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Maria Natália Dias Soeiro Cordeiro. She did the first degree in Chemistry at the University of Porto (Portugal), followed by a Ph.D. in Monte Carlo simulations of aqueous ionic solutions at the same University, with trainees at the University of Barcelona (Spain) and University of Pisa (Italy). In 2003, she became an Associate Professor in Theoretical Chemistry at the University of Porto, where she still is today. She now heads the Chemoinformatics and Materials Research Group (QUIMAT; Thematic Line: Functional Materials) at the Associated Laboratory for Green Chemistry (LAQV@REQUIMTE). She has also carried out extensive evaluation work for several research national and foreign entities as well as universities.
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Identificação

Identificação pessoal

Nome completo
MARIA NATÁLIA DIAS SOEIRO CORDEIRO

Nomes de citação

  • Cordeiro, M. Natalia D. S.

Identificadores de autor

Ciência ID
F615-6969-9072
ORCID iD
0000-0003-3375-8670
Google Scholar ID
https://scholar.google.com/citations?user=nsoC2TUAAAAJ&hl=es
Researcher Id
ISV-0249-2023
Scopus Author Id
56375687800

Telefones

Fax
  • 220402659 (Profissional)
Telefone
  • 220402502 (Profissional)

Domínios de atuação

  • Ciências Exatas - Química - Química Física

Idiomas

Idioma Conversação Leitura Escrita Compreensão Peer-review
Francês Utilizador independente (B1) Utilizador proficiente (C1) Utilizador independente (B1) Utilizador independente (B1)
Espanhol; Castelhano Utilizador independente (B1) Utilizador proficiente (C1) Utilizador proficiente (C1) Utilizador proficiente (C1)
Inglês Utilizador independente (B1) Utilizador proficiente (C1) Utilizador independente (B1) Utilizador proficiente (C1)
Italiano Utilizador independente (B1) Utilizador independente (B1) Utilizador elementar (A1) Utilizador independente (B1)
Português (Idioma materno)
Russo Utilizador elementar (A1) Utilizador elementar (A1) Utilizador elementar (A1) Utilizador elementar (A1)
Formação
Grau Classificação
2010 - 2010
Concluído
 Habilitation in Chemistry (Título de Agregado)
Universidade do Porto Faculdade de Ciências, Portugal
"Lesson: Computer Simulation of Chemistry Problems" (TESE/DISSERTAÇÃO)
 Approved by unanimity
2006/02/01
Concluído
 PhD in Chemistry (Título de especialista)
Universidade de Vigo, Espanha
1995 - 1996
Concluído
 PhD in Theoretical Chemistry (Doutoramento)
Especialização em Theoretical Chemistry
Universidade do Porto Faculdade de Ciências, Portugal
"A Monte Carlo Study of the Hydration of Cu(I) and Cu(II) Ions" (TESE/DISSERTAÇÃO)
 Honor and Distinction
Percurso profissional

Ciência

Categoria Profissional
Instituição de acolhimento 		Empregador
2024/01/13 - 2024/03/09 Investigador visitante (Investigação) Indian Institute of Technology Kanpur Department of Chemical Engineering, Índia
Indian Institute of Technology Kanpur Department of Chemical Engineering, Índia
2016/09/21 - 2017/06/21 Investigador principal convidado (carreira) (Investigação) Technische Universität München Fakultät für Chemie, Alemanha
Technische Universität München Fakultät für Chemie, Alemanha
2009/09/01 - 2010/09/01 Investigador principal convidado (carreira) (Investigação) Universidade de Vigo Facultad de Ciencias, Espanha
Universidade de Vigo Facultad de Ciencias, Espanha
2008 - 2008 Investigador visitante (Investigação) Eötvös Loránd Tudományegyetem Kémiai Intézet, Hungria
Eötvös Loránd Tudományegyetem Kémiai Intézet, Hungria
2007 - 2007 Investigador visitante (Investigação) The University of Edinburgh Institute for Materials and Processes, Reino Unido
The University of Edinburgh Institute for Materials and Processes, Reino Unido
2002/09/01 - 2003/09/01 Investigador principal convidado (carreira) (Investigação) Universidade de Santiago de Compostela Facultade de Química, Espanha
Universidade de Santiago de Compostela Facultade de Química, Espanha
1990/01/01 - 1991/12/31 Estagiário de Investigação (Investigação) Università degli Studi di Pisa, Itália
1987/09/01 - 1989/12/31 Estagiário de Investigação (Investigação) Universitat Autònoma de Barcelona, Espanha

Docência no Ensino Superior

Categoria Profissional
Instituição de acolhimento 		Empregador
2003/06/15 - Atual Professor Associado (Docente Universitário) Universidade do Porto Faculdade de Ciências, Portugal
Universidade do Porto Faculdade de Ciências, Portugal
1996/03/06 - 2003/07/01 Professor Auxiliar (Docente Universitário) Universidade do Porto Faculdade de Ciências, Portugal
Universidade do Porto Faculdade de Ciências, Portugal

Outros

Categoria Profissional
Instituição de acolhimento 		Empregador
2022 - Atual Member of Associated Editorial Board of Molecular Diversity Springer Nature Switzerland AG Basel, Suiça
2019 - Atual Editorial Board Member of International Journal of Molecular Sciences Multidisciplinary Digital Publishing Institute AG, Suiça
2018 - Atual Editorial Board Member of Molecules Multidisciplinary Digital Publishing Institute AG, Suiça
2015 - Atual Editorial Board Member of International Journal of Quantitative Structure-Property Relationships IGI Global, Estados Unidos
2012 - Atual Editorial Board Member of Journal of Chemistry John Wiley & Sons Inc, Reino Unido
Projetos

Projeto

Designação Financiadores
2025/01 - Atual BEE4CHEESE
PL24-00071
Investigador
Fundação para a Ciência e a Tecnologia
2022/01/01 - Atual Paper-based molecularly imprinted polymer devices for the analysis of pharmaceuticals
PTDC/QUI-QAN/3899/2021
Investigador
REQUIMTE LAQV Porto, Portugal

Universidad de Oviedo, Espanha
Fundação para a Ciência e a Tecnologia
Em curso
2018 - 2022/12/31 REActivity Learning Machines
PTDC/QUI-QIN/30649/2017
PTDC/QUI-QIN/30649/2017
Investigador responsável
REQUIMTE LAQV Porto, Portugal
 Fundação para a Ciência e a Tecnologia
2018/09 - 2022 Green CO2 Technologies for the Cleaning of Plastics in Museums and Heritage Collections
PTDC/ART-OUT/29692/2017
PTDC/ART-OUT/29692/2017
Investigador
REQUIMTE LAQV Porto, Portugal
 Fundação para a Ciência e a Tecnologia
Concluído
2019/01/01 - 2020/12/31 LAQV-REQUIMTE (Associated Laboratory for Green Chemistry - Clean Technologies and Processes)
UIDP/50006/2020
Investigador
REQUIMTE LAQV Porto, Portugal
 Fundação para a Ciência e a Tecnologia
Em curso
2019/01/01 - 2019/12/31 LAQV (Associated Laboratory for Green Chemistry - Clean Technologies and Processes)
UID/QUI/50006/2019
LA/P/0008/2020
10.54499/LA/P/0008/2020
Universidade do Porto Faculdade de Ciências, Portugal

Rede de Química e Tecnologia Laboratório Associado para a Química Verde, Portugal

Universidade do Porto Instituto de Ciências Tecnologias e Agroambiente, Portugal

Universidade de Aveiro, Portugal

Associação para a Inovação e Desenvolvimento da FCT, Portugal

Universidade de Évora, Portugal

Unidade de Investigação Vidro e Cerâmica para as Artes, Portugal

Universidade de Lisboa Instituto Dom Luiz, Portugal

Universidade NOVA de Lisboa, Portugal
Fundação para a Ciência e a Tecnologia
Concluído
2019/01/01 - 2019/12/31 Associated Laboratory for Green Chemistry - Clean Technologies and Processes
UID/QUI/50006/2019
Universidade do Porto Faculdade de Ciências, Portugal

Rede de Química e Tecnologia Laboratório Associado para a Química Verde, Portugal

Universidade do Porto Instituto de Ciências Tecnologias e Agroambiente, Portugal

Universidade Nova de Lisboa Associação para a Inovação e Desenvolvimento da FCT, Portugal
Fundação para a Ciência e a Tecnologia
Concluído
2016/06 - 2019/05 NanoDesk
Nº1953/D48C16
Investigador responsável
Universidade do Porto Faculdade de Ciências, Portugal

Instituto Tecnológico del Embalaje Transporte y Logistica, Espanha

Universitat Rovira i Virgili, Espanha

Instituto Valenciano de Seguridad y Salud en el Trabajo, Espanha

International Iberian Nanotechnology Laboratory, Portugal

Centre d’Élaboration de Matériaux et d’Etudes Structurales - CNRS, França
European Commission
Concluído
2018/09/01 - 2019/04/30 Computational Chemistry and Computer-Aided Drug Design
IIT/GIAN/S-19/1814
Investigador responsável
Universidade do Porto Faculdade de Ciências, Portugal

Shri Guru Sandipani Institute of Technology and Science, Índia
Global Initiative of Academic Networks (GIAN)
Concluído
2016/03/01 - 2019 FOODnanoHEALTH
NORTE-01-0145-FEDER-000011
Investigador
Universidade do Porto Instituto de Ciências e Tecnologias Agrárias e Agro-Alimentares, Portugal
 Fundação para a Ciência e a Tecnologia
Concluído
2015/01/01 - 2018/12/31 UnIdade Ciências Biomoleculares Aplicadas
68341
Investigador
REQUIMTE LAQV Porto, Portugal

Universidade do Porto Instituto de Ciências e Tecnologias Agrárias e Agro-Alimentares, Portugal
Fundação para a Ciência e a Tecnologia
2013/11/01 - 2016/12/31 Molecular Simulation Study of the Wetting Behaviour of Polymer Grafted Silica Surfaces
INT/PORTUGAL/P-05/2013
Investigador responsável
Universidade do Porto Departamento de Química e Bioquímica, Portugal

Indian Institute of Technology Kanpur, Índia
Fundação para a Ciência e a Tecnologia

Department of Science and Technology
Concluído
2012/02 - 2015/01 CODECAT: COmputational DEsign of new CATalysts for the water gas shift reaction
Provided by PTCRIS: 117439
117439
Investigador responsável
REQUIMTE LAQV Porto, Portugal

Universidade de Aveiro CICECO, Portugal
Fundação para a Ciência e a Tecnologia, I.P.
Concluído
2013 - 2015 Nanochemistry
NORTE-07-0124-FEDER-000067
Investigador
REQUIMTE LAQV Porto, Portugal
 Fundação para a Ciência e a Tecnologia
Concluído
2013/01/01 - 2014/12/31 Theoretical and experimental investigation of polymer layers grafted onto surfaces as protection against protein adsorption
SK-PT-0015-12
Investigador responsável
Universidade do Porto Faculdade de Ciências, Portugal

International Laser Center, Eslováquia
Fundação para a Ciência e a Tecnologia

Department of International Cooperation in Science and Technology | Division of Science and Technology
Concluído
2011/01/20 - 2014/01/19 BP4Brain - Benzopyran a privileged structure for the rational design of multi-target compounds with potential application in neurodegenerative diseases
PTDC/QUI-QUI/113687/2009
Universidade do Porto Faculdade de Ciências, Portugal

Universidade do Porto Centro de Investigação em Química, Portugal

Instituto Politécnico do Porto Instituto Superior de Engenharia do Porto, Portugal

Cooperativa de Ensino Superior Politécnico e Universitário CRL, Portugal
Fundação para a Ciência e a Tecnologia
Concluído
2011/01 - 2013/12 Computational approach to functionalized gold surfaces and nanoparticles
112241
Provided by PTCRIS: 112241
Investigador responsável
REQUIMTE LAQV Porto, Portugal

Rede de Química e Tecnologia Laboratório Associado para a Química Verde, Portugal
Fundação para a Ciência e a Tecnologia, I.P.
2010/06 - 2013/11 NanoPest - Nanotecnology for Pesticide Management
Provided by PTCRIS: 105044
105044
Investigador
Fundação para a Ciência e a Tecnologia
Concluído
2010/03 - 2013/03 Equilibrium, structure and dynamics of liquid-liquid interfaces involving ionic liquids
104195
Provided by PTCRIS: 104195
Investigador responsável
REQUIMTE LAQV Porto, Portugal

Universidade do Porto Laboratório de Processos de Separação e Reacção Laboratório de Catálise e Materiais, Portugal
Fundação para a Ciência e a Tecnologia, I.P.
2011/01/01 - 2012/12/31 Strategic Project - LA 6 - 2011-2012
PEst-C/EQB/LA0006/2011
Universidade NOVA de Lisboa Faculdade de Ciências e Tecnologia, Portugal

Universidade do Porto Instituto de Ciências Tecnologias e Agroambiente, Portugal

Rede de Química e Tecnologia Laboratório Associado para a Química Verde, Portugal
Fundação para a Ciência e a Tecnologia
Concluído
2008/01 - 2011/07 Fabrication of ordered mesoporous carbon networks for catalysts support
Provided by PTCRIS: 65718
65718
Investigador
Fundação para a Ciência e a Tecnologia, I.P.
2008/01/01 - 2011/03/31 New therapeutic approaches in cancer: rational design and synthesis of new adenosine A3 receptor ligands
PTDC/QUI/70359/2006
Universidade de Coimbra, Portugal

Universidade de Coimbra Unidade de Investigação e Desenvolvimento Química-Física Molecular, Portugal

Instituto Politécnico do Porto Instituto Superior de Engenharia do Porto, Portugal
Fundação para a Ciência e a Tecnologia
Concluído
2007/01 - 2009/06 Development of New Anticancer Agents: Phenolic Derivatives of Natural or Synthetic Origin - Structure-Activity Relationships
Provided by PTCRIS: 82117
82117
Provided by PTCRIS: 55631
55631
Investigador
Fundação para a Ciência e a Tecnologia
Concluído
2006 - 2008 High-performance parallel computer facility for computational chemistry at the Associated Laboratory REQUIMTE
REEQ/1236/QUI/2006
REEQ/1236/QUI/2006
Investigador
REQUIMTE LAQV Porto, Portugal
 Fundação para a Ciência e a Tecnologia
2002 - 2005 Electrocatalytic Reactivity of Gold Chiral Surfaces
POCTI/QUI/41704/2001
Investigador responsável
Universidade do Porto Instituto de Ciências e Tecnologias Agrárias e Agro-Alimentares, Portugal

Universidade do Porto Centro de Investigação em Química, Portugal
Fundação para a Ciência e a Tecnologia
Concluído
2001 - 2004 Experimental and Theoretical Studies on Model and Supported Catalysts: Catalytic Systems with Industrial and Environmental Relevance
POCTI/ QUI/33765/99
Investigador
Fundação para a Ciência e a Tecnologia
Concluído
1997 - 2000 Molecular Control of Chemical Reactivity on Nanostructured Materials: Applications in Catalysis
PRAXIS/3/3.1/MA/1780/95
Investigador
Fundação para a Ciência e a Tecnologia, I.P.
1997 - 1999 A Theoretical Approach to the Study of Adsorption on Metallic Surfaces
PRAXIS/PCEX/C/QUI/61/96
Investigador
Fundação para a Ciência e a Tecnologia, I.P.
1996 - 1999 Electrochemistry at Liquid Membranes: Fundamental Aspects
PRAXIS/2/2.1/QUI/474/94
Outra
Fundação para a Ciência e Tecnologia, I.P.
Concluído
Produções

Publicações

Artigo em conferência
  1. Moura, Ana S.; Barreiros, João; Cordeiro, M. Natália D. S.. "Drugs, Achievements and Educational Systems: Predictive Models for Society and Education through Speculative Data". Valencia, 2020.
    Publicado • 10.4995/head20.2020.11156
  2. Vasumathi, V.; Cordeiro, M.N.D.S.. "How reliable is the ReaxFF potential for describing the structure of alkanethiols on gold? A molecular dynamics study". 2014.
    10.1088/1742-6596/490/1/012006
  3. Speck-Planche, A.; Cordeiro, M.N.D.S.. "Chemoinformatics in drug design. Artificial neural networks for simultaneous prediction of anti-enterococci activities and toxicological profiles". 2013.
Artigo em revista
  1. Figueiredo, Nádia M.; Voroshylova, Iuliia V.; Ferreira, Elisabete S.C.; Fonseca, Andreia da Palma; Marques, Jorge M.C.; Cordeiro, M. Natália D.S.. "Properties and interactions of magnetic ionic Liquids: Focus on greenhouse gas capture from MD simulations". Separation and Purification Technology 364 (2025): 132329. https://doi.org/10.1016/j.seppur.2025.132329.
    10.1016/j.seppur.2025.132329
  2. José L. C. Fajín; Amit Kumar Halder; M. Natália D. S. Cordeiro. "Machine Learning-Guided Prediction of Activation Energies for Catalyst Design in the Water Gas Shift Reaction". The Journal of Physical Chemistry C (2025): https://doi.org/10.1021/acs.jpcc.4c08108.
    10.1021/acs.jpcc.4c08108
  3. González-Durruthy, Michael; Halder, Amit K.; Moura, Ana S.; Cordeiro, M. Natalia D.S.. "Predicting Mito-Target Interactions for Per-and Poly-Fluoroalkyl Compounds: Mapping Mitochondrial Toxicity on Zebrafish Voltage-Dependent Anion Channel 2". Aquatic Toxicology (2025): 107302. https://doi.org/10.1016/j.aquatox.2025.107302.
    10.1016/j.aquatox.2025.107302
  4. Voroshylova, Iuliia V.; Ferreira, Elisabete S. C.; Cordeiro, M. Natália D. S.. "Influence of Deep Eutectic Solvent Composition on Micelle Properties: A Molecular Dynamics Study". Molecules 30 3 (2025): 574. https://doi.org/10.3390/molecules30030574.
    10.3390/molecules30030574
  5. Halder, Amit Kumar; Pradhan, Tanushree; Cordeiro, M. Natália D. S.. "Predicting the Aquatic Toxicity of Pharmaceutical and Personal Care Products: A Multitasking Modeling Approach". Applied Sciences 15 3 (2025): 1246. https://doi.org/10.3390/app15031246.
    10.3390/app15031246
  6. Kleandrova, Valeria V.; Cordeiro, M. Natália D. S.; Speck-Planche, Alejandro. "Perturbation-Theory Machine Learning for Multi-Objective Antibacterial Discovery: Current Status and Future Perspectives". Applied Sciences 15 3 (2025): 1166. https://doi.org/10.3390/app15031166.
    10.3390/app15031166
  7. Bediaga-Bañeres, Harbil; Moreno-Benítez, Isabel; Arrasate, Sonia; Pérez-Álvarez, Leyre; Halder, Amit K.; Cordeiro, M. Natalia D. S.; González-Díaz, Humberto; Vilas-Vilela, José Luis. "Artificial Intelligence-Driven Modeling for Hydrogel Three-Dimensional Printing: Computational and Experimental Cases of Study". Polymers 17 1 (2025): 121. https://doi.org/10.3390/polym17010121.
    10.3390/polym17010121
  8. Kleandrova, Valeria V.; Cordeiro, M. Natália D. S.; Speck-Planche, Alejandro. "Perturbation-theory machine learning for mood disorders: virtual design of dual inhibitors of NET and SERT proteins". BMC Chemistry 19 1 (2025): https://doi.org/10.1186/s13065-024-01376-z.
    10.1186/s13065-024-01376-z
  9. Halder, Amit Kumar; Haghbakhsh, Reza; Ferreira, Elisabete S.C.; Duarte, Ana Rita C.; Cordeiro, M. Natalia D. S.. Autor correspondente: Cordeiro, M. Natalia D. S.. "Machine learning-driven prediction of deep eutectic solvents’ heat capacity for sustainable process design". Journal of Molecular Liquids 418 (2025): 126707. https://doi.org/10.1016/j.molliq.2024.126707.
    10.1016/j.molliq.2024.126707
  10. Kleandrova, Valeria V.; Cordeiro, M. Natália D. S.; Speck-Planche, Alejandro. "In Silico Approach for Antibacterial Discovery: PTML Modeling of Virtual Multi-Strain Inhibitors Against Staphylococcus aureus". Pharmaceuticals 18 2 (2025): 196. https://doi.org/10.3390/ph18020196.
    10.3390/ph18020196
  11. Eudes Eterno Fileti; Iuliia V. Voroshylova; M. Natália D. S. Cordeiro; Thaciana Malaspina. "A computational study of the ternary mixtures of NaPF6–EC and choline glycine ionic liquid". Physical Chemistry Chemical Physics (2025): https://doi.org/10.1039/D4CP04061A.
    10.1039/D4CP04061A
  12. Valeria V. Kleandrova; M. Natália D. S. Cordeiro; Alejandro Speck-Planche. "Perturbation Theory Machine Learning Model for Phenotypic Early Antineoplastic Drug Discovery: Design of Virtual Anti-Lung-Cancer Agents". Applied Sciences (2024): https://doi.org/10.3390/app14209344.
    10.3390/app14209344
  13. Eterno Fileti, Eudes; Voroshylova, Iuliia V.; Ferreira, Elisabete S.C.; Natália D.S. Cordeiro, M.; Malaspina, Thaciana. "Ab initio molecular dynamics study of hydroxyl positioning in butanediol and its impact on deep eutectic solvent structure". Journal of Molecular Liquids 409 (2024): 125548. http://dx.doi.org/10.1016/j.molliq.2024.125548.
    10.1016/j.molliq.2024.125548
  14. Valeria V. Kleandrova; M. Natália D. S. Cordeiro; Alejandro Speck-Planche. "Ligand-Based Approach for Multi-Target Drug Discovery: PTML Modeling of Triple-Target Inhibitors". Current Topics in Medicinal Chemistry (2024): https://doi.org/10.2174/0115680266325897240815112505.
    10.2174/0115680266325897240815112505
  15. José Ferraz-Caetano; Filipe Teixeira; M. Natália D.S. Cordeiro. "Data-driven, explainable machine learning model for predicting volatile organic compounds’ standard vaporization enthalpy". Chemosphere (2024): https://doi.org/10.1016/j.chemosphere.2024.142257.
    10.1016/j.chemosphere.2024.142257
  16. Müllerová, Simona; Malcek, Michal; Bucinsky, Lukas; Cordeiro, Maria Natália Dias Soeiro. Autor correspondente: Malcek, Michal. "Exploring hydrogen binding and activation on transition metal-modified circumcoronene". Carbon Letters (2024): http://dx.doi.org/10.1007/s42823-024-00709-1.
    10.1007/s42823-024-00709-1
  17. Ferreira, Elisabete S.C.; Voroshylova, Iuliia V.; Cordeiro, M.Natália D.S.. Autor correspondente: Ferreira, Elisabete S.C.. "Probing the interface of choline chloride-based deep eutectic solvent ethaline with gold surfaces: A molecular dynamics simulation study". Surfaces and Interfaces 46 (2024): 104051. http://dx.doi.org/10.1016/j.surfin.2024.104051.
    10.1016/j.surfin.2024.104051
  18. Cordeiro, M. Natalia D. S.; Figueiredo, Nádia; Iuliia V. Voroshylova; Ferreira, Elisabete S.C.; Marques, Jorge M. C. . Autor correspondente: Figueiredo, Nádia. "Magnetic Ionic Liquids: Current Achievements and Future Perspectives with a Focus on Computational Approaches". Chemical Reviews (2024): https://doi.org/10.1021/acs.chemrev.3c00678.
    No prelo • https://doi.org/10.1021/acs.chemrev.3c00678
  19. Mondal, Ismail; Halder, Amit Kumar; Pattanayak, Nirupam; Mandal, Sudip Kumar; Cordeiro, M. Natalia D. S.. Autor correspondente: Cordeiro, M. Natalia D. S.. "Shaping the Future of Obesity Treatment: In Silico Multi-Modeling of IP6K1 Inhibitors for Obesity and Metabolic Dysfunction". Pharmaceuticals 17 2 (2024): 263. http://dx.doi.org/10.3390/ph17020263.
    10.3390/ph17020263
  20. Fajín, José L.C.; Cordeiro, M. Natália D.S.. Autor correspondente: Cordeiro, M. Natália D.S.. "Renewable hydrogen production from biomass derivatives or water on trimetallic based catalysts". Renewable and Sustainable Energy Reviews 189 (2024): 113909. http://dx.doi.org/10.1016/j.rser.2023.113909.
    10.1016/j.rser.2023.113909
  21. Ferraz-Caetano, José; Teixeira, Filipe; Cordeiro, M. Natalia D. S.. Autor correspondente: Ferraz-Caetano, José. "Navigating Epoxidation Complexity: Building a Data Science Toolbox to Design Vanadium Catalysts". New Journal of Chemistry (2024): http://dx.doi.org/10.1039/d3nj05784d.
    No prelo • 10.1039/d3nj05784d
  22. Fajin, Jose L. C.; Cordeiro, M. Natalia D. S.. "Glycerol conversion into added-value products on Ni-Cu based catalysts: Investigating mechanistic variations via catalyst modulation". Molecular Catalysis (2024): https://publons.com/wos-op/publon/69434163/.
    10.1016/J.MCAT.2024.114168
  23. Fileti, Eudes Eterno; Voroshylova, Iuliia V.; Ferreira, Elisabete S. C.; Cordeiro, M. Natalia D. S.; Malaspina, Thaciana. "Ab initio molecular dynamics study of hydroxyl positioning in butanediol and its impact on deep eutectic solvent structure". Journal of Molecular Liquids (2024): https://publons.com/wos-op/publon/69006553/.
    10.1016/J.MOLLIQ.2024.125548
  24. Valeria V. Kleandrova; M. Natália D. S. Cordeiro; Alejandro Speck-Planche. "Optimizing drug discovery using multitasking models for quantitative structure–biological effect relationships: an update of the literature". Expert Opinion on Drug Discovery (2023): https://doi.org/10.1080/17460441.2023.2251385.
    10.1080/17460441.2023.2251385
  25. Malaspina, Thaciana; Voroshylova, Iuliia V.; Cordeiro, M. Natália D.S.; Fileti, Eudes Eterno. Autor correspondente: Voroshylova, Iuliia V.. "Probing the local structures of Choline-Glycine Electrolytes: Insights from ab initio simulations". Journal of Molecular Liquids 390 (2023): 122946. http://dx.doi.org/10.1016/j.molliq.2023.122946.
    10.1016/j.molliq.2023.122946
  26. Kleandrova, Valeria V; DS Cordeiro, Maria Natália; Speck-Planche, Alejandro. Autor correspondente: Speck-Planche, Alejandro. "Current in silico methods for multi-target drug discovery in early anticancer research: the rise of the perturbation-theory machine learning approach". Future Medicinal Chemistry 15 18 (2023): 1647-1650. http://dx.doi.org/10.4155/fmc-2023-0241.
    10.4155/fmc-2023-0241
  27. Sar, Shuvam; Mitra, Soumya; Panda, Parthasarathi; Mandal, Subhash C.; Ghosh, Nilanjan; Halder, Amit Kumar; Cordeiro, Maria Natalia D. S.. Autor correspondente: Cordeiro, Maria Natalia D. S.. "In Silico Modeling and Structural Analysis of Soluble Epoxide Hydrolase Inhibitors for Enhanced Therapeutic Design". Molecules 28 17 (2023): 6379. http://dx.doi.org/10.3390/molecules28176379.
    10.3390/molecules28176379
  28. Ferraz-Caetano, José; Teixeira, Filipe; Cordeiro, M. Natália D. S.. Autor correspondente: Cordeiro, M. Natália D. S.. "Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy". Journal of Chemical Information and Modeling (2023): http://dx.doi.org/10.1021/acs.jcim.3c00544.
    10.1021/acs.jcim.3c00544
  29. Ferraz-Caetano, José; Teixeira, Filipe; Cordeiro, Maria Natália Dias Soeiro. Autor correspondente: Cordeiro, Maria Natália Dias Soeiro. "Systematic Development of Vanadium Catalysts for Sustainable Epoxidation of Small Alkenes and Allylic Alcohols". International Journal of Molecular Sciences 24 15 (2023): 12299. http://dx.doi.org/10.3390/ijms241512299.
    10.3390/ijms241512299
  30. Amit Kumar Halder; Soumya Mitra; Maria Natalia D. S. Cordeiro. "Designing multi-target drugs for the treatment of major depressive disorder". Expert Opinion on Drug Discovery (2023): https://doi.org/10.1080/17460441.2023.2214361.
    10.1080/17460441.2023.2214361
  31. Soumya Mitra; Amit Kumar Halder; Nilanjan Ghosh; Subhash C. Mandal; M. Natália D.S. Cordeiro. "Multi-model in silico characterization of 3-benzamidobenzoic acid derivatives as partial agonists of Farnesoid X receptor in the management of NAFLD". Computers in Biology and Medicine (2023): https://doi.org/10.1016/j.compbiomed.2023.106789.
    10.1016/j.compbiomed.2023.106789
  32. Cátia A. Bonito; Ricardo J. Ferreira; Maria-José. U. Ferreira; Fernando Durães; Emília Sousa; Jean-Pierre Gillet; M. Natália D. S. Cordeiro; Daniel J. V. A. dos Santos. "Probing the Allosteric Modulation of P-Glycoprotein: A Medicinal Chemistry Approach Toward the Identification of Noncompetitive P-Gp Inhibitors". ACS Omega (2023): https://doi.org/10.1021/acsomega.2c08273.
    10.1021/acsomega.2c08273
  33. Concu, R; Cordeiro, MNDS; Pérez Pérez, M; Fdez Riverola, F. "MOZART, a QSAR Multi-Target Web-Based Tool to Predict Multiple Drug–Enzyme Interactions". Molecules (2023):
    10.3390/molecules28031182
  34. Bonito, CA; Ferreira, RJ; Ferreira, MJU; Gillet, JP; Cordeiro, MNDS; dos Santos, DJVA. "Long-range communication between transmembrane- and nucleotide-binding domains does not depend on drug binding to mutant P-glycoprotein". JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2023):
    10.1080/07391102.2023.2181633
  35. Gonzalez-Durruthy, M; Concu, R; Vendrame, LFO; Martins, MO; Zanella, I; Ruso, JM; Cordeiro, MNDS. "Computational Modeling on Binding Interactions of Cyclodextrins with the Human Multidrug Resistance P-glycoprotein Toward Efficient Drug-delivery System Applications". CURRENT TOPICS IN MEDICINAL CHEMISTRY (2023):
    10.2174/1568026622666220303115102
  36. Halder, A.K.; Moura, A.S.; Cordeiro, M.N.D.S.. "Predicting the ecotoxicity of endocrine disruptive chemicals: Multitasking in silico approaches towards global models". Science of the Total Environment 889 (2023): http://www.scopus.com/inward/record.url?eid=2-s2.0-85160448388&partnerID=MN8TOARS.
    10.1016/j.scitotenv.2023.164337
  37. Zuzana Benková; Peter Cakánek; Maria Natália D. S. Cordeiro. "Adsorption of Peptides onto Carbon Nanotubes Grafted with Poly(ethylene Oxide) Chains: A Molecular Dynamics Simulation Study". Nanomaterials (2022): https://doi.org/10.3390/nano12213795.
    10.3390/nano12213795
  38. Meng Ji; Lihong Zhang; Xuming Zhuang; Chunyuan Tian; Feng Luan; Maria Natália D. S. Cordeiro. "Toxicity Assessment of the Binary Mixtures of Aquatic Organisms Based on Different Hypothetical Descriptors". Molecules (2022): https://doi.org/10.3390/molecules27196389.
    10.3390/molecules27196389
  39. Amit Kumar Halder; Reza Haghbakhsh; Iuliia V. Voroshylova; Ana Rita C. Duarte; Maria Natalia D. S. Cordeiro. "Predicting the Surface Tension of Deep Eutectic Solvents: A Step Forward in the Use of Greener Solvents". Molecules (2022): https://doi.org/10.3390/molecules27154896.
    10.3390/molecules27154896
  40. Patrícia Rebelo; João G. Pacheco; Iuliia V. Voroshylova; Isabel Seguro; Maria Natália D. S. Cordeiro; Cristina Delerue-Matos. "Computational Modelling and Sustainable Synthesis of a Highly Selective Electrochemical MIP-Based Sensor for Citalopram Detection". Molecules (2022): https://doi.org/10.3390/molecules27103315.
    10.3390/molecules27103315
  41. Amit Kumar Halder; Ana S. Moura; Maria Natália D. S. Cordeiro. "Moving Average-Based Multitasking In Silico Classification Modeling: Where Do We Stand and What Is Next?". International Journal of Molecular Sciences 23 9 (2022): 4937-4937. https://doi.org/10.3390/ijms23094937.
    10.3390/ijms23094937
  42. Halder, Amit K.; Ambure, Pravin; Pérez-Castillo, Y.; Cordeiro, M. Natalia D. S.; Ambure, P; Perez-Castillo, Y; Halder, AK; Cordeiro, MNDS. "Turning deep-eutectic solvents into value-added products for CO2 capture: A desirability-based virtual screening study". Journal of CO2 Utilization 58 (2022): 101926. https://doi.org/10.1016/j.jcou.2022.101926.
    Publicado • 10.1016/j.jcou.2022.101926
  43. Rebelo, Patrícia; Pacheco, João G.; Voroshylova, Iuliia V.; Melo, André; Cordeiro, M. Natalia D. S.; Delerue-Matos, Cristina. "A simple electrochemical detection of atorvastatin based on disposable screen-printed carbon electrodes modified by molecularly imprinted polymer: Experiment and simulation". Analytica Chimica Acta 1194 (2022): 339410. http://dx.doi.org/10.1016/j.aca.2021.339410.
    10.1016/j.aca.2021.339410
  44. Halder, Amit Kumar; Delgado, António H.S.; Cordeiro, M. Natalia D. S.. "First multi-target QSAR model for predicting the cytotoxicity of acrylic acid-based dental monomers". Dental Materials 38 2 (2022): 333-346. http://dx.doi.org/10.1016/j.dental.2021.12.014.
    10.1016/j.dental.2021.12.014
  45. Fajín, José L. C.; Cordeiro, M. Natalia D. S.. "N2O Hydrogenation on Silver Doped Gold Catalysts, a DFT Study". Nanomaterials 12 3 (2022): 394. http://dx.doi.org/10.3390/nano12030394.
    10.3390/nano12030394
  46. Ferro-Costas, David; Cordeiro, M. Natalia D. S.; Fernández-Ramos, Antonio. "An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers". Physical Chemistry Chemical Physics 24 5 (2022): 3043-3058. http://dx.doi.org/10.1039/d1cp03928h.
    Publicado • 10.1039/d1cp03928h
  47. Ghosh, A; Panda, P; Halder, AK; Cordeiro, MNDS; Ghosh, Abhishek; Panda, Parthasarathi; Halder, Amit Kumar; Cordeiro, Maria Natalia D. S.. Autor correspondente: Cordeiro, Maria Natalia D. S.. "In silico characterization of aryl benzoyl hydrazide derivatives as potential inhibitors of RdRp enzyme of H5N1 influenza virus". FRONTIERS IN PHARMACOLOGY 13 (2022): http://dx.doi.org/10.3389/fphar.2022.1004255.
    10.3389/fphar.2022.1004255
  48. Fajín, José L. C.; Cordeiro, M. Natalia D. S.. "Insights into the Mechanism of Methanol Steam Reforming for Hydrogen Production over Ni–Cu-Based Catalysts". ACS Catalysis 12 1 (2021): 512-526. http://dx.doi.org/10.1021/acscatal.1c03997.
    10.1021/acscatal.1c03997
  49. Amit Kumar Halder; M. Natália Dias Soeiro Cordeiro. "QSAR-Co-X: an open source toolkit for multitarget QSAR modelling". Journal of Cheminformatics (2021): https://doi.org/10.1186/s13321-021-00508-0.
    10.1186/s13321-021-00508-0
  50. Benková, Z.; Cordeiro, M.N.D.S.. "Structural behavior of monomer of SARS-CoV-2 spike protein during initial stage of adsorption on graphene". Materials Today Chemistry 22 (2021): 100572. http://dx.doi.org/10.1016/j.mtchem.2021.100572.
    10.1016/j.mtchem.2021.100572
  51. Amit Kumar Halder; M. Natália D. S. Cordeiro. "Multi-Target In Silico Prediction of Inhibitors for Mitogen-Activated Protein Kinase-Interacting Kinases". Biomolecules 11 11 (2021): 1670-1670. https://doi.org/10.3390/biom11111670.
    10.3390/biom11111670
  52. Rebelo, Patrícia; Pacheco, João G.; Voroshylova, Iuliia V.; Cordeiro, M. Natália D.S.; Delerue-Matos, Cristina. "Development of a molecular imprinted electrochemiluminescence sensor for amitriptyline detection: From MD simulations to experimental implementation". Electrochimica Acta 397 (2021): 139273. http://dx.doi.org/10.1016/j.electacta.2021.139273.
    10.1016/j.electacta.2021.139273
  53. Lbadaoui-Darvas, Mária; Garberoglio, Giovanni; Karadima, Katerina S.; Cordeiro, M. Natália D. S.; Nenes, Athanasios; Takahama, Satoshi. "Molecular simulations of interfacial systems: challenges, applications and future perspectives". Molecular Simulation (2021): 1-38. http://dx.doi.org/10.1080/08927022.2021.1980215.
    10.1080/08927022.2021.1980215
  54. Amit Kumar Halder; Reza Haghbakhsh; Iuliia V. Voroshylova; Ana Rita C. Duarte; M. Natalia D. S. Cordeiro. "Density of Deep Eutectic Solvents: The Path Forward Cheminformatics-Driven Reliable Predictions for Mixtures". Molecules (2021): https://doi.org/10.3390/molecules26195779.
    10.3390/molecules26195779
  55. González-Veloso, Iván; Figueiredo, Nádia M.; Cordeiro, M. Natalia D. S.. Autor correspondente: González-Veloso, Iván. "Unravelling the Interactions of Magnetic Ionic Liquids by Energy Decomposition Schemes: Towards a Transferable Polarizable Force Field". Molecules 26 18 (2021): 5526. http://dx.doi.org/10.3390/molecules26185526.
    Acesso aberto • Publicado • 10.3390/molecules26185526
  56. Giri, Amal Kanta; Cordeiro, M. Natália D.S.. Autor correspondente: Giri, Amal Kanta. "Heavy metal ion separation from industrial wastewater using stacked graphene Membranes: A molecular dynamics simulation study". Journal of Molecular Liquids 338 (2021): 116688. http://dx.doi.org/10.1016/j.molliq.2021.116688.
    10.1016/j.molliq.2021.116688
  57. Elisabete S. C. Ferreira; Iuliia V. Voroshylova; Nádia M. Figueiredo; M. Natália D. S. Cordeiro. "Molecular dynamic study of alcohol-based deep eutectic solvents". The Journal of Chemical Physics (2021): https://doi.org/10.1063/5.0058561.
    10.1063/5.0058561
  58. Amit Kumar Halder; M. Natália D. S. Cordeiro. "AKT Inhibitors: The Road Ahead to Computational Modeling-Guided Discovery". International Journal of Molecular Sciences (2021): https://doi.org/10.3390/ijms22083944.
    10.3390/ijms22083944
  59. Patricia Ferreira Schopf; Ivana Zanella; M. Natália D. S. Cordeiro; Juan M. Ruso; Michael González-Durruthy; Mirkos Ortiz Martins. "Nanomarker for Early Detection of Alzheimer's Disease Combining Ab initio DFT Simulations and Molecular Docking Approach". Biophysica (2021): https://doi.org/10.3390/biophysica1020007.
    10.3390/biophysica1020007
  60. Fajín, José L.C.; Cordeiro, M. Natália D.S.. Autor correspondente: Fajín, José L.C.. "Light alcohols reforming towards renewable hydrogen production on multicomponent catalysts". Renewable and Sustainable Energy Reviews 138 (2021): 110523. http://dx.doi.org/10.1016/j.rser.2020.110523.
    10.1016/j.rser.2020.110523
  61. Fajín, José L.C.; Cordeiro, M. Natália D.S.. "Insights into the catalytic activity of trimetallic Al/Zn/Cu surfaces for the water gas shift reaction". Applied Surface Science 542 (2021): 148589. http://dx.doi.org/10.1016/j.apsusc.2020.148589.
    10.1016/j.apsusc.2020.148589
  62. González-Durruthy, Michael; Rial, Ramón; Cordeiro, M. Natália D.S.; Liu, Zhen; Ruso, Juan M.. Autor correspondente: González-Durruthy, Michael. "Exploring the conformational binding mechanism of fibrinogen induced by interactions with penicillin ß-lactam antibiotic drugs". Journal of Molecular Liquids (2021): 114667. http://dx.doi.org/10.1016/j.molliq.2020.114667.
    10.1016/j.molliq.2020.114667
  63. Voroshylova, Iuliia V.; Ers, Heigo; Koverga, Volodymyr A.; Docampo-Álvarez, Borja; Pikma, Piret; Ivaništšev, Vladislav B.; Cordeiro, M. Natália D.S.. "Ionic liquid–metal interface: the origins of capacitance peaks". Electrochimica Acta (2021): 138148. http://dx.doi.org/10.1016/j.electacta.2021.138148.
    10.1016/j.electacta.2021.138148
  64. González-Durruthy, Michael; Concu, Riccardo; Ruso, Juan M.; Cordeiro, M. Natália D. S.. "New Mechanistic Insights on Carbon Nanotubes’ Nanotoxicity Using Isolated Submitochondrial Particles, Molecular Docking, and Nano-QSTR Approaches". Biology 10 3 (2021): 171. http://dx.doi.org/10.3390/biology10030171.
    10.3390/biology10030171
  65. Patrícia Rebelo; João G. Pacheco; Iuliia V. Voroshylova; André Melo; M. Natália D.S. Cordeiro; Cristina Delerue-Matos. "Rational development of molecular imprinted carbon paste electrode for Furazolidone detection: theoretical and experimental approach". Sensors and Actuators B: Chemical 329 (2021): 129112-129112. https://doi.org/10.1016/j.snb.2020.129112.
    10.1016/j.snb.2020.129112
  66. Rebelo, Patrícia; Costa-Rama, Estefanía; Seguro, Isabel; Pacheco, João G.; Nouws, Henri P.A.; Cordeiro, M. Natália D.S.; Delerue-Matos, Cristina. "Molecularly imprinted polymer-based electrochemical sensors for environmental analysis". Biosensors and Bioelectronics 172 (2021): 112719. http://dx.doi.org/10.1016/j.bios.2020.112719.
    10.1016/j.bios.2020.112719
  67. Jose L. C. Fajín; Ana S. Moura; M. Natália D. S. Cordeiro. "First-principles-based kinetic Monte Carlo simulations of CO oxidation on catalytic Au(110) and Ag(110) surfaces". Physical Chemistry Chemical Physics (2021): https://doi.org/10.1039/D1CP00729G.
    10.1039/D1CP00729G
  68. Cátia A. Bonito; Ricardo J. Ferreira; Maria-José. U. Ferreira; Jean-Pierre Gillet; M. Natália D. S. Cordeiro; Daniel J. V. A. dos Santos. "Theoretical insights on helix repacking as the origin of P-glycoprotein promiscuity". Scientific Reports 10 1 (2020): https://doi.org/10.1038/s41598-020-66587-5.
    10.1038/s41598-020-66587-5
  69. Voroshylova, Iuliia V.; Ers, Heigo; Docampo-Álvarez, Borja; Pikma, Piret; Ivaništšev, Vladislav B.; Cordeiro, M. Natália D.S.. "Hysteresis in the MD Simulations of Differential Capacitance at the Ionic Liquid-Au Interface". The Journal of Physical Chemistry Letters 11 24 (2020): 10408-10413. http://dx.doi.org/10.1021/acs.jpclett.0c03212.
    10.1021/acs.jpclett.0c03212
  70. Bernabe Ortega-Tenezaca; Viviana Quevedo-Tumailli; Harbil Bediaga; Jon Collados; Sonia Arrasate; Gotzon Madariaga; Cristian R Munteanu; M. Natália D.S. Cordeiro; Humbert González-Díaz. "PTML Multi-Label Algorithms: Models, Software, and Applications". Current Topics in Medicinal Chemistry 20 25 (2020): 2326-2337. https://doi.org/10.2174/1568026620666200916122616.
    10.2174/1568026620666200916122616
  71. de Oliveira, Patrícia Viera; Goulart, Luiza; dos Santos, Cláudia Lange; Rossato, Jussane; Fagan, Solange Binotto; Zanella, Ivana; Cordeiro, M. Natália D.S.; Ruso, Juan M.; González-Durruthy, Michael. Autor correspondente: González-Durruthy, Michael. "Computational Modeling of Environmental Co-exposure on Oil-Derived Hydrocarbon Overload by Using Substrate-Specific Transport Protein (TodX) with Graphene Nanostructures". Current Topics in Medicinal Chemistry 20 25 (2020): 2308-2325. http://dx.doi.org/10.2174/1568026620666200820145412.
    10.2174/1568026620666200820145412
  72. González-Durruthy, Michael; Scanavachi, Gustavo; Rial, Ramón; Liu, Zhen; Cordeiro, M. Natália D.S.; Itri, Rosangela; Ruso, Juan M.. "Mapping the underlying mechanisms of fibrinogen benzothiazole drug interactions using computational and experimental approaches". International Journal of Biological Macromolecules 163 (2020): 730-744. http://dx.doi.org/10.1016/j.ijbiomac.2020.07.044.
    10.1016/j.ijbiomac.2020.07.044
  73. Michael González-Durruthy; Riccardo Concu; Laura Vendrame; Ivana Zanella; Juan M. Ruso; M. Natália D. S. Cordeiro. "Targeting Beta-Blocker Drug–Drug Interactions with Fibrinogen Blood Plasma Protein: A Computational and Experimental Study". Molecules (2020): https://www.mdpi.com/1420-3049/25/22/5425.
    10.3390/molecules25225425
  74. Michael González-Durruthy; Amal Kanta Giri; Irina Moreira; Riccardo Concu; André Melo; Juan M. Ruso; M. Natália D.S. Cordeiro. "Computational modeling on mitochondrial channel nanotoxicity". Nano Today 34 (2020): 100913-100913. https://doi.org/10.1016/j.nantod.2020.100913.
    10.1016/j.nantod.2020.100913
  75. Mounika Gosika; Vasumathi Velachi; M. Natália D. S. Cordeiro; Prabal K. Maiti. "Covalent Functionalization of Graphene with PAMAM Dendrimer and Its Implications on Graphene’s Dispersion and Cytotoxicity". ACS Applied Polymer Materials (2020): https://doi.org/10.1021/acsapm.0c00596.
    10.1021/acsapm.0c00596
  76. Preto, A. J.; Barreto, Carlos A. V.; Baptista, Salete J.; Almeida, José Guilherme de; Lemos, Agostinho; Melo, André; Cordeiro, M. Nátalia D. S.; et al. "Understanding the Binding Specificity of G-Protein Coupled Receptors toward G-Proteins and Arrestins: Application to the Dopamine Receptor Family". Journal of Chemical Information and Modeling (2020): http://dx.doi.org/10.1021/acs.jcim.0c00371.
    10.1021/acs.jcim.0c00371
  77. Fajín, José L.C.; D.S. Cordeiro, M. Natália. "Probing the efficiency of platinum nanotubes for the H2 production by water gas shift reaction: A DFT study". Applied Catalysis B: Environmental 263 (2020): 118301. http://dx.doi.org/10.1016/j.apcatb.2019.118301.
    10.1016/j.apcatb.2019.118301
  78. Amit Kumar Halder; André Melo; M. Natália; D.S. Cordeiro. "A unified in silico model based on perturbation theory for assessing the genotoxicity of metal oxide nanoparticles". Chemosphere 244 (2020): 125489-125489. https://doi.org/10.1016/j.chemosphere.2019.125489.
    10.1016/j.chemosphere.2019.125489
  79. Halder, Amit Kumar; Dias Soeiro Cordeiro, M. Natália. "Advanced in Silico Methods for the Development of Anti- Leishmaniasis and Anti-Trypanosomiasis Agents". Current Medicinal Chemistry 27 5 (2020): 697-718. http://dx.doi.org/10.2174/0929867325666181031093702.
    10.2174/0929867325666181031093702
  80. Wang, Ting; Wang, Yunfei; Zhuang, Xuming; Luan, Feng; Zhao, Chunyan; Cordeiro, M. Natália D. S.. "Interaction of Coumarin Phytoestrogens with ERa and ERß: A Molecular Dynamics Simulation Study". Molecules 25 5 (2020): 1165. http://dx.doi.org/10.3390/molecules25051165.
    Publicado • 10.3390/molecules25051165
  81. Ferreira, Elisabete S.C.; Voroshylova, Iuliia V.; Figueiredo, Nádia M.; Pereira, Carlos M.; Cordeiro, M. Natália D.S.. Autor correspondente: Cordeiro, M. Natália D.S.. "Computational and experimental study of propeline: A choline chloride based deep eutectic solvent". Journal of Molecular Liquids 298 (2020): 111978. http://dx.doi.org/10.1016/j.molliq.2019.111978.
    10.1016/j.molliq.2019.111978
  82. Patrícia Rebelo; João G. Pacheco; M. Natália D. S. Cordeiro; André Melo; Cristina Delerue-Matos. "Azithromycin electrochemical detection using a molecularly imprinted polymer prepared on a disposable screen-printed electrode". Analytical Methods (2020): https://doi.org/10.1039/C9AY02566A.
    10.1039/C9AY02566A
  83. Concu, R; Gonzalez Durruthy, M; Cordeiro, MNDS. "Developing a Multi-target Model to Predict the Activity of Monoamine Oxidase A and B Drugs". CURRENT TOPICS IN MEDICINAL CHEMISTRY (2020):
    10.2174/1568026620666200603121224
  84. Magalhães; Machuqueiro; Almeida; Melo; D. S. Cordeiro; Verde; Gümüs; Moreira; D. G. Correia. "Dynamical Rearrangement of Human Epidermal Growth Factor Receptor 2 upon Antibody Binding: Effects on the Dimerization". Biomolecules 9 11 (2019): 706. http://dx.doi.org/10.3390/biom9110706.
    10.3390/biom9110706
  85. Figueiredo, Nádia M.; Voroshylova, Iuliia V.; Koverga, Volodymyr A.; Ferreira, Elisabete S.C.; Cordeiro, M. Natália D.S.. Autor correspondente: Cordeiro, M. Natália D.S.. "Influence of alcohols on the inter-ion interactions in ionic liquids: A molecular dynamics study". Journal of Molecular Liquids 294 (2019): 111538. http://dx.doi.org/10.1016/j.molliq.2019.111538.
    Publicado • 10.1016/j.molliq.2019.111538
  86. Amit Kumar Halder; Amal Kanta Giri; Maria Nata´lia Dias Soeiro Cordeiro. "Multi-Target Chemometric Modelling, Fragment Analysis and Virtual Screening with ERK Inhibitors as Potential Anticancer Agents". Molecules (2019): https://doi.org/10.3390/molecules24213909.
    10.3390/molecules24213909
  87. Riccardo Concu; M. Natália D. S. Cordeiro. "Alignment-Free Method to Predict Enzyme Classes and Subclasses". International Journal of Molecular Sciences 20 21 (2019): 5389-5389. https://doi.org/10.3390/ijms20215389.
    10.3390/ijms20215389
  88. Pravin Ambure; Agnieszka Gajewicz-Skretna; M. Natalia D. S. Cordeiro; Kunal Roy. "New Workflow for QSAR Model Development from Small Data Sets: Small Dataset Curator and Small Dataset Modeler. Integration of Data Curation, Exhaustive Double Cross-Validation, and a Set of Optimal Model Selection Techniques". Journal of Chemical Information and Modeling (2019): https://doi.org/10.1021/acs.jcim.9b00476.
    10.1021/acs.jcim.9b00476
  89. Yunierkis Perez-Castillo; Stellamaris Sotomayor-Burneo; Karina Jimenes-Vargas; Mario Gonzalez-Rodriguez; Maykel Cruz-Monteagudo; Vinicio Armijos-Jaramillo; M. Natália D. S. Cordeiro; et al. "CompScore: Boosting Structure-Based Virtual Screening Performance by Incorporating Docking Scoring Function Components into Consensus Scoring". Journal of Chemical Information and Modeling (2019): https://doi.org/10.1021/acs.jcim.9b00343.
    10.1021/acs.jcim.9b00343
  90. Ana S Moura; Amit K Halder; M Natália DS Cordeiro. "From biomedicinal to in silico models and back to therapeutics: a review on the advancement of peptidic modeling". Future Medicinal Chemistry (2019): https://doi.org/10.4155/fmc-2018-0365.
    10.4155/fmc-2018-0365
  91. Amit Kumar Halder; M. Natália Dias Soeiro Cordeiro. "Development of Multi-Target Chemometric Models for the Inhibition of Class I PI3K Enzyme Isoforms: A Case Study Using QSAR-Co Tool". International Journal of Molecular Sciences 20 17 (2019): 4191-4191. https://doi.org/10.3390/ijms20174191.
    10.3390/ijms20174191
  92. Voroshylova, I.V.; Lembinen, M.; Ers, H.; Mišin, M.; Koverga, V.A.; Pereira, C.M.; Ivaništšev, V.B.; Cordeiro, M.N.D.S.. "On the role of the surface charge plane position at Au(hkl)–BMImPF6 interfaces". Electrochimica Acta 318 (2019): 76-82. http://www.scopus.com/inward/record.url?eid=2-s2.0-85067366983&partnerID=MN8TOARS.
    10.1016/j.electacta.2019.05.058
  93. Halder, A.K.; Cordeiro, M.N.D.S.. "Probing the Environmental Toxicity of Deep Eutectic Solvents and Their Components: An in Silico Modeling Approach". ACS Sustainable Chemistry and Engineering 7 12 (2019): 10649-10660. http://www.scopus.com/inward/record.url?eid=2-s2.0-85067450628&partnerID=MN8TOARS.
    10.1021/acssuschemeng.9b01306
  94. Concu, R.; Cordeiro, M.N.D.S.; Munteanu, C.R.; González-Díaz, H.. "PTML Model of Enzyme Subclasses for Mining the Proteome of Biofuel Producing Microorganisms". Journal of Proteome Research (2019): http://www.scopus.com/inward/record.url?eid=2-s2.0-85067006509&partnerID=MN8TOARS.
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  332. Gulaboski, R.; Cordeiro, M.N.D.S.; Milhazes, N.; Garrido, J.; Borges, F.; Jorge, M.; Pereira, C.M.; et al. "Evaluation of the lipophilic properties of opioids, amphetamine-like drugs, and metabolites through electrochemical studies at the interface between two immiscible solutions". Analytical Biochemistry 361 2 (2007): 236-243. http://www.scopus.com/inward/record.url?eid=2-s2.0-33846486983&partnerID=MN8TOARS.
    10.1016/j.ab.2006.11.006
  333. Cordeiro, M.N.D.S.; Pinto, A.S.S.; Gomes, J.A.N.F.. "A DFT study of the chemisorption of methoxy on clean and low oxygen precovered Ru(0 0 0 1) surfaces". Surface Science 601 12 (2007): 2473-2485. http://www.scopus.com/inward/record.url?eid=2-s2.0-34249930351&partnerID=MN8TOARS.
    10.1016/j.susc.2007.04.168
  334. Morales, A.H.; Duchowicz, P.R.; Pérez, M.A.C.; Castro, E.A.; Cordeiro, M.N.D.S.; González, M.P.. "Application of the replacement method as a novel variable selection strategy in QSAR. 1. Carcinogenic potential". Chemometrics and Intelligent Laboratory Systems 81 2 (2006): 180-187. http://www.scopus.com/inward/record.url?eid=2-s2.0-33645314661&partnerID=MN8TOARS.
    10.1016/j.chemolab.2005.12.002
  335. Gulaboski, R.; Mirceski, V.; Pereira, C.M.; Cordeiro, M.N.D.S.; Silva, A.F.; Quentel, F.; L'Her, M.; Lovric, M.. "A comparative study of the anion transfer kinetics across a water/nitrobenzene interface by means of electrochemical impedance spectroscopy and square-wave voltammetry at thin organic film-modified electrodes". Langmuir 22 7 (2006): 3404-3412. http://www.scopus.com/inward/record.url?eid=2-s2.0-33645524377&partnerID=MN8TOARS.
    10.1021/la052565k
  336. Milhazes, N.; Calheiros, R.; Marques, M.P.M.; Garrido, J.; Cordeiro, M.N.D.S.; Rodrigues, C.; Quinteira, S.; et al. "ß-Nitrostyrene derivatives as potential antibacterial agents: A structure-property-activity relationship study". Bioorganic and Medicinal Chemistry 14 12 (2006): 4078-4088. http://www.scopus.com/inward/record.url?eid=2-s2.0-33646586397&partnerID=MN8TOARS.
    10.1016/j.bmc.2006.02.006
  337. Jorge, M.; Gulaboski, R.; Pereira, C.M.; Cordeiro, M.N.D.S.. "Molecular dynamics study of nitrobenzene and 2-nitrophenyloctyl ether saturated with water". Molecular Physics 104 22-24 (2006): 3627-3634. http://www.scopus.com/inward/record.url?eid=2-s2.0-34547727750&partnerID=MN8TOARS.
    10.1080/00268970601076509
  338. Jorge, M.; Gulaboski, R.; Pereira, C.M.; Cordeiro, M.N.D.S.. "Molecular dynamics study of 2-nitrophenyl octyl ether and nitrobenzene". Journal of Physical Chemistry B 110 25 (2006): 12530-12538. http://www.scopus.com/inward/record.url?eid=2-s2.0-33746510502&partnerID=MN8TOARS.
    10.1021/jp061301j
  339. Rodríguez-Borges, J.E.; García-Mera, X.; Fernández, F.; Lopes, V.H.C.; Magalhães, A.L.; Cordeiro, M.N.D.S.. "Experimental and DFT study of the aza-Diels-Alder reaction between cyclopentadiene and protonated benzylimine derivated from glyoxylates". Tetrahedron 61 46 (2005): 10951-10957. http://www.scopus.com/inward/record.url?eid=2-s2.0-26844519992&partnerID=MN8TOARS.
    10.1016/j.tet.2005.08.099
  340. Gulaboski, R.; Pereira, C.M.; Cordeiro, M.N.D.S.; Bogeski, I.; Silva, F.. "Enzymatic formation of ions and their detection at a three-phase electrode". Journal of Solid State Electrochemistry 9 6 (2005): 469-474. http://www.scopus.com/inward/record.url?eid=2-s2.0-21144451307&partnerID=MN8TOARS.
    10.1007/s10008-005-0696-0
  341. Gulaboski, R.; Pereira, C.M.; Cordeiro, M.N.D.S.; Bogeski, I.; Ferreira, E.; Ribeiro, D.; Chirea, M.; Silva, A.F.. "Electrochemical study of ion transfer of acetylcholine across the interface of water and a lipid-modified 1,2-dichloroethane". Journal of Physical Chemistry B 109 25 (2005): 12549-12559. http://www.scopus.com/inward/record.url?eid=2-s2.0-22744440494&partnerID=MN8TOARS.
    10.1021/jp050929b
  342. Martins, H.F.P.; Leal, J.P.; Fernandez, M.T.; Lopes, V.H.C.; Cordeiro, M.N.D.S.. "Toward the prediction of the activity of antioxidants: Experimental and theoretical study of the gas-phase acidities of flavonoids". Journal of the American Society for Mass Spectrometry 15 6 (2004): 848-861. http://www.scopus.com/inward/record.url?eid=2-s2.0-2442604552&partnerID=MN8TOARS.
    10.1016/j.jasms.2004.02.007
  343. Fiuza, S.M.; Gomes, C.; Teixeira, L.J.; Girão Da Cruz, M.T.; Cordeiro, M.N.D.S.; Milhazes, N.; Borges, F.; Marques, M.P.M.. "Phenolic acid derivatives with potential anticancer properties - A structure-activity relationship study. Part 1: Methyl, propyl and octyl esters of caffeic and gallic acids". Bioorganic and Medicinal Chemistry 12 13 (2004): 3581-3589. http://www.scopus.com/inward/record.url?eid=2-s2.0-2942612898&partnerID=MN8TOARS.
    10.1016/j.bmc.2004.04.026
  344. Pinto, A.S.S.; De Barros, R.B.; Cordeiro, M.N.D.S.; Gomes, J.A.N.F.; Garcia, A.R.; Ilharco, L.M.. "Fermi resonance coupling in the C-H stretching region of methoxide adsorbed on clean Ru(0 0 1): A combined RAIRS and theoretical study". Surface Science 566-568 1-3 PART 2 (2004): 965-970. http://www.scopus.com/inward/record.url?eid=2-s2.0-4544334862&partnerID=MN8TOARS.
    10.1016/j.susc.2004.06.037
  345. Yao, S.-W.; Lopes, V.H.C.; Fernández, F.; García-Mera, X.; Morales, M.; Rodríguez-Borges, J.E.; Cordeiro, M.N.D.S.. "Synthesis and QSAR study of the anticancer activity of some novel indane carbocyclic nucleosides". Bioorganic and Medicinal Chemistry 11 23 (2003): 4999-5006. http://www.scopus.com/inward/record.url?eid=2-s2.0-0242266522&partnerID=MN8TOARS.
    10.1016/j.bmc.2003.09.005
  346. Frankowski, M.; Algarra, M.; Rodrigues, P.; Barros, M.T.; Cordeiro, M.N.D.S.; Fox, B.S.; Smith-Gicklhorn, A.M.; et al. "Matrix-isolation FTIR study of azidoacetone and azidoacetonitrile". Fizika Nizkikh Temperatur (Kharkov) 29 9-10 (2003): 1140-1146. http://www.scopus.com/inward/record.url?eid=2-s2.0-12444292290&partnerID=MN8TOARS.
    10.1063/1.1619361
  347. Cordeiro, M.N.D.S.. "Interfacial tension behaviour of water/hydrocarbon liquid-liquid interfaces: A molecular dynamics simulation". Molecular Simulation 29 12 (2003): 817-827. http://www.scopus.com/inward/record.url?eid=2-s2.0-33746328398&partnerID=MN8TOARS.
    10.1080/0892702031000121905
  348. Cordeiro, M.N.D.S.; Martínez-Núñez, E.; Fernández-Ramos, A.; Vázquez, S.A.. "Direct dynamics study of the photodissociation of triplet propanal at threshold". Renewable and Sustainable Energy Reviews 7 6 (2003): 37-44. http://www.scopus.com/inward/record.url?eid=2-s2.0-0242368169&partnerID=MN8TOARS.
    10.1016/j.cplett.2003.07.034
  349. Cordeiro, M.N.D.S.; Martínez-Núñez, E.; Fernández-Ramos, A.; Vázquez, S.A.. "A direct DFT dynamics study of the photodissociation of triplet acetaldehyde". Chemical Physics Letters 375 5-6 (2003): 591-597. http://www.scopus.com/inward/record.url?eid=2-s2.0-26544434346&partnerID=MN8TOARS.
    10.1016/S0009-2614(03)00919-9
  350. Martínez-Núñez, E.; Fernández-Ramos, A.; Cordeiro, M.N.D.S.; Vázquez, S.A.; Aoiz, F.J.; Bañares, L.. "A direct classical trajectory study of the acetone photodissociation on the triplet surface". Journal of Chemical Physics 119 20 (2003): 10618-10625. http://www.scopus.com/inward/record.url?eid=2-s2.0-0347577907&partnerID=MN8TOARS.
    10.1063/1.1622387
  351. Fernandes, P.A.; Natália, M.; Cordeiro, D.S.; Gomes, J.A.N.F.; Fernandes, P. A.; Cordeiro, Mnds; Gomes, Janf. "Molecular simulation of the interface between two immiscible electrolyte solutions". Journal of Physical Chemistry B 105 5 (2001): 981-993. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035250413&partnerID=MN8TOARS.
    10.1021/jp002571j
  352. Cordeiro, Mnds; Dias, A. A.; Costa, M. L.; Gomes, Janf; Natália, M.; Cordeiro, D.S.; Dias, A.A.; Lourdes Costa, M.; Gomes, J.A.N.F.. "A theoretical study of the gas-phase pyrolysis of 2-azidoacetic acid". Journal of Physical Chemistry A 105 13 (2001): 3140-3147. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035810442&partnerID=MN8TOARS.
    10.1021/jp003042i
  353. Carvalho, A.P.; Gomes, J.A.N.F.; Cordeiro, M.N.D.S.. "Parallel Implementation of a Monte Carlo Molecular Simulation Program". Journal of Chemical Information and Computer Sciences 40 3 (2000): 588-592. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000483898&partnerID=MN8TOARS.
  354. Fernandes, P.A.; Natália, M.; Cordeiro, D.S.; Gomes, J.A.N.F.. "Influence of Ion Size and Charge in Ion Transfer Processes Across a Liquid|Liquid Interface". Journal of Physical Chemistry B 104 10 (2000): 2278-2286. http://www.scopus.com/inward/record.url?eid=2-s2.0-0001606789&partnerID=MN8TOARS.
  355. Fernandes, P.A.; Cordeiro, M.N.D.S.; Gomes, J.A.N.F.. "Molecular dynamics simulation of liquid 2-heptanone, pure and saturated with water". Journal of Physical Chemistry B 103 7 (1999): 1176-1184. http://www.scopus.com/inward/record.url?eid=2-s2.0-0344004660&partnerID=MN8TOARS.
  356. Carvalho, A.P.; Cordeiro, M.N.D.S.; Gomes, J.A.N.F.. "Influence of interionic separation in electron transfer reactions". Journal of Molecular Structure: THEOCHEM 488 (1999): 169-178. http://www.scopus.com/inward/record.url?eid=2-s2.0-0033213943&partnerID=MN8TOARS.
    10.1016/S0166-1280(98)00630-7
  357. Ignaczak, A.; Gomes, J.A.N.F.; Cordeiro, M.N.D.S.. "Quantum and simulation studies of X-(H2O)n systems". Electrochimica Acta 45 4-5 (1999): 659-673. http://www.scopus.com/inward/record.url?eid=2-s2.0-0033220726&partnerID=MN8TOARS.
    10.1016/S0013-4686(99)00245-5
  358. Fernandes, P.A.; Cordeiro, M.N.D.S.; Gomes, J.A.N.F.. "Molecular Dynamics Study of the Transfer of Iodide across Two Liquid/Liquid Interfaces". Journal of Physical Chemistry B 103 42 (1999): 8930-8939. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000480945&partnerID=MN8TOARS.
  359. Fernandes, P.A.; Cordeiro, M.N.D.S.; Gomes, J.A.N.F.. "Molecular dynamics simulation of the water/1,2-dichloroethane interface". Journal of Molecular Structure: THEOCHEM 463 1-2 (1999): 151-156. http://www.scopus.com/inward/record.url?eid=2-s2.0-0033597061&partnerID=MN8TOARS.
    10.1016/S0166-1280(98)00405-9
  360. Carvalho, A.J.P.; Cordeiro, M.N.D.S.; Gomes, J.A.N.F.. "Simulation of the electron transfer process Cu2+ + Cu2+ ¿ Cu+ + Cu2+ in aqueous solution". Journal of Molecular Structure: THEOCHEM 371 1-3 SPEC. (1996): 185-190. http://www.scopus.com/inward/record.url?eid=2-s2.0-0042539927&partnerID=MN8TOARS.
    10.1016/S0166-1280(96)04668-4
  361. Ramalho, J.P.P.; Natália, M.; Cordeiro, D.S.; Gomes, J.A.N.F.. "Light metal ions in water: Quantal and classical simulations for 7Li+". Journal of Molecular Liquids 60 1-3 (1994): 237-249. http://www.scopus.com/inward/record.url?eid=2-s2.0-0028461791&partnerID=MN8TOARS.
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  362. Natália, M.; Cordeiro, D.S.; Ignaczak, A.; Gomes, J.A.N.F.. "Simulation of water solutions of Ni2+ at infinite dilution". Chemical Physics 176 1 (1993): 97-108. http://www.scopus.com/inward/record.url?eid=2-s2.0-43949166174&partnerID=MN8TOARS.
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  363. Cordeiro, M.N.D.S.; Gomes, J.A.N.F.. "Ab initio copper–water interaction potential for the simulation of aqueous solutions". Journal of Computational Chemistry 14 6 (1993): 629-638. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000070590&partnerID=MN8TOARS.
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  366. Cordeiro, M.N.D.S.; Gomes, J.A.N.F.; González-Lafont, A.; Lluch, J.M.; Bertrán, J.. "The role of many-body interactions in the stability of hydrated Cu2+ clusters". Chemical Physics 141 2-3 (1990): 379-392. http://www.scopus.com/inward/record.url?eid=2-s2.0-0348241149&partnerID=MN8TOARS.
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  367. Natália, M.; Cordeiro, D.S.; Gomes, J.A.N.F.; Gonzàlez-Lafont, A.; Lluch, J.M.; Oliva, A.; Bertrán, J.. "The Cu+-H2O interaction potential and its application to the study of [Cu(H2O)n]+ clusters at different temperatures". Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics 84 6 (1988): 693-704. http://www.scopus.com/inward/record.url?eid=2-s2.0-37049074252&partnerID=MN8TOARS.
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Capítulo de livro
  1. Ferraz-Caetano, José; Teixeira, Filipe; Cordeiro, M. Natália D. S.. Autor correspondente: Cordeiro, M. Natália D. S.. "Optimising Materials Properties with Minimal Data: Lessons from Vanadium Catalyst Modelling". In Challenges and Advances in Computational Chemistry and Physics, 117-138. Springer Nature Switzerland, 2025.
    Publicado • 10.1007/978-3-031-78736-2_6
  2. Halder, Amit Kumar; Cordeiro, M. Natália D. S.. Autor correspondente: Cordeiro, M. Natália D. S.. "Applications of Predictive QSPR Modeling for Deep Eutectic Solvents". In Challenges and Advances in Computational Chemistry and Physics, 177-203. Springer Nature Switzerland, 2025.
    Publicado • 10.1007/978-3-031-78724-9_7
  3. Voroshylova, Iuliia V.; Ferreira, Elisabete S.C.; Cordeiro, M. Natalia D. S.. Autor correspondente: Ferreira, Elisabete S.C.. "Electrical double layer in ionic liquids and deep eutectic solvents". In Encyclopedia of Solid-Liquid Interfaces, editado por Klaus Wandelt, 29-39. Elsevier, 2024.
    Publicado • 10.1016/b978-0-323-85669-0.00028-3
  4. Mitra, S.; Nandi, S.; Halder, A.K.; Cordeiro, M.N.D.S.. "SMILES-Based Bioactivity Descriptors to Model the Anti-dengue Virus Activity: A Case Study". 117-136. 2023.
    10.1007/978-3-031-28401-4_5
  5. Amit Kumar Halder; Cordeiro, M. Natalia D. S.. "Chemometric Modeling of Daphnia Toxicity". In Chemometrics and Cheminformatics in Aquatic Toxicology, editado por Kunal Roy, 293-317. New York, Estados Unidos: John Wiley & Sons, Inc., 2022.
    Publicado • 10.1002/9781119681397.ch15
  6. Ana S. Moura; Cordeiro, M. Natalia D. S.. "Aiming High versus Aiming All: Aquatic Toxicology and QSAR Multitarget Models". In Chemometrics and Cheminformatics in Aquatic Toxicology, editado por Kunal Roy, 167-179. New York, Estados Unidos: John Wiley & Sons, Inc., 2022.
    Publicado • https://doi.org/10.1002/9781119681397.ch9
  7. Patrícia C. T. Gonçalves; Ana S. Moura; M. Natália D. S. Cordeiro; Pedro Campos. "Medical Social Networks, Epidemiology and Health Systems". In Encyclopedia of Information Science and Technology, Fifth Edition, 1827-1838. IGI Global Publisher, 2021.
    Publicado • 10.4018/978-1-7998-3479-3.ch126
  8. Iuliia V. Voroshylova; Elisabete S. C. Ferreira; Koverga, Volodymyr A.; Carlos Manuel de Melo Pereira; Cordeiro, M. Natalia D. S.. "Structure and noncovalent interactions in ionic liquids mixtures and deep eutectic solvents". In Theoretical and Computational Approaches to Predicting Ionic Liquid Properties, editado por Aswathy Joseph; Suresh Mathew, 105-157. Elsevier, 2021.
    Publicado • 10.1016/b978-0-12-820280-7.00013-9
  9. Cordeiro, Maria; Moura, Ana S.. "Got to write a classic: classical and perturbation-based qsar methods, machine learning, and the monitoring of nanoparticle ecotoxicity". In Ecotoxicological QSARs, editado por Roy, Kunal, 195-213. Springer US, 2020.
    Publicado
  10. Ambure, Pravin; Cordeiro, M. Natália Dias Soeiro. "Importance of Data Curation in QSAR Studies Especially While Modeling Large-Size Datasets". In Methods in Pharmacology and Toxicology, editado por Roy, Kunal, 97-109. Springer US, 2020.
    Publicado • 10.1007/978-1-0716-0150-1_5
  11. Concu, R; Cordeiro, MNDS. "On the relevance of feature selection algorithms while developing non-linear QSARs". editado por Roy, Kunal. Springer US, 2020.
    Publicado • 10.1007/978-1-0716-0150-1_8
  12. Freire, Cristina; Pereira, Clara; Jarrais, Bruno; Fernandes, Diana; Peixoto, Andreia; Cordeiro, Natália; Teixeira, Filipe; Cordeiro, Natalia. "Supported Vanadium Catalysts: Heterogeneous Molecular Complexes, Electrocatalysis and Biomass Transformation". In Vanadium Catalysis, 241-284. Royal Society of Chemistry, 2020.
    Publicado • 10.1039/9781839160882-00241
  13. Moura, Ana S.; João Seixas; Cordeiro, M. Natalia D. S.; JoãoBarreiros. Autor correspondente: Moura, Ana S.. "Educational Superavit: Human Rights versus Education Policies". In PATHOLOGIES AND DYSFUNCTIONS OF DEMOCRACY IN THE MEDIA CONTEXT. Portugal, 2020.
  14. Halder, A.K.; Moura, A.S.; Cordeiro, M.N.D.S.. "Advanced chemometric modeling approaches for the design of multitarget drugs against neurodegenerative diseases". In Multi-Target Drug Design Using Chem-Bioinformatic Approaches (Methods in Pharmacology and Toxicology), 155-186. Springer, 2019.
    Publicado • 10.1007/7653_2018_14
  15. Vasumathi, V.; Cordeiro, M.N.D.S.. "Mixed Self-Assembled Monolayers on Gold Nanoparticles: Synthesis, Properties, and Applications". In Encyclopedia of Interfacial Chemistry, 769-776. Elsevier, 2018.
    Publicado • 10.1016/b978-0-12-409547-2.13164-6
  16. Gonçalves, P.C.T.; Moura, A.S.; Cordeiro, M.N.D.S.; Campos, P.. "Mr. Silva and patient zero: A medical social network and data visualization information system". In Simulation, Image Processing, and Ultrasound Systems for Assisted Diagnosis and Navigation. Lecture Notes in Computer Science. Springer, 2018.
    Publicado • 10.1007/978-3-030-01045-4_13
  17. Lemos, A.; Melo, R.; Moreira, I.S.; Cordeiro, M.N.D.S.. "Computer-aided drug design approaches to study key therapeutic targets in alzheimer's disease". In Computational Modeling of Drugs against Alzheimer's Disease, editado por Roy, Kunal, 61-106. Springer US, 2018.
    Publicado • 10.1007/978-1-4939-7404-7_3
  18. Speck-Planche, A.; Cordeiro, M.N.D.S.. "Speeding Up the Virtual Design and Screening of Therapeutic Peptides: Simultaneous Prediction of Anticancer Activity and Cytotoxicity". In Analytical Methods. 2017.
    10.1016/B978-0-08-101129-4.00006-0
  19. Concu, R.; González-Díaz, H.; Cordeiro, M.N.D.S.. "Machine Learning Approach to Predict Enzyme Subclasses". In Multi-Scale Approaches in Drug Discovery, editado por Speck-Planche, A., 37-53. Elsevier, 2017.
    10.1016/b978-0-08-101129-4.00002-3
  20. Concu, R.; Azenha, M.; Cordeiro, M.N.. "Molecular dynamics simulations and comparison of two new and high selective imprinted xerogels". In Biopolymers for Medical Applications, 339-362. Taylor & Francis Group, 2016.
    Publicado
  21. Kleandrova, V.V.; Luan, F.; Speck-Planche, A.; Cordeiro, M. N.D.S.; Cordeiro, M.N.D.S.. "QSAR-based studies of nanomaterials in the environment". In Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment, editado por Roy, Kunal, 506-534. IGI Global, 2015.
    Publicado • 10.4018/978-1-4666-8136-1.ch013
  22. Speck-Planche, A.; Cordeiro, M.. "A general ann-based multitasking model for the discovery of potent and safer antibacterial agents". In Artificial Neural Networks. Second Edition, Methods in Molecular Biology, editado por Cartwright, H., 45-61. Springer, 2015.
    Publicado • 10.1007/978-1-4939-2239-0_4
  23. Cordeiro, Maria; Speck-Planche, Alejandro; Speck-Planche, A.; Cordeiro, M.N.D.S.. "Multi-tasking chemoinformatic model for the efficient discovery of potent and safer anti-bladder cancer agents". In Bladder Cancer: Risk Factors, Emerging Treatment Strategies and Challenges, editado por Haggerty, Samantha, 71-94. Nova Science Publishers, 2014.
    Publicado
  24. Gomes, J.R.B.; Fajín, J.L.C.; Cordeiro, M.N.D.S.; Teixeira, C.; Gomes, P.; Pillai, R.S.; Novell-Leruth, G.; et al. "Density functional treatment of interactions and chemical reactions at interfaces". In Analytical Methods, editado por Morin, Joseph; Pellet, Jean Marie, 1-58. Nova Science Pub Inc, 2013.
    Publicado
  25. Cordeiroa, MNDS; Borges, F; Helguera, AM. "Bridging chemical and biological space: QSAR probing using 3D molecular descriptors". In Recent Trends on QSAR in the Pharmaceutical Perceptions. Bentham Publishers, 2012.
    Publicado • 10.2174/978160805379711201010119
  26. Luan, F.; Cordeiro, M.N.D.S.; Cordeiro, Maria. "Overview of QSAR modelling in rational drug design". In Recent Trends on QSAR in the Pharmaceutical Perceptions, editado por Khan, Mahmud Tareq Hassan, 194-241. BENTHAM SCIENCE PUBLISHERS, 2012.
    Publicado • 10.2174/978160805379711201010194
  27. Munteanu, C.R.; Cruz-Monteagudo, M.; Borges, F.; Cordeiro, M.N.D.S.; Concud, R.; González-Díaze, H.. "QSAR, complex networks, principal components and partial order analysis of drug cardiotoxicity with proteome mass-spectra topological indices". In Recent Trends on QSAR in the Pharmaceutical Perceptions, 3-50. Bentham Publishers, 2012.
    Publicado • 10.2174/978160805379711201010003
Edição de livro
  1. Cordeiro, M. Natalia D. S.; Moura, Ana S.; Reis, P.. Handbook of Research on Determining the Reliability of Online Assessment and Distance Learning. Pennsylvania, Estados Unidos: IGI Global. 2021.
    Publicado • 10.4018/978-1-7998-4769-4 • Editor
Edição de número de revista
  1. Cordeiro, M. Natalia D. S.; Donald G. Truhlar; Chiara Cappelli; Fernández-Ramos, Antonio; Bryan M. Wong. "Editorial (Feature Papers in Computational and Theoretical Chemistry)". Molecules (2023): https://www.mdpi.com/journal/molecules/special_issues/A6ITVSGA64#info.
    Publicado • Editor
  2. Cordeiro, M. Natalia D. S.; Speck-Planche, Alejandro. "Editorial (Thematic Issue: Multi-Target Drug Discovery in Medicinal Chemistry: Current Status and Future Perspectives)". Mini-Reviews in Medicinal Chemistry 15 8 (2015): https://doi.org/10.2174/1389557515666150219121119.
    Publicado • 10.2174/1389557515666150219121119 • Co-editor
  3. Cordeiro, M. Natalia D. S.; González-Díaz, H.; Speck-Planche, Alejandro. "Editorial (Thematic Issue: Chemoinformatics in Metabolomics, From Molecular Mechanics, Dynamics, and Docking to Complex Metabolic Networks, Part 2)". Current Drug Metabolism 15 5 (2014): https://doi.org/10.2174/138920021505141126101922.
    Co-editor
  4. Cordeiro, M. Natalia D. S.; González-Díaz, H.; Speck-Planche, Alejandro. "Editorial (Thematic Issue: Chemoinformatics in Metabolomics, Modeling Chemical Reactivity and ADMET Processes Part 1)". Current Drug Metabolism 15 4 (2014): https://doi.org/10.2174/138920021504141029110636.
    Co-editor
  5. Cordeiro, M. Natalia D. S.; Speck-Planche, Alejandro; Marcus Tullius Scotti. "Editorial (Thematic Issue: Nosocomial Infections: An Increasing Challenge to Medicinal Chemistry)". Current Topics in Medicinal Chemistry 14 1 (2014): https://doi.org/10.2174/1568026613666131111101521.
    Publicado • Co-editor
  6. Cordeiro, M. Natalia D. S.; Speck-Planche, Alejandro; Marcus Tullius Scotti. "Editorial (Thematic Issue: Current Tendencies in Antimicrobial Research: Medicinal Chemistry of Antibacterial Agents and Advances in the Use of Computational Methodologies)". Current Topics in Medicinal Chemistry 13 24 (2013): https://doi.org/10.2174/15680266113136660216.
    Publicado • Editor convidado
  7. Natalia. D. S. Cordeiro, M.; Speck-Planche, Alejandro. "Editorial (Hot Topic: Computer-Aided Drug Design, Synthesis and Evaluation of New Anti-Cancer Drugs)". Current Topics in Medicinal Chemistry 12 24 (2012): https://doi.org/10.2174/1568026611212240001.
    Publicado • 10.2174/1568026611212240001 • Editor convidado
Livro
  1. Cordeiro, M. Natalia D. S.; Magalhães, A. L.. Introdução à Estatística: Uma Perspectiva Química. Porto, Portugal: LIDEL- Edições Técnicas Lda. 2004.
    Publicado
Poster em conferência
  1. Silva-Santos, Edgar; Teixeira, Filipe; Cordeiro, M. Natalia D. S.. Autor correspondente: Silva-Santos, Edgar. "A computer vision approach in identifying foam consoilidation". Trabalho apresentado em XXVI Encontro Galaico-Português de Química, 2022.
  2. José Ferraz-Caetano; Cordeiro, M. Natalia D. S.. "Design and Deployment of Data Science Frameworks for Machine Learning Algorithms to Predict Molar Entropies". Trabalho apresentado em 8thEuChemS Chemistry Congress (ECC8), 2022.
  3. Elisabete S. C. Ferreira; Iuliia V. Voroshylova; Koverga, Volodymyr A.; Figueiredo, Nádia M.; Carlos M. Pereira; Cordeiro, M. Natalia D. S.. "Structure and noncovalent interactions in glycol-based deep eutectic solvents". Trabalho apresentado em 5th EuChemS Conference on Green and Sustainable Chemistry, 2021.
  4. Iuliia V. Voroshylova; Ers, Heigo; Borja Docampo-Álvarez; Piret Pikma; Vladislav B. Ivani¿t¿ev; Cordeiro, M. Natalia D. S.. "Capacitance Hysteresis in MD Simulations of BMImPF6|Au(111) Interface - s20-015". Trabalho apresentado em 72nd Annual Meeting of International Society of Electrochemistry, 2021.
  5. Teixeira, Filipe; Joaquín M. Santelices; Cordeiro, M. Natalia D. S.. "Tandem Random Forests - Monte Carlo optimization of Nitro-arene catalytic reduction". Trabalho apresentado em Chemical Science Symposium 2020, 2020.
  6. Iuliia V. Voroshylova; Heigo Ers; Vladislav B. Ivani¿t¿ev; Carlos M. Pereira; Cordeiro, M. Natalia D. S.. "Reliable Differential Capacitance from Computer Simulation of Ionic Liquid Confined Between Charged Electrodes". Trabalho apresentado em 71st Annual Meeting of the International Society of Electrochemistry ¿ BelgradeOnline, 2020.
  7. Iuliia V. Voroshylova; Lembinen, Meeri; Heigo Ers; Vladislav B. Ivani¿t¿ev; Carlos M. Pereira; Cordeiro, M. Natalia D. S.. "Molecular Dynamics Simulation of Ionic Liquid at Electrified Interface: Impact of Electrode Surface Crystallography". Trabalho apresentado em 71st Annual Meeting of the International Society of Electrochemistry ¿ BelgradeOnline, 2020.
Resumo em conferência
  1. Iuliia V. Voroshylova; Ers, Heigo; Ivani¿t¿ev, Vladislav B.; Cordeiro, M. Natalia D. S.. Autor correspondente: Iuliia V. Voroshylova. "Molecular dynamics simulation of surface charge screening in Ionic liquids mixtures: competition of ions". Trabalho apresentado em ILMAT2023 | 7th International Conference on Ionic Liquid-Based Materials - 21st - 24th November 2023, Porto, 2023.
    Publicado
  2. Rebelo, Patrícia; João G. Pacheco; Iuliia V. Voroshylova; Isabel Seguro; Melo, André; Cordeiro, M. Natalia D. S.; Cristina Delerue-Matos. "Molecularly imprinted sensors for electrochemical analysis of pharmaceuticals in environmental waters.". Trabalho apresentado em The 3rd edition of the Sensors Technologies International conference - Sensors 2023, Albufeira, 2023.
    Publicado
  3. Andreia da Palma Fonseca; Figueiredo, Nádia; Iuliia V. Voroshylova; Cordeiro, M. Natalia D. S.. Autor correspondente: Cordeiro, M. Natalia D. S.. "Greenhouse gases solubility by magnetic ionic liquids: MD simulation study". Trabalho apresentado em 8th Portuguese Young Chemists Meeting, 8PyCheM, Vila Real, 2023.
    Publicado
  4. Andreia da Palma Fonseca; Iuliia V. Voroshylova; Cordeiro, M. Natalia D. S.. Autor correspondente: Cordeiro, M. Natalia D. S.. "Computational study of ionic liquids with metal-based anions for gas separation/absorption". Trabalho apresentado em XV Seminário Científico do Mestrado em Química, Porto, 2023.
    Publicado
  5. Andeia da Palma Fonseca; Figueiredo, Nádia; Iuliia V. Voroshylova; Cordeiro, M. Natalia D. S.. Autor correspondente: Cordeiro, M. Natalia D. S.. "Atomistic MD simulations of adsorption of greenhouse gases in magnetic ionic liquids". Trabalho apresentado em Investigação Jovem da U.Porto, IJUP-2023, 16ª edição, Porto, 2023.
    Publicado
  6. Iuliia V. Voroshylova; Ers, Heigo; Borja Docampo-Álvarez; Piret Pikma; Vladislav B. Ivani¿t¿ev; Cordeiro, M. Natalia D. S.. Autor correspondente: Cordeiro, M. Natalia D. S.. "Interface between BmimPF6 ionic liquid and gold metal surface from MD simulations perspective". Trabalho apresentado em XXVI Encontro galego-português de química, Santiago de Compostela, 2022.
    Publicado
  7. Iuliia V. Voroshylova; Elisabete S. C. Ferreira; Figueiredo, Nádia; Cordeiro, M. Natalia D. S.. "Comparison of non-covalent interactions in ionic liquids mixtures and deep eutectic solvents: molecular dynamics study". Trabalho apresentado em 5TH INTERNATIONAL CONFERENCE ON GREEN CHEMISTRY AND SUSTAINABLE ENGINEERING (GreenCHEM-22), Rome, 2022.
    Publicado
  8. Elisabete S. C. Ferreira; Iuliia V. Voroshylova; Figueiredo, Nádia; Cordeiro, M. Natalia D. S.. "Alcohol-based Ionic Liquid Analogues: A Molecular Dynamics Study". Trabalho apresentado em 5th International Conference on Green Chemistry and Sustainable Engineering (GreenChem-22), Rome, 2022.
    Publicado
  9. Alex Himmel; Iuliia V. Voroshylova; Cordeiro, M. Natalia D. S.. "SISEs for safe and high-energy batteries". Trabalho apresentado em XIV Seminário Científico do Mestrado em Química, Porto, 2022.
    Publicado
  10. Iuliia V. Voroshylova; Elisabete S. C. Ferreira; Koverga, Volodymyr A.; Figueiredo, Nádia M.; Carlos M. Pereira; Cordeiro, M. Natalia D. S.. "MD study of hydrogen bonding and structure in alternative solvents: ionic liquids mixtures vs. deep eutectic solvents". Trabalho apresentado em 5th European Conference on Green and Sustainable Chemistry - Virtual Conference, Thessaloniki, 2021.
    Publicado
  11. Cruz-Monteagudo, M.; Cordeiro, M. Natalia D. S.; Teijeira, M.; Gonzalez, M. P.; Borges, Fernanda. "Desirability-based simultaneous analysis of binding and relative efficacy profiles of A(3) adenosine receptor agonists". 2010.
    Publicado
  12. Cordeiro, M. Natalia D. S.; A. Morales-Helguera; Rodríguez-Borges, J.E.; García-Mera, Xerardo; Perez González, M.; Pérez-Castillo, Y.. "Design of carbocyclic nucleosides with antineoplastic activity". Trabalho apresentado em Third joint Italian-German Purine Club meeting: “Purinergic receptors: new frontiers for novel therapies”, Camerino, 2010.
    Publicado
  13. Ferreira Gomes, José Alberto Nunes; Fernandes, Pedro Alexandrino; Cordeiro, M. Natalia D. S.; Gomes, JANF; Fernandes, PA; Natalia, M; Cordeiro, DS. "Simulation of Liquid/Liquid Interfaces and Ion Transfer". Trabalho apresentado em 220th ACS National Meeting, Washington DC, 2000.
    Publicado

Outros

Outra produção
  1. Structure-function relationships in ABCG2: insights from molecular dynamics simulations and molecular docking studies (vol 7, 15534, 2017). 2018. Ferreira, RJ; Bonito, CA; Cordeiro, MNDS; Ferreira, MJU; dos Santos, DJVA.
    10.1038/s41598-018-24602-w
Atividades

Apresentação oral de trabalho

Título da apresentação Nome do evento
Anfitrião (Local do evento)
2024/08/27 Magnetic Ionic Liquids for Greenhouse Gases Capture: Insights from MD Simulations (Invited talk)
Czech Society of Chemical Engineering (Prague, República Checa)
2024/07/31 Guiding the Design of Greener Efficient Solutions: Machine Learning Predictions for Deep Eutectic Solvents' Heat Capacity (Invited talk) 6th International Conference on Green Energy and Environmental Technology (GEET-24)
Polytechnic University of Lisbon (Lisbon, Portugal)
2024/03/15 Inteligência artificial e Química: do aproveitamento de reações falhadas à otimização de processos (Invited lecture in high-school) Invited lecture at High School from Agrupamento de Escolas de Santa Maria da Feira
Agrupamento de Escolas de Santa Maria da Feira (Santa Maria da Feira, Portugal)
2024/02/29 Supervised Machine Learning Models for Predicting Chemical Properties (Invited fusion talk in company)
PreScience Insilico Company (Bangalore, Índia)
2024/02/29 Ionic Liquid-Metal Interfaces: Insights from MD Simulations (Invited talk) JNCASR-CECAM Conference MD@60
CECAM (Bangalore, Índia)
2024/01/25 Machine Learning Tools for Tailoring Deep Eutectic Solvents in CO2 Capture Optimisation (Invited lecture) Lecture given at Indian Institute of Technology of Kanpur, India
IIT Kanpur (Kanpur, Índia)
2024/01/22 Explainable Machine Learning Models to Predict Chemical Properties (Invited lecture) Invited lecture at the Jadvapur University
Drugs Theoretics and Cheminformatics Laboratory (Kolkata, Índia)
2023/11/23 Vanadium-Based Catalyst Design Guidelines Using an Explainable ML Model for Predicting Epoxidation Yields (Keynote) 13th International Vanadium Symposium 2023
SPQ (Lisboa , Portugal)
2023/11/01 Wetting Behaviour of Poly (Ethylene Oxide)-Grafted Silica Surfaces in the Presence of Free Homopolymers (Invited talk) 2nd International Conference Polymer Science and Engineering - Polymers-2023
United Scientific Group (San Francisco, Estados Unidos)
2023/10/25 Molecularly Imprinted Sensors for Electrochemical Analysis of Pharmaceuticals in Environmental Waters (Keynote) The 3rd edition of the Sensors Technologies International conference - Sensors 2023
Sensors Technologies (Albufeira, Portugal)
2023/09/06 Explainable Catalytic Epoxide Synthesis Prediction through Machine Learning Models and Descriptive Features (Keynote) International Symposium on Synthesis and Catalysis 2023 (ISySyCat2023)
Universidade de Évora (Évora, Portugal)
2023/09/03 Competition of Ions on Screening Charged Surfaces in Ionic Liquids Mixtures: Molecular Dynamics Simulation (Keynote) 74th Meeting Annual International Society of Electrochemistry
International Society of Electrochemistry (Lyon, França)
2023/08/29 Green Hydrogen Production via Steam Reforming of Light Alcohols on Ni-Cu Based Catalysts (Keynote) 36th European Conference on Surface Science (ECOSS)
Surface Science Division of the International Union for Vacuum Science, Technique and Applications (IUVSTA) (Lodz, Polónia)
2023/05/19 A Computational Study on the Hydrosilylation of Imines (Keynote) Portuguese Young Chemistry Meeting (PyCHEM)
QGJ (Vila Real, Portugal)
2023/05/17 Explainable Artificial Intelligence Methods in Machine Learning Models to Predict Thermodynamic Properties Through Vaporization Enthalpies (Keynote) Portuguese Young Chemistry Meeting (PyCHEM)
GQJ (Vila-Real, Portugal)
2023/03/26 Potential of Stacked Graphene Membranes for Heavy Metal Ion Separation from Industrial Wastewater (Invited talk) ACS Spring 2023: Crossroads of Chemistry
ACS (Indianapolis, Estados Unidos)
2022/11/18 (Non)-Polarizable Models for Magnetic Ionic Liquids (Keynote online) XXVI Encontro Galego-Portugués de Química
COLQUIGA (Santiago de Compostela, Espanha)
2022/11/17 Interface Between BmimPF6 Ionic Liquid and Gold Metal Surface from MD Simulations Perspective (Keynote online) XXVI Encontro Galego-Portugués de Química
SPQ (Santiago de Compostela, Espanha)
2022/11/11 Assessment of the Toxicity of Metal Oxide Nanomaterials by a Perturbation Theory-Based Machine Learning Approach (Invited plenary lecture) BEILSTEIN NANOTECHNOLOGY SYMPOSIUM 2022
Beilstein (Rüdesheim, Alemanha)
2022/07/28 Unveiling the Property-Structure Relations of Four Glycol-Based Deep Eutectic Solvents (Invited talk online) 2022 International Conference on Green Energy and Environmental Technology (GEET-22)
Sciknowledge Education Conferences (Rome, Itália)
2022/07/27 Heavy Metal Ion Separation from Industrial Wastewater Using Stacked Graphene Membranes (Invited talk) 2022 International Conference on Green Energy and Environmental Technology (GEET-22)
Sciknowledge Education Conferences (Rome, Itália)
2022/07/22 Alcohol-based Ionic Liquid Analogues: A Molecular Dynamics Study (Keynote online) 6th International Congress on Water, Waste and Energy Management (WWEM-22)
Sciknowledge European Conferences (Rome , Itália)
2022/07/20 Comparison of Non-Covalent Interactions in Ionic Liquids Mixtures and Deep Eutectic Solvents: Molecular Dynamics Study (Keynote online) 6th International Congress on Water, Waste and Energy Management (WWEM-22)
Sciknowledge European Conferences (Rome, Itália)
2022/06/21 Fine-Tuning Deep Eutectic Solvents for CO2 Capture Using Machine Learning Tools (Invited talk) 12th Congress on Electronic Structure Principles and Applications (ESPA-2022)
RESEQ (Vigo, Espanha)
2022/06/07 Molecular Dynamics Simulations of Interactions of SARS-CoV-2 Spike Protein with Graphene During Initial Stage of Adsorption (Keynote) Chemistry Physics and Biology of Colloids and Interfaces (CPBCI 2022)
Eszterhazy Karoly University (Eger, Hungria)
2022/05/16 Stability of Poly(Methyl Methacrylate) on Super-Critical CO2: A Molecular Dynamics Study Toward the Re-usability of PMMA Artefacts (Keynote online) International Symposium on Green Chemistry (ISGC 2022)
CNRS (La Rochelle, França)
2021/12/09 Tuning the Catalytic Reduction of Nitro-Arenes Using Artificial Intelligence (Keynote online) XI National Meeting on Catalysis and Porous Materials
Division of Catalysis and Porous Materials (Aveiro, Portugal)
2021/11/20 Disclosing the Covalent Functionalisation of Graphene by PAMAM Dendrimers and their Applications by Molecular Simulations (Keynote online) The 6th Edition of the European Graphene Forum
University of Milan (Milan, Itália)
2021/11/17 Covalent Functionalisation of Graphene by PAMAM Dendrimer and Its Implications on Graphene's Dispersion and Cytotoxicity (Invited talk) International Conference on Nanomaterials, Nanofabrication and Nanocharacterization (2nd NANOMACH)
Department of Materials Science & Engineering, Gebze Technical University (Oludeniz, Turquia)
2021/11/03 Heavy Metal Ion Separation from Industrial Wastewater using Stacked Graphene Membranes (Invited talk online) The 7th International Conference on Water Resource and Environment (WRE 2021)
Xi’an University of Technology (Xi'an, China)
2021/02/08 Turning Deep-Eutectic Solvents into Value-Added Products for CO2 Capture (Invited talk online) ESAT 2021- 31st European Symposium on Applied Thermodynamics
IFP Energies nouvelles (Paris, França)
2020/10/17 Unravelling the Covalent Functionalisation of Graphene by PAMAM Dendrimer Using Molecular Simulations (Invited plenary lecture online) Materials Science, Engineering and Technology
Vebleo
2020/07/10 In Silico Tool For Probing The Multiple Antibacterial Profiles Of Nanoparticles By A QSAR Perturbation Model (Keynote) 17th International Conference on Nanosciences & Nanotechnologies (NN20), Greece
Aristotle University of Thessaloniki (Thessaloniki, Grécia)
2019/06/30 Unravelling the Synthesis of Janus Thiol-Coated Nanoparticles by Molecular Simulations (Invited plenary lecture) BiMac2019
(Bratislava, Eslováquia)
2019 On the Adsorption Ability of Cu-Doped and Cu-decorated Graphene Quantum Dots (Keynote) BiMac2019, Slovakia
(Bratislava, Eslováquia)
2018/10/29 Intrinsic Analysis of Fluid Interfaces Involving Ionic Liquids (Invited talk) AIChE Annual Meeting, USA
AIChE (Pittsburgh, Estados Unidos)
2018/08/06 A Unified in silico Model for Probing the (Eco-)Toxicity of Nanoparticles (Invited talk) International Conference on Computational Chemistry and Toxicology in Environmental Science
National Chung Hsing University (Taichung, Taiwan)
2018 Influence of the Anion on Ionic Liquids Mixtures Properties: A Molecular Dynamics Study (Keynote) 2nd Advances in Green Chemistry Conference - AGChem 2018
(Poznan, Polónia)
2018 Grading versus Reliability: How Academia Perspectives Evaluation on MOOCs (Keynote) 4th International Conference on Higher Education Advances (HEAd-18)
(Valencia, Espanha)
2018 Mr. Silva and Patient Zero: A Medical Social Network and Data Visualization Information System (Keynote) BIVPCS - MICCAI2018 workshop on Bio-Imaging and Visualization for Patient-Customized Simulations
(Granada, Espanha)
2018 Educational Superavit: Human Rights versus Education Policies (Keynote) II International Conference Pathologies and Disfunctions of Democracy in Media Context
(Covilhã, Portugal)
2018 The Right to Be Human: Enhanced Drug Induced Neurocapacity and the Impending Arrival of Real-Life ¿Exomental¿ Distopias (Keynote) II International Conference Pathologies and Disfunctions of Democracy in Media Context
(Covilhã, Portugal)
2018 Differential Capacitance at Au(hkl)-[BMIm][PF6] Interface: The Influence of Electrode Crystallography (Keynote) 7th Baltic Electrochemistry Conference: Finding New Inspiration (BEChem2018), Estonia
(Tartu, Estónia)
2018 Improving Vibrational Mode Interpretation Using Bayesian Regression (Keynote) XXIV Encontro Luso-Galego de Química
SPQ & COLIQ (Porto, Portugal)
2018 Understanding the Environmental Toxicity of Deep Eutectic Solvents and their Components: A Multitasking Quantitative Structure-Toxicity Relationship Modelling Approach (Keynote) XXIV Encontro Luso-Galego de Química
SPQ & COLIGQ (Porto, Portugal)
2018 On the Origin of Drug Recognition Changes and P-Glycoprotein Polyspecifcity (Keynote) XXIV Encontro Luso-Galego de Química
SPQ & COLIGQ (porto, Portugal)
2017/12/13 Probing the Fluid Behaviour near Polymeric Surfaces by Molecular Simulations (Invited plenary lecture) Physics and Chemistry at Fluid/Fluid Interfaces - CECAM Workshop-AT
CECAM (Vienna, Áustria)
2017/12/12 Intrinsic Analysis of Ionic Liquids at Fluid Interfaces (Invited plenary lecture) Physics and Chemistry at Fluid/Fluid Interfaces (CECAM Workshop-AT)
CECAM (Vienna, Áustria)
2017/10/09 Introduction to Functionalised Gold Nanoparticles and their Applications in Nano-Medicine (Invited plenary lecture) International Conference on Advances in Material Sciences
(Tiruchirappalli, Índia)
2017/09/02 Desenho in silico de Inibidores Multi-Alvo para Proteínas Associadas à Tuberculose (Keynote) 8º Congresso Luso-Moçambicano de Engenharia, Mozambique
Ordem dos Engenheiros PT & MZ (Maputo, Moçambique)
2017/06/25 Janus Gold Nanoparticles from Nanodroplets of Alkyl Thiols: A Molecular Dynamics Study (Invited talk) NanoBioMed 1st Workshop, Italy
(Alghero - Sardegna, Itália)
2017/03/02 In Silico Tool for the Risk Assessment of Nanomaterials (Invited talk) International Conference on Nanomaterials and Nanotechnology (ICNANO), India
International Association of Advanced Materials (Allahabad, Índia)
2017/02/06 Unravelling the Synthesis of Mesoporous Silica Materials by a Multi-Scale Simulation Approach (Invited seminar) Seminar given at Lehrstuhl für Theoretische Chemie, Technische Universität München, Germany
(Munich, Alemanha)
2017 Modelling the Formation of MCM Materials by a Multi-Scale Simulation Approach (Keynote) 10th International Conference on Computational Physics (ICCP10), PR China
(Macau, China)
2017 Vanadium-Catalysed Epoxidation of Allylic Alcohols: Theoretical Models from Coupled AIMD/QTAIM Studies (Keynote) 10th International Conference on Computational Physics (ICCP10), PR China
(Macau, China)
2017 Covalent Functionalization of Graphene Using Dendrimers: A Molecular Dynamic Study (Keynote) International Conference on Nanomaterials and Nanotechnology (ICNANO), India
International Association of Advanced Materials (Allahabad, Índia)
2017 Unraveling the Synthesis Mechanism of Mesoporous Silica through Multiscale Modelling (Keynote) 5th International Conference on Multifunctional, Hybrid and Nanomaterials
(Lisboa, Portugal)
2017 Understanding Self-Assembly of Silica/Surfactant Mesostructures through Multi-Scale Modelling (Keynote) Thermodynamics 2017, UK
(Edinburgh, Reino Unido)
2017 Simulating the Selectivity of a Molecular Imprinted Polymer for the Ibuprofen (Invited talk) World Chemistry Conference and Exhibition, Italy
(Roma, Itália)
2016/06/22 Formation of MCM-41 Materials: New Insights from a Multi-scale Modelling Approach (Invited plenary lecture) XII Encontro Nacional de Química-Física (SPQ)
SPQ (Évora, Portugal)
2016/06/02 Wetting Behaviour of Grafted Thermo-responsive PNIPAAm Brushes: A Molecular Dynamics Study (Invited talk) 6th International Advances in Applied Physics and Materials Science Congress & Exhibition, Turkey
(Istambul, Turquia)
2016 Oddities in the Inner-Valence Shell Charge Distribution of Scandium, Titanium and Vanadium in MOnXm (X = F, Cl) Complexes (Keynote) XXII Encontro Luso-Galego de Química
SPQ and COLQUIGA (Bragança, Portugal)
2016 Multi-Scale Modeling of Periodic Mesoporous Silica Materials: Exploring the Role of Silica Oligomers (Keynote) 2016 AIChE Annual Meeting - (Molecular Simulation and Modeling of Complex Molecules Section)
American Institute of Chemical Engineers (San Francisco, Estados Unidos)
2016 Vanadium-Catalized Epoxidation of Allylic Alcohols: Theoretical Models from Coupled AIMD/QTAIM Studies (Keynote) 11th Inorganic Chemistry Conference
SPQ (Sintra, Portugal)
2016 Ionic Liquids Mixtures on Charged Interfaces (Keynote) 26th EUCHEM Conference on Molten Salts and Ionic Liquids (EUCHEM)
EUCHEM (Vienna, Áustria)
2016 Interactions in the Ionic Liquids [EMIM][FAP]: A Coupled Experimental and Computational Analysis (Keynote) 7th International Conference Physics of Liquid Matter: Modern Problems (PLMMP), Ukraine
(Kyiv, Ucrânia)
2015/10/28 Understanding the Formation of Janus Particles from Nano Droplets of Alkyl Thiols (Invited talk) XIV Brasilian Material Researchs Society Meeting
Brasilian Material Researchs Society (Rio de Janeiro, Brasil)
2015/07/29 Studies on Ionic Liquids Confined by Gold Electrodes (Keynote) 1st International Conference on Applied Surface and Catalysis, PR China
Elsevier (Shangai)
2015/06/08 Simulating the Formation of MCM Mesoporous Silica Materials: A Step forward Theranostics Applications (Invited plenary lecture) TheoBio 2015, Italy
(Cagliari, Itália)
2015 Molecular Dynamics Simulation Study of Structure and Hydration Properties of Mixed-Ligand Coated Nanoparticles at Striped Phases (Invited keynote) Computational Approaches to Materials Design (CAMD 2015)
Universidade de Aveiro (Aveiro, Portugal)
2015 Molecular Dynamics Simulations of Poly(Ethylene Oxide) Grafted onto Silica Immersed in Melt of Homopolymers (Keynote) CCP5 Annual Meeting 2015, UK
CCP5 (Lancaster, Reino Unido)
2015 Wetting on Grafted Thermo-responsive Polymer Brushes: A Molecular Dynamics Study (Keynote) Thermodynamics 2015, Denmark
Taylor & Francis (Copenhagen, Dinamarca)
2014/09/16 Síntesis de Materiales Porosos a través de Simulación Molecular; Modelado Multiescala en la Formación del Cristal Líquido MCM-41 (Invited keynote) TERMO 2014, XIV Encuentro Inter-Bienal del Grupo Especializado de Termodinámica, Spain
(Talaso Atlántico de Baiona, Vigo , Espanha)
2014/02/06 Water Behaviour near Coated Surfaces: Insights from MD simulations (Invited lecture) Lecture given at IIT Kanpur, India
(Kanpur)
2014 Molecular Dynamics Study of Mixed Alkanethiols on Gold Surfaces at Three Different Arrangements (Keynote) Mini-colloquium Soft Condensed Matter II: Soft Interfaces, Condensed Matter in Paris (CMD25/JMC14)
(Paris, França)
2014 Molecular Dynamics Simulations of Poly(Ethylene Oxide) Grafted onto Surfaces Immersed in Melt of Homopolymers (Invited keynote) Mini-colloquium Macromolecular Physics: Polymer Brushes for Nano-Devices and Bio-Technologies, Condensed Matter in Paris (CMD25/JMC14)
(Paris, França)
2014 Relevance of Ionic Liquid Coated Surfaces for Heterogeneous Catalysis (Keynote) Modelling Ionic Liquids at Electrochemical Interfaces, CECAM Workshop, France
CECAM (Paris, França)
2013/11/04 Evaluating Individual Fellowships: An Experience (Invited) Invited oral given at Infoday Marie Curie Actions - Individual Call 2013 and Perspectives for Horizon 2020
CIIMAR (CIIMAR – Centro Interdisciplinar de Investigação Marinha e Ambiental, Porto, Portugal)
2013/09/10 Chemoinformatics in Drug Design: Artificial Neural Networks for Simultaneous Prediction of Anti-Enterococci Activity and Toxicological Profiles (Invited talk) 5th International Joint Conference on Computational Intelligence
(Vila Moura, Portugal)
2013/09/07 Fluid Interfaces: Insights from Molecular Dynamics Simulations (Invited) Lecture given at Institute of Polymer Science, Bratislava, Slovakia
(Bratislava, Eslováquia)
2013/07/23 Multi-Target Drug Discovery in Anti-Microbial/Anti-Cancer Therapy (Invited plenary lecture) Jornadas Científicas AE ISCS N ¿ As Novas Realidades do Sector Farmacêutico
(Exponor, Porto, Portugal)
2013/06/14 Dissociation Reactions on Metal Catalysts: The Role of a Second Metal (Invited plenary lecture) XXIII Encontro Nacional da Sociedade Portuguesa de Química
(Aveiro, Portugal)
2012/11/04 Redes Neuronais Aplicadas ao Desenho Racional de Fármacos (Invited plenary lecture) Explorando Redes I, BIOQUÍMICA - U.PORTO, 30 ANOS DE UMA LICENCIATURA
FCUP (Porto, Portugal)
2012/09/13 On the Theoretical Understanding of the Unexpected O2 Activation by Nanoporous Gold (Invited talk) International Meeting on Atomic and Molecular Physics and Chemistry (IMAMPC), Italy
(Pisa, Itália)
2012/09/09 Computer Simulation Study of the Transfer of Simple and Composite Ions through Water/Organic Interface - An Intrinsic Approach (Invited talk) Molecular Association in Fluid Phases and at Fluid Interfaces - EMLG/JMLG Annual Meeting, Hungary
EMLG/JMLG (Eger, Hungria)
2012/09/08 Molecular Dynamics Study of Water Interacting with Siloxane Surface Modified by Poly(ethylene oxide) Chains (Invited talk) Molecular Association in Fluid Phases and at Fluid Interfaces - EMLG/JMLG Annual Meeting, Hungary
EMLG/JMLG (Eger, Hungria)
2012/09/05 Ionic Liquid Interfaces: New Insights from Molecular Simulation (Invited plenary lecture) Molecular Association in Fluid Phases and at Fluid Interfaces - EMLG/JMLG Annual Meeting, Hungary
EMLG/JMLG (Eger, Hungria)
2012/07/03 Numerical Methods for the Intrinsic Analysis of Fluid Interfaces: Applications to Ionic Liquids (Invited talk) International Conference on Mathematical Methods in Science and Engineering (CMMSE) - Minisymposium Computational Chemistry & Physics, Spain
(La Manga (Murcia), Espanha)
2012/05/04 In silico Multi-Criteria Virtual Screening towards Prioritising Antibacterial Peptidomimetics (Invited talk) 1st International Conference and Exhibition of Drug Design (Drug Design2012), UK
(Oxford, Reino Unido)
2012 Accessing Group Transferability in Vanadyl(IV) and Vanadyl(V) Complexes (Keynote) XVIII Encontro Luso-Galego de Química - XVIIILGQ
SPQ (Vila Real, Portugal)
2012 The Influence of Psychotropic Drugs in Patient Satisfaction with Silicone Breast Implants (Keynote) XLVII Congreso Nacional de la Sociedad Española de Cirugía Plástica, Reparadora y Estética/ I Iberian-Scandinavian Congress on Plastic, Reconstructive and Aesthetic Surgery
Sociedad Española de Cirugía Plástica, Reparadora y Estética (Palma de Maiorca, Espanha)
2012 The Impact of Triamcinolone-Acetonide in Early Breast Capsule Formation, in a Rabbit Mode (Keynote) XLVII Congreso Nacional de la Sociedad Española de Cirugía Plástica, Reparadora y Estética/ I Iberian-Scandinavian Congress on Plastic, Reconstructive and Aesthetic Surgery
Sociedad Española de Cirugía Plástica, Reparadora y Estética (Palma de Maiorca, Espanha)
2011/11/06 Experience in Evaluating European Projects - Research Infrastructures (Invited) Invited oral given at the Faculty of Engineering - UP
(Porto, Portugal)
2011/09/02 Avaliação Crítica dos Métodos de Análise Intrínseca de Interfaces Líquidas: Cálculo de Perfis de Densidade (Keynote) 6º Congresso Luso-Moçambicano de Engenharia, Mozambique
(Maputo, Moçambique)
2011/07/06 Desenvolvimento de Descritores para Reacções de Catálise Heterogénea por DFT (Invited talk) Encontro de DFT, Universidade de Coimbra
(Coimbra, Portugal)
2011/06/02 Molecular Simulation of Fluid Interfaces (Invited seminar) Seminar given at Centro de Física Teórica e Computacional
(Instituto de Investigação Interdisciplinar da Universidade de Lisboa, Lisboa, Portugal)
2011 Intrinsic Analysis of Liquid Interfaces: Water, Organic and Ionic Liquid Surfaces (Keynote) Thermodynamics 2011, Greece
(Atenas, Grécia)
2010/11/03 Rational in silico Screening Forward-Filtering Safe and Potent Drug Candidates from Combinatorial Libraries (Invited talk) MEEGID 2010 - 10th International Conference on Molecular Epidemiology and Evolutionary Genetics of Infectious Diseases, Netherlands
(Amsterdam, Países Baixos)
2010/06/15 A Critical Assessment of Methods for the Intrinsic Analysis of Liquid Interfaces (Invited talk) Eighth Liblice Conference on the Statistical Mechanics of Liquids, Czech Republic
(Brno, República Checa)
2010/06/02 Variational Quantum Monte Carlo (Invited seminar) Seminar given at Departamento de Química-Física, Facultad de Química, Universidad de Vigo
(Vigo, Espanha)
2010 Effects of Fibrin, Thrombin and Blood on Breast Capsule Formation in a Pre-Clinical Model (Keynote) XL Reunião Anual da Sociedade Portuguesa de Cirurgia Plástica Reconstrutiva e Estética
Sociedade Portuguesa de Cirurgia Plástica Reconstrutiva e Estética (Coimbra, Portugal)
2010 Effects of Coagulase Negative Staphylococci and Fibrin on Breast Capsule Formation in a Rabbit Model (Keynote) Reunião Anual da Sociedade Portuguesa de Cirurgia Plástica Reconstrutiva e Estética
Sociedade Portuguesa de Cirurgia Plástica Reconstrutiva e Estética (Coimbra, Portugal)
2010 Animal Model of Implant Capsule Contracture: Effects of Chitosan (Keynote) XL Reunião Anual da Sociedade Portuguesa de Cirurgia Plástica Reconstrutiva e Estética
Sociedade Portuguesa de Cirurgia Plástica Reconstrutiva e Estética (Coimbra, Portugal)
2010 Long-Term Follow-up of Breast Capsule Contracture Rates in Cosmetic and Reconstructive Cases (Keynote) XL Reunião Anual da Sociedade Portuguesa de Cirurgia Plástica Reconstrutiva e Estética
Sociedade Portuguesa de Cirurgia Plástica Reconstrutiva e Estética (Coimbra, Portugal)
2009/09/14 Application of Molecular Modelling and Ab Initio Methods to Study Interactions and Processes at the Solid Phase Surface and Self-Assembled Monolayers (Invited talk) BioNanotechnology: Development and Application of Principles of Nano- and Bio-Sciences to Sensing, Diagnostics & Therapy (ESF Exploratory Workshop)
ESF (Sintra, Portugal)
2009 Molecular Simulation of the Intrinsic Structure and Dynamics of Liquid/Liquid Interfaces (Keynote) VIII IberoAmerican Conference on Phase Equilibria and Fluid Properties for Process Design - EQUIFASE 2009
(Portimão, Portugal)
2008/09/11 Molecular Simulation of the Early Stages of the Synthesis of Periodic Mesoporous Silica (Invited plenary lecture) Surfactant Templated Porous Materials: Synthesis and Characterisation (CECAM Workshop-ETHZ)
CECAM (Zurich, Suiça)
2008/09/10 Molecular Structure and Energetics of Neutral and Anionic Silicates (Invited plenary lecture Surfactant Templated Porous Materials: Synthesis and Characterisation (CECAM Workshop-ETHZ)
CECAM (Zurich, Suiça)
2008/07/06 Theoretical Modeling of NanoBio-Materials (Invited talk) NanoBio Meeting, UNL
(Costa da Caparica , Portugal)
2008/05/12 Predictive Approaches and Drug-Induced Toxicity: from Mass Spectrum Blood Proteome to Drug-Induced Cardiac Toxicity (Invited talk) Metabolic Toxicology: from Pathway to Organism - International Courses on Toxicology, Cell and Molecular Toxicology Research Area
2007/07/11 A DFT Study of the Atomic and Molecular Oxygen Adsorption on the Au(321) Surface (Invited talk) 2nd International Conference on Surfaces, Coatings and Nanostructured Materials (NanoSmat2007)
(Alvor, Portugal)
2007 Addressing Idiosyncratic Hepatotoxicity in Early Drug Discovery (Invited keynote) Sesión de Avances en la Investigación en Toxicología Molecular, Congreso Toxicología Habana 2007
(La Habana, Cuba)
2006/10/11 Developing a New Type of Ionic Glucose Sensor by Using the Thin-Film Electrode (Invited talk) Jornadas Electroquímicas de Inovação 2006
e-inov (Porto, Portugal)
2006/04/06 Modelling Interfacial Phenomena (Invited talk) RTNs Evaluations FP6 (Coordinator: David J. Schiffrin)
(Brussels, Bélgica)
2006 Finding the Toxicophore: A Challenging Target in Medicinal Chemistry (Keynote) Medicinal Chemistry in the 21st Century (SPQ)
SPQ (Lisboa, Portugal)
2005 Cross-Talk Between Medicinal Chemistry and Biological Activity: Emphasis on the Correlation Between Metabolism and PhysicoChemical Properties (Keynote) XXXVI Reunião Anual da Sociedade Portuguesa de Farmacologia, XXIII Reunião de Farmacologia Clínica
Sociedade Portuguesa de Farmacologia (Lisboa, Portugal)
2003/09/04 A Direct Classical Trajectory Study of the Acetone Photodissociation on the Triplet Surface (Invited talk - Hot topic) COMET XXVIII
(Madrid, Espanha)
2003/04/04 Liquid-Liquid Interfaces (Invited seminar) Seminar given at Departamento de Química-Física, Facultad de Química, Universidad de Santiago de Compostela, Santiago de Compostela
(Santiago de Compostela, Espanha)
2002/06/06 Thermal Decomposition of Complex Azides (Invited plenary lecture) Vth Iberian Joint Meeting on Atomic and Molecular Physics - IBER2002 (SPF)
SPF (Lisboa, Portugal)
2002/06/03 Thermal Decomposition of Azides Studied by Ultraviolet Photoelectron Spectroscopy and Infrared Matrix Isolation Spectroscopy (Invited talk) Vth Iberian Joint Meeting on Atomic and Molecular Physics - IBER2002 (SPF)
SPF (Lisboa, Portugal)
2001/06/23 Comportamento e Propriedades de Interfaces entre Líquidos Imiscíveis (Invited plenary lecture) 5º Encontro Nacional de Química-Física (SPQ)
SPQ (Universidade do Algarve, Faro, Portugal)
2001/06/07 A Computational Study on the Pyrolysis Mechanism of 2-Azido Acetic Acid (Invited) Lecture given at Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa
(Costa da Caparica, Portugal)
2001/06/06 Estudo Teórico da Decomposição Térmica de Azidas (Invited) Plenary given at Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa
(Lisboa, Portugal)
2000/07/03 Ion Transfer Processes across Liquid|Liquid Interfaces (Invited talk) Molecular Simulation in the 21st Century-CCP5 Annual Meeting, UK
(Guilford, Reino Unido)
2000/04/03 Simulation of Liquid|Liquid Interfaces and Ion Transfer (Invited plenary lecture) 221st ACS National Meeting (Colloid and Surface Chemistry Symposium), USA
ACS (Washington, Estados Unidos)
2000 Transfer of Ions Across Liquid|Liquid Interfaces (Keynote) EUCO-CC3 (3rd European Conference in Computational Chemistry), Hungary
European Chemical Society (Budapeste, Hungria)
1996/05/19 A Monte Carlo Study of the Formation of Cu+ Aquocomplexes in Gas Phase (Invited lecture) CERC-3 Workshop on Advanced Computational Studies of Complex Chemical Systems, Austria
(Vienna, Áustria)
1995/08/30 Simulation of the Electron Transfer Process Cu2+ + Cu+ -> Cu+ + Cu2+ in Aqueous Solution (Keynote) 24th IUPAC Conference on Solution Chemistry
IUPAC (Lisboa, Portugal)
1995/07/05 Study of Electron Transfer Reactions by Simulation (Invited talk) 2º Encontro Nacional de Química-Física
SPQ (Porto, Portugal)
1991/07/06 Aplicações Pedagógicas da Modelização Molecular (Invited plenary lecture) As Novas Tecnologias de Informação na Biologia e Geologia
(Universidade do Minho - Braga)
1988 Non-Pairwise Additivity in Ion-Water Interactions: An Ab Initio Study of the Hydration of Cu2+ (Keynote) NATO Advanced Study Institute on Theoretical Concepts for Understanding Organic Reactions
NATO ASI (S. Feliu de Guíxols, Espanha)
1987/09/08 Aplicação do Método de Monte Carlo ao Estudo das Camadas de Hidratação da Espécie Cu+ (Invited talk) Química Teórica para a Biotecnologia em Portugal
(Vila Nova de Cerveira, Portugal)

Orientação

Título / Tema
Papel desempenhado 		Curso (Tipo)
Instituição / Organização
2022 - Atual Metal-Free Paths for the Enantioselective Hydrosyliation of Imines: A Computational and Experimental Study (PhD in Sustainable Chemistry)
Orientador de Édgar da Silva Vieira dos Santos
 PhD in Chemistry (Doutoramento)
Universidade do Porto Faculdade de Ciências, Portugal
2021/06/01 - Atual InverseESA: Inverse Catalytic Optimization for Sustainable Epoxide Manufacture (PhD in Sustainable Chemistry - MIT)
Orientador de José Carlos Ferraz Caetano
 PhD in Sustainable Chemistry (Doutoramento)
Massachusetts Institute of Technology School of Science, Estados Unidos

Fundação para a Ciência e a Tecnologia, I.P., Portugal
2019/09/01 - Atual Modelling Magnetic Ionic Liquids (PhD in Chemistry - ChemMat)
Orientador de Nádia Filipa Martins Figueiredo
 Doutoramento em Química (Doutoramento)
Universidade do Porto Faculdade de Ciências, Portugal

Fundação para a Ciência e a Tecnologia, I.P., Portugal
2017/06/01 - Atual Application of Advanced in silico Tools towards the Prediction of the Toxicity of Chemical Species (Post-Doctoral Research Fellowship in Chemistry)
Orientador de Amit Kumar Halder
REQUIMTE LAQV Porto, Portugal
2024/01/15 - 2024/07/15 Investigation of Complex Electrolyte-Electrode Interfaces at a Molecular Level by Molecular Dynamics Simulations (Erasmus+ PhD)
Orientador de Jules Wolff
 PhD (Doutoramento)
REQUIMTE LAQV Porto, Portugal

Université de Strasbourg, França
2023 - 2024/07 Quantitative Structure-Activity Relationships Study on PDE-5 Inhibitors
Coorientador de Fatima Ezzahra Belkhanchi
 Master in Sciences and Techniques (Mestrado)
Faculty of Sciences and Techniques – Beni Mellal, Sultan Moulay Slimane University, Marrocos
1996 - 2024 She has supervised (supervises) >60 last year undergraduate research projects (in Chemistry and Physical and Chemistry Education)
Orientador
Universidade do Porto Faculdade de Ciências, Portugal
2022/01/01 - 2023/06/30 Toxicidade da Mistura de Agrotóxicos à Base de Glifosato e Clomazona, sob o Desenvolvimento de Embriões e Larvas de Peixe-Zebra (Danio rerio) - (Exterior PhD Sandwich - CNPq/Brazil)
Orientador
 Phd In Physiological Sciences (Doutoramento)
REQUIMTE LAQV Porto, Portugal

Universidade Federal do Rio Grande, Brasil
2018/11/01 - 2023/01/05 Overcoming Multidrug Resistance: Search for Human P-glycoprotein Modulators and Insights on Drug Efflux Mechanism (PhD in Chemistry)
Coorientador de Cátia Alexandra Marques Bonito Ferreira
 Doutoramento em Química (Doutoramento)
Universidade do Porto Faculdade de Ciências, Portugal
2020/02/01 - 2022/12/31 Computational Study of Magnetic Ionic Liquids (Post-Doctoral Research in Chemistry)
Orientador de Iván González Veloso
 Computational Study of Magnetic Ionic Liquids (Outra)
REQUIMTE LAQV Porto, Portugal
2017/09/01 - 2022/09 Computer-Aided Design of Molecular Imprinted Electrochemical Sensors for Analysis of Pharmaceuticals in Waters (PhD in Sustainable Chemistry)
Coorientador de Patrícia Catarina Santos Rebelo
 Doutoramento em Química Sustentável (Doutoramento)
Universidade do Porto Faculdade de Ciências, Portugal

Instituto Politécnico do Porto Instituto Superior de Engenharia do Porto, Portugal
2021 - 2022 Solvent-in-salt for safe, high-energy batteries (MSc in Chemistry)
Coorientador de Alex João Pinto de Loureiro Himmel
 Dissertation (Mestrado)
2021/03/01 - 2021/10 Application of Artificial Intelligence in the Prediction and Optimisation of Chemical Processes (Master in Chemistry)
Orientador de Édgar Silva Santos
 Dissertation (Mestrado)
Universidade do Porto Faculdade de Ciências, Portugal
2021/01/18 - 2021/08/31 Application of Advanced In Silico Tools Towards the Design of New Molecular Entities with Anti-Leukemic Activity (Erasmus+ PhD)
Orientador de Valentina Pellicioni
 Erasmus + from the University of Bologna (Pharmaceutical Sciences) (Doutoramento)
Universidade do Porto Faculdade de Ciências, Portugal
2020/02/05 - 2020/07/31 Nanostructured Catalysts for Nitroarene's Reduction: Data Analysis through Machine Learning Models for More Accurate Predictions (Erasmus Mundus Master in Chemistry)
Orientador de Joaquín Morales Santelices
 Erasmus Mundus Joint Master Degree in Surfaces, Electrochemistry, Radiation and Photochemistry (Mestrado)
Université Paris-Sud, França
2017/07/15 - 2019/11/15 Molecular Dynamics Study of Carbon Nanoholes (Post-Doctoral Research Fellowship in Chemistry)
Orientador de Amal Kanta Giri
REQUIMTE LAQV Porto, Portugal
2018/07/15 - 2019/08/31 Application of in silico Tools towards the Prediction of the Ecotoxicity of Nanomaterials (Post-Doctoral Research Fellowship in Chemistry)
Orientador de Pravin Ambure
REQUIMTE LAQV Porto, Portugal
2014/07/01 - 2018/09/30 Solvent-Solute interactions in Room Temperature Ionic Liquids: An Experimental and Theoretical Approach (Post-Doctoral Research Fellowship in Chemistry)
Coorientador de Iuliia Vorisholova
Fundação para a Ciência e a Tecnologia, I.P., Portugal

Universidade do Porto Centro de Investigação em Química, Portugal

REQUIMTE LAQV Porto, Portugal
2013/03/01 - 2018/09/30 Ionic Liquids in Electrified Interfaces (Post-Doctoral Research Fellowship in Chemistry)
Orientador de Elisabete Sónia do Carmo Ferreira
Fundação para a Ciência e a Tecnologia, I.P., Portugal

REQUIMTE LAQV Porto, Portugal

Universidade do Porto Centro de Investigação em Química, Portugal
2006/06/01 - 2018/09/30 Influence of the Nature and Structure of Metallic Surfaces in Simple Reactions but with Great Practical Interest & Interpreting Heterogeneous Catalytic Reactions on Nanostructured Multicomponent Systems by means of DFT Calculations (Post-Doctoral Research Fellowship in Chemistry)
Orientador de José Luis Cagide Fajín
REQUIMTE LAQV Porto, Portugal

Fundação para a Ciência e a Tecnologia, I.P., Portugal
2014/09/01 - 2017/12/06 Theoretical Studies of Heterogeneous Catalytic Reactions (PhD in Chemical Physics, UVigo)
Coorientador de Ana Cristina da Silveira de Moura,
Doutoramento em Química-Física - Universidad de Vigo (Doutoramento)
Universidade de Vigo, Espanha
2016/01/01 - 2017/07/31 Application of Novel and Advanced in silico Tools to Enable the Discovery of Potent and Safer Therapeutic Agents (Post-Doctoral Research Fellowship in Chemistry)
Orientador de Alejandro Speck-Planche
REQUIMTE LAQV Porto, Portugal
2016/09/01 - 2017/04/30 Atmospheric Aerosol through a Molecular Looking Glass ¿ What Simulations Can Add to Understanding Climate Forcing (Post-Doctoral Research Fellowship in Chemistry)
Orientador de Mária Elisa Darvas
REQUIMTE LAQV Porto, Portugal

Fundação para a Ciência e a Tecnologia, I.P., Portugal
2010/09/01 - 2016/12/31 Molecular Dynamics Simulations of Tethered PEO Layers as Potential Barriers to Protein Adhesion & Molecular Dynamics Simulations of PEO-Modified Surfaces Immersed in a Matrix of Homopolymer Melts or Solutions (Post-Doctoral Research Fellowship in Chemistry)
Orientador de Zuzana Benková
REQUIMTE LAQV Porto, Portugal

Fundação para a Ciência e a Tecnologia, I.P., Portugal
2010/09/01 - 2016/09/30 Computer-Aided Rational Design of A3 Adenosine Receptor-Based Anticancer Agents & In silico Approach for the Prediction of Nanoparticles Toxicity and Environmental Effects (Post-Doctoral Research Fellowship in Chemistry)
Orientador de Feng Luan
REQUIMTE LAQV Porto, Portugal

Fundação para a Ciência e a Tecnologia, Portugal
2012/07/01 - 2016/06/30 Toward the Design of Molecularly Imprinted Materials: A Molecular Simulation Study of the Sol-Gel Synthesis of Silica Nanoparticles (Post-Doctoral Research Fellowship in Chemistry)
Orientador de Riccardo Concu
REQUIMTE LAQV Porto, Portugal

Fundação para a Ciência e a Tecnologia, I.P., Portugal
2012/06/01 - 2015/12/21 Advanced Chemoinformatic Models to Speed up the Discovery of Antimicrobial Agents. From Protein Inhibitors to Antibacterial Compounds and Back (PhD in Chemistry)
Orientador de Alejandro Speck Planche
 Doutoramento em Química (Doutoramento)
Universidade do Porto Faculdade de Ciências, Portugal

Fundação para a Ciência e a Tecnologia, I.P., Portugal
2010/09/05 - 2015/06/05 Theoretical Study of Opioid-Cocaine Interactions (PhD in Chemical Physics, UVigo)
Coorientador de David Rincón Daza
 Doutoramento em Química-Física (Doutoramento)
Universidade de Vigo - Campus de Pontevedra, Espanha
2014/01/01 - 2014/05/01 Graphene-Adsorption Properties for Biomolecules (Erasmus Mundus Master/ European Master in Theoretical Chemistry and Computational Modelling)
Orientador de Diego Lopez Carballeira
European Master in Theoretical Chemistry and Computational Modelling (Erasmus Mundus Master) (Mestrado)
Universidade do Porto Faculdade de Ciências, Portugal

Universidade de Vigo - Campus Lagoas Marcosende, Espanha
2010/09/01 - 2013/12/31 Chemoselectivity of Immobilized Transition Metal Complexes: A Computational Study (PhD in Sustainable Chemistry)
Orientador de Filipe Carlos Teixeira Gil
 Doutoramento em Química Sustentável (Doutoramento)
Universidade do Porto Faculdade de Ciências, Portugal

Fundação para a Ciência e a Tecnologia, Portugal
2012/01/01 - 2013/10/30 Accurate Vibrational Calculations of Atmospherically Relevant Water Complexes (Erasmus Mundus Master in Chemistry)
Orientador de Gustavo Jorge Teixeira Tavares da Silva
 Erasmus Mundus Master (Mestrado)
Universidade do Porto Faculdade de Ciências, Portugal

Aalto-yliopisto kauppakorkeakoulu, Finlândia
2011/01/01 - 2012/07/30 Intrinsic Structure and Dynamics of Interfaces Involving Ionic Liquids (Post-Doctoral Research Fellowship in Chemistry)
Coorientador de Gyorgy Hantal
Universidade do Porto Laboratório de Processos de Separação e Reacção Laboratório de Catálise e Materiais, Portugal

REQUIMTE LAQV Porto, Portugal

Fundação para a Ciência e a Tecnologia, I.P., Portugal
2010/10/01 - 2012/01/08 Theoretical Study of Chiral Mn-Salen Complexes Immobilised in Nanopores for the Enantioselective Catalytic Epoxidation of Unfunctionalised Olefins (Post-Doctoral Research Fellowship in Chemistry)
Orientador de María de la Merced Montero Campillo
REQUIMTE LAQV Porto, Portugal

Fundação para a Ciência e a Tecnologia, I.P., Portugal
2010/01/01 - 2011/10/30 Nanotechnology Applied to Pesticides (Master in Chemistry)
Orientador de Bárbara Clara da Silva Alves Brito
Mestrado em Química (Mestrado)
Universidade do Porto Faculdade de Ciências, Portugal
2011/01/01 - 2011/04/01 Theoretical Study of Pesticides-Cyclodextrin Complexes (Erasmus Mundus Master/ European Master in Theoretical Chemistry and Computational Modelling)
Orientador de Marcos Rellán
 European Master in Theoretical Chemistry and Computational Modelling (Erasmus Mundus Master) (Mestrado)
Universidade do Porto Faculdade de Ciências, Portugal

Universidade de Santiago de Compostela, Espanha
2007/09/01 - 2010/12/10 Development of an Integrated System, across Unified Models, for the Prevision of Toxicological Properties of Drugs (PhD in Pharmaceutical Sciences)
Coorientador de Maykel Cruz-Monteagudo
 Doutoramento em Ciências Farmacéuticas (Doutoramento)
Universidade do Porto Faculdade de Farmácia, Portugal

Fundação para a Ciência e a Tecnologia, I.P., Portugal

Universidade do Porto Faculdade de Ciências, Portugal
2006/09/01 - 2009/12/10 Computational Prediction of Rodent Carcinogenicity and Identification of Structural Alerts in Chemical Carcinogens (PhD in Chemistry)
Orientador de Aliuska Morales Helguera
 Doutoramento em Química (Doutoramento)
Universidade do Porto Faculdade de Ciências, Portugal

Fundação para a Ciência e a Tecnologia, I.P., Portugal
2008/02/01 - 2009/06/30 Towards a Better Understanding of Biosensors: Molecular Modeling of Proteins Adsorbed on Gold-Immobilized SAMs (Post-Doctoral Research Fellowship in Chemistry)
Coorientador de Borys Szefczyk
REQUIMTE LAQV Porto, Portugal

Fundação para a Ciência e a Tecnologia, I.P., Portugal
2007/01/01 - 2008/12/31 Estudo Teórico da Diastereoselectividade de uma Reacção Diels-Alder (Master in Chemistry)
Orientador de Ana Isabel Ribeiro da Silva
Mestrado em Química (Mestrado)
Universidade do Porto Faculdade de Ciências, Portugal
2008/06/01 - 2008/12/22 Theoretical Study by Molecular Dynamics on Anthocyanins Copigmentation Complexes: Metal-Anthocyanidin and Anthocyanidin- Anthocyanidin (Mobility Programme UVigo, PhD in Chemical Physics)
Orientador de Laura Estévez Guiance
Programa de Mobilidade do Doutoramento em Química-Física - Universidad de Vigo (Doutoramento)
Universidade do Porto Faculdade de Ciências, Portugal
2006/09/01 - 2008/10/01 New Nucleosides Analogues with Potential Anti-HIV Activity (Post-Doctoral Research Fellowship in Chemistry)
Orientador de Reinaldo Molina Ruiz
REQUIMTE LAQV Porto, Portugal

Fundação para a Ciência e a Tecnologia, I.P., Portugal
2004/09/01 - 2008/09/01 Electrochemistry at Liquid/Liquid Interfaces (Post-Doctoral Research Fellowship in Chemistry)
Orientador de Rubin Risto Gulaboski
REQUIMTE LAQV Porto, Portugal

Universidade do Porto Centro de Investigação em Química, Portugal

Fundação para a Ciência e a Tecnologia, I.P., Portugal
2007/12/01 - 2008/01/31 Theoretical Studies on Interactions between Metal Cations with Oxygen or Nitrogen Containg Organic Functional Groups (Post-Doctoral Research Mobility UVigo/ Chemical Physics)
Orientador de Marcos Mandado Alonso
Universidade do Porto Faculdade de Ciências, Portugal

Universidade de Vigo - Campus Lagoas Marcosende, Espanha
2006/06/15 - 2006/09/15 Electron Density Analysis of Polyphenolic Antioxidants (Post-Doctoral Research Mobility UVigo/ Chemical Physics)
Orientador de María José González Moa
Universidade do Porto Faculdade de Ciências, Portugal
2004/01/01 - 2005/12/31 Estudo Teórico de Adsorção de OH em Superfícies de Ouro (Master in Computational Methods in Sciences and Engineering)
Orientador de Ana Cristina Silveira Moura Pessoa
Mestrado em Métodos Computacionais em Ciências e Engenharia (Mestrado)
Universidade do Porto Faculdade de Engenharia, Portugal
2002/09/01 - 2005/12/01 Reactivity at Chiral Gold Surfaces (Post-Doctoral Research Fellowship in Chemistry)
Orientador de Shuwen Yao
Fundação para a Ciência e a Tecnologia, I.P., Portugal

REQUIMTE LAQV Porto, Portugal
2004/01/01 - 2005/01/01 Ressonância de Fermi na Adsorção em Superfícies Metálicas (Master in Chemistry)
Orientador de Ana Sofia Soares Pinto
Química (Mestrado)
Universidade do Porto Faculdade de Ciências, Portugal
2003/05/01 - 2004/10/01 Chiral Discrimination through Cyclodextrins Films Adsorbed on Gold Surfaces (Post-Doctoral Research Fellowship in Chemistry)
Orientador de Manolo Algarra
Universidade do Porto Faculdade de Ciências, Portugal

Fundação para a Ciência e a Tecnologia, I.P., Portugal
1997/11/01 - 2001/11/30 Studies of Electrochemistry Processes in Aqueous Solution (PhD in Chemistry)
Orientador de Alfredo Jorge Palace de Carvalho
 Doutoramento em Química (Doutoramento)
Universidade do Porto Faculdade de Ciências, Portugal

Fundação para a Ciência e a Tecnologia, I.P., Portugal
1996/04/01 - 1999/12/31 Reacções de Transferência Iónica Através da Interface Entre Líquidos Imiscíveis (PhD in Chemistry)
Coorientador de Pedro Manuel Azevedo Alexandrino Fernandes
 Doutoramento em Química (Doutoramento)
Universidade do Porto Faculdade de Ciências, Portugal

Fundação para a Ciência e a Tecnologia, I.P., Portugal

Organização de evento

Nome do evento
Tipo de evento (Tipo de participação) 		Instituição / Organização
2025 - Atual Member of the Scientific Committee of the 'What if ?...' World History (WhatIf'24/25) Conference (2025/03/26 - 2025/03/27)
Conferência (Membro da Comissão Científica)
 Universidade de Vigo, Espanha
2025 - Atual Member of the Scientific Committee of the 10th International Work-Conference on Bioinformatics and Biomedical Engineering (2025/07/16 - 2025/07/18)
Conferência (Membro da Comissão Científica)
 International Society for Computational Biology, Estados Unidos
2025 - Atual Member of the Scientific Committee of Chemistry Physics and Biology of Colloids and Interfaces Conference (2025/06/06 - 2025/06/10)
Conferência (Membro da Comissão Científica)
 Esterhazy Karoly Uuniversity of Applied Sciences, Hungria
2024 - Atual Member of the Technical Program Committee of The Third International Conference on Mechanical Automation and Engineering Materials (2024/11/19 - 2024/11/21)
Conferência (Membro da Comissão Científica)
 Hunan University, China
2024 - Atual Chair of the European Conference on Surface Science (ECOSS-38) (2025/08/24 - 2025/08/29)
Conferência (Presidente da Comissão Organizadora)
 Universidade do Porto Faculdade de Ciências, Portugal
2023/01/01 - 2023/11/26 Member of the Scientific Committee of the 'What if ?...' World History (WhatIf'23) Conference (2023/11/24 - 2023/11/26)
Conferência (Membro da Comissão Científica)
 Universidade do Porto Faculdade de Ciências, Portugal
2023/01/01 - 2023/08/03 Member of the Technical Program Committee of The Second International Conference on Mechanical Automation and Engineering Materials Conference (2023/08/02 - 2023/08/03)
Conferência (Membro da Comissão Científica)
 Hunan University, China
2023/01/01 - 2023/07/14 Member of the Scientific Committee of the 10th International Work-Conference on Bioinformatics and Biomedical Engineering (2023/07/12 - 2023/07/14)
Conferência (Membro da Comissão Científica)
 International Society for Computational Biology, Estados Unidos
2022/01/01 - 2022/11/26 Member of the Scientific Committee of the 'What if ?...' World History (WhatIf'22) Conference (2022/11/24 - 2022/11/26)
Conferência (Membro da Comissão Científica)
 Universidade do Porto Faculdade de Ciências, Portugal
2022/01/01 - 2022/06/30 Member of the Scientific Committee of the 9th International Conference on Bioinformatics and Biomedical Engineering (2022/06/27 - 2022/06/30)
Conferência (Membro da Comissão Científica)
 International Society for Computational Biology, Estados Unidos
2022/01/01 - 2022/06/10 Member of the Scientific Committee of the Chemistry Physics and Biology of Colloids and Interfaces Conference (2022/06/06 - 2022/06/10)
Conferência (Membro da Comissão Científica)
 Esterhazy Karoly Uuniversity of Applied Sciences, Hungria
2021/01/25 - 2022 Member of the scientific committee - MOL2NET, Conference on Molecular, Biomedical & Computational Sciences and Engineering, 7th Edition (2021/01/25)
Conferência (Membro da Comissão Científica)
 Universidade do Porto Faculdade de Ciências, Portugal
2021/10/20 - 2021/11/20 Invited Session's Chair of the EFG 2021 Virtual Session (2021/11/20 - 2021/11/22)
Conferência (Outra)
 European Graphene Forum, Itália
2020/01/31 - 2021/01/31 Member of the scientific committee - MOL2NET, International Conference on Multidisciplinary Sciences, 6th edition (2020/01/31 - 2021/01/31)
Conferência (Membro da Comissão Científica)
 Ikerbasque, Espanha
2019/03/01 - 2019/03/23 Coordination and organisation of the 3rd NanoDESK Stakeholder´s Day (project NanoDesk) that has been held at the University of Porto (2019/03/23 - 2019/03/23)
Encontro (Presidente da Comissão Organizadora)
 Universidade do Porto, Portugal
2019 - 2019 Member of the scientific committee - Chemistry Physics and Biology of Colloids and Interfaces (Hungary) (2019/06/02 - 2019/06/06)
Conferência (Membro da Comissão Científica)
 Esterhazy Karoly Uuniversity of Applied Sciences, Hungria
2019 - 2019 Member of the scientific committee - 2nd International Vigo Meeting on Advanced Computational Chemistry (2019/06/06 - 2019/06/07)
Conferência
 Universidade de Vigo - Campus Lagoas Marcosende, Espanha
2019 - 2019 Member of the scientific committee - MOL2NET, International Conference on Multidisciplinary Sciences, 5th Edition (2019/03/20 - 2019/12/20)
Conferência (Membro da Comissão Científica)
 Ikerbasque, Espanha
2018 - 2018 Member of the scientific committee - International Workshop on Medicine and Healthcare 2018 (PR China) (2018/06/15 - 2018/06/17)
Oficina (workshop) (Membro da Comissão Científica)
 Hangzhou Dianzi University, China
2018 - 2018 Member of the scientific committee - The 2nd International Conference on Computer Science and Application Engineering (PR China) (2018/10/22 - 2018/10/24)
Conferência (Membro da Comissão Científica)
 Computer Science and Application Engineering, China
2018 - 2018 Member of the scientific committee - MOL2NET, International Conference on Multidisciplinary Sciences, 4th Edition (2018/01/15 - 2018/12/15)
Conferência (Membro da Comissão Científica)
 Ikerbasque, Espanha
2017 - 2017 Member of the scientific committee - MOL2NET, International Conference on Multidisciplinary Sciences, 3rd Edition (2017/01/15 - 2017/12/31)
Conferência (Membro da Comissão Científica)
 Ikerbasque, Espanha
2017 - 2017 Member of the scientific committee - 1st International Vigo Meeting on Advanced Computational Chemistry (2017/06/01 - 2017/06/02)
Conferência (Membro da Comissão Científica)
 Universidade de Vigo - Campus Lagoas Marcosende, Espanha
2017 - 2017 Member of the scientific committee - Iberoamerican Workshop on Modelization and Simulation (2017/12/15 - 2017/12/22)
Oficina (workshop) (Membro da Comissão Científica)
 Universitat de València, Espanha
2016 - 2017 Member of the scientific committee - MOL2NET, International Conference on Multidisciplinary Sciences, 2nd Edition (2016/12/25 - 2017/01/10)
Conferência (Membro da Comissão Científica)
 Ikerbasque, Espanha
2016 - 2016 Member of the scientific committee - 6th International Advances in Applied Physics and Materials Science Congress & Exhibition (Turkey) (2016/01/01 - 2016/06/03)
Congresso (Membro da Comissão Científica)
 Gebze Teknik Üniversitesi, Turquia
2015 - 2015 Member of the scientific committee - MOL2NET, International Conference on Multidisciplinary Sciences (2015/12/05 - 2015/12/15)
Conferência (Membro da Comissão Científica)
 Ikerbasque, Espanha
2011 - 2011 Member of the organising committee - 2nd Iberic Meeting on Medicinal Chemistry - GPCR Receptors and Enzymatic Inhibitors (Portugal) (2011/06/23 - 2011/06/26)
Congresso (Membro da Comissão Organizadora)
 Universidade do Porto Faculdade de Ciências, Portugal
2005 - 2005 Member of the organising committee - 7º Encontro Nacional de Química-Física (Portugal) (2005/05/05 - 2005/05/07)
Congresso (Membro da Comissão Organizadora)
 Sociedade Portuguesa de Química, Portugal

Universidade do Porto Faculdade de Ciências, Portugal
1995 - 1995 Member of the organising committee - 2º Encontro Nacional de Química-Física (SPQ) (1995/06/21 - 1995/06/23)
Congresso (Membro da Comissão Organizadora)
 Sociedade Portuguesa de Química, Portugal

Universidade do Porto Faculdade de Ciências, Portugal
1989 - 1989 Member of the organising committee - Workshop on Molecular Graphics/Computer Aided Molecular Design (Portugal) (1989/12/18 - 1989/12/22)
Oficina (workshop) (Membro da Comissão Organizadora)
 Universidade do Porto Faculdade de Ciências, Portugal

Júri de grau académico

Tema
Tipo de participação 		Nome do candidato (Tipo de grau)
Instituição / Organização
2025 Estimation of the Energy Barrier for Micelle-mediated Nucleation Growth on Surfaces: Strategic Reduction and Application in Drug Delivery (PhD in Chemical Engineering)
Arguente
 Mona Vishwakarma (Doutoramento)
Indian Institute of Technology (BHU) Varanasi, Índia
2025 Strategic Integration of Cheminformatics and Molecular Simulations to Prioritize Novel Lead Molecules Targeting G-Protein Coupled Receptors and Kinases for Prospective Therapeutic Intervention in Chronic Degenerative Diseases (PhD in Engineering)
Arguente
 Arnab Bhattacharje (Doutoramento)
Jadavpur University Faculty of Engineering and Technology, Índia
2024/07 Quantum Chemical Topology in the Era of Artificial Intelligence: A Fresh Perspective on Chemical Intuition and Reactivity (PhD in Theoretical Chemistry and Computational Modelling)
Arguente
 Miguel Gallegos Gonzalez (Doutoramento)
Universidad de Oviedo, Espanha
2024/02/14 Surfaces and Interfaces of Soft Active Matter (MSc in Physics)
Arguente principal
 João Maria Monteiro dos Santos Garcia Cordeiro (Mestrado)
Universidade de Lisboa Faculdade de Ciências, Portugal
2024 Theoretical-Computational Comparative Study of the Persistent Organic Pollutants 2,3,7,8-Tetrachloro Dibenzo-p-Dioxin (TCDD) and 2,3,7,8-Tetrachloro Dibenzo Furan (TCDF): Adsorption, Detection and Permeability (PhD in Chemical Physics)
Arguente
 Raúl Manuel Alvarado de la Torre (Doutoramento)
Universidade de Vigo, Espanha
2024 Quantitative Structure-Activity Relationships study on PDE-5 Inhibitors (MSc in Sciences and Techniques)
Orientador
 Fatima Ezzahra Belkhanchi (Mestrado)
Faculty of Sciences and Techniques – Beni Mellal, Sultan Moulay Slimane University, Marrocos
2024 Combining Computational and Experimental Tools for Compounds Target Prediction and Optimization against Neglected Tropical Diseases (PhD in Synthetic and Industrial Chemistry)
Arguente principal
 Yendrek Andrés Velásquez López (Doutoramento)
Universidad del País Vasco, Espanha
2023/09 De-Novo Computational Design of Peptides for the Specific and Selective Recognition of Small Molecules (PhD in Biochemistry)
Arguente
 José Manuel Santos Pereira (Doutoramento)
Universidade de Aveiro, Portugal
2023 Implementation and Optimization of Machine Learning Algorithms with Perturbation Theory (PhD in Information Technology and Communications)
Vogal
 Delfín Bernabé Ortega Tenezaca (Doutoramento)
Universidade da Coruña, Espanha
2022/11 SISEs for Safe and High Energy Batteries (MSc in Chemistry)
Orientador
 Alex João Pinto de Loureiro Himmel (Mestrado)
Universidade do Porto Faculdade de Ciências, Portugal
2021/10/23 Aplicação de Inteligência Artificial na Previsão e Otimização de Processos Químicos (MSc in Chemistry)
Orientador
 Edgar Silva-Santos (Mestrado)
Universidade do Porto Faculdade de Ciências, Portugal
2021/03/01 Therapeutic Strategy to end Tuberculosis (TB) World: Structural and Functional Characterisation of Potential Weak Hotspots of Mycobacterium tuberculosis Molecular Targets from Combinatorial in silico Perspective (Phd in Pharmaceutical Chemistry)
Arguente
 Adewumi Adeniyi Thompson (Doutoramento)
University of KwaZulu-Natal - Westville Campus, África do Sul
2021/01/27 Theoretical and computational study of the electron transport in carbon based systems (PhD in Chemical Physics)
Vogal
 Sara Gil Guerrero (Doutoramento)
Universidade de Vigo - Campus Lagoas Marcosende, Espanha
2020/03/04 The In Silico Investigation of the Perplexity of Synergistic Duality: Inter-Molecular Mechanisms of Communication in Bcr-Abl (PhD in Pharmaceutical Chemistry)
Arguente
 Ahmed Elrashedy (Doutoramento)
University of KwaZulu-Natal - Westville Campus, África do Sul
2019/11/15 Exploring the Conformational and Molecular Dynamics of CRth2 in the Treatment of Type 2 Inflammation Dependent Diseases through Blockade of Prostaglandine D2-CRTh2 Signalig Pathway: Computational Chemistry Perspectives (MSc in Pharmaceutical Chemistry)
Arguente
 Abdul Rashid Issahaku (Mestrado)
University of KwaZulu-Natal - Westville Campus, África do Sul
2019 Theoretical Study of Fullerene Encapsulation by Cycloparaphenylene-based Carbon Nanorings (President of the Juri and Arguer - PhD in Chemical Physics)
Presidente do júri
 Iván González Veloso (Doutoramento)
Universidade de Santiago de Compostela Facultade de Química, Espanha
2017 Beyond the Harmonic Approximation in the Theoretical Study of Flexible Molecules. Application to Chemical Reactions and Tunneling Splittings (PhD in Chemical Physics)
Arguente principal
 Simón Luis Carballido (Doutoramento)
Universidade de Santiago de Compostela Facultade de Química, Espanha
2017 Estudio Teórico de Complejos Moleculares Fósforo-Carbono Simples de Interés Astroquímico: Aspectos Dinámicos y Estructurales (PhD in Chemical Physics)
Arguente principal
 Ringo Rey Villaverde (Doutoramento)
Universidade de Vigo Facultad de Ciencias, Espanha
2016 Efectos Electrónicos Introducidos por Sustitución, Asociación Intermolecular y Tautomería en Algunos Procesos de Interés Químico o Biológico (PhD in Chemical Physics)
Arguente
 María Luisa Pita Ameneiros (Doutoramento)
Universidade de Vigo Facultad de Ciencias, Espanha
2015 Tailoring Buckybowls for Fullerene Recognition (PhD in Chemical-Physics)
Vogal
 Daniela Josa (Doutoramento)
Universidade de Vigo Facultad de Ciencias, Espanha
2015 Computational Design of Molecular Tweezers and Cranes with Enhanced Ion-Pi Interactions (PhD in Chemical-Physics)
Vogal
 Marta Sánchez Lozano (Doutoramento)
Universidade de Vigo Facultad de Ciencias, Espanha
2015 Apoio nas Atividades Laboratoriais de Controlo da Qualidade da Unidade Industrial de Sousa (MSc in Chemistry)
Vogal
 Mariana Moreira Rocha (Mestrado)
Universidade do Porto Faculdade de Ciências, Portugal
2015 Estudio Computacional de las Posibles Interacciones entre los Metabolitos de la Cocaína y la Heroína (PhD in Chemical Physics)
Orientador
 David Alejandro Rincón Daza (Doutoramento)
Universidade de Vigo Facultad de Ciencias, Espanha
2015 Exploring New Applications for QTAIM and its Complementarity with Other Methods (PhD in Chemical-Physics)
Vogal
 David Ferro Costas (Doutoramento)
Universidade de Vigo Facultad de Ciencias, Espanha
2015 Estudo Computacional de Reações Químicas em Nanoreatores (MSc in Chemistry)
Vogal
 Isabel Maria Tavares (Mestrado)
Universidade do Porto Faculdade de Ciências, Portugal
2014 In silico Identification and in vitro Validation of the HIF-Prolyl Hydroxylase Inhibitors (PhD in Biotechnology)
Arguente
 Maheshkumar Teli (Doutoramento)
School of Biotecnology - National Institute of Technology, Índia
2014 Synthesis and Computer-Assisted Design of Mitochondrial Electron Transport-Chain Inhibitors as Antimalarial Agents (PhD in Pharmacy)
Arguente principal
 Marta Andrela Pais Carrasco (Doutoramento)
Universidade de Lisboa Faculdade de Farmácia, Portugal
2014 Chemoselectivity of Immobilized Transition Metal Complexes: A Computational Study (PhD in Sustainable Chemistry)
Orientador
 Filipe Carlos Teixeira Gil (Doutoramento)
Universidade do Porto Faculdade de Ciências, Portugal

REQUIMTE LAQV Porto, Portugal
2014 Estudo Computacional das Propriedades Eletrónicas e Estruturais de Reações Químicas no Interior de Nanotubos de Carbono (MSc in Chemistry)
Arguente
 Carlos Filipe B. Roque Figueiredo (Mestrado)
Universidade do Porto Faculdade de Ciências, Portugal
2014 On the Interaction between Ions and Complex Aromatic Systems: Amino Acid Side Chains, Ion Channels and Buckybowls (PhD in Chemical Physics)
Arguente principal
 Alba Campo Cacharrón (Doutoramento)
Universidade de Santiago de Compostela - Campus de Lugo, Espanha
2014 Theoretical and Computational Study of Polycyclic Aromatic Hydrocarbons as Base for Molecular Conductors and Substrates in Surface-Enhanced Raman Spectroscopy (PhD in Chemical-Physics)
Arguente principal
 Nicolás Ramos Berdullas (Doutoramento)
Universidade de Vigo Facultad de Ciencias, Espanha
2013 Dinâmica Molecular ab initio: Aplicações ao Estudo de Propriedades Electrónicas de Sistemas Moleculares (PhD in Chemical-Physics)
Arguente principal
 Hugo Filipe de Mesquita Costa Martiniano (Doutoramento)
Universidade de Lisboa Departamento de Química e Bioquímica, Portugal
2013 Nouveuax Ligands de Quadruplexes. Approches in silico et in vitro (PhD in Biochemistry)
Arguente
 Daimel Castillo González (Doutoramento)
Université de Bordeaux École Doctorale des Sciences de la Vie et de la Santé, França
2013 An Ab Initio Study of the Hydrogen Chloride - Ammonia Complex (Erasmus Mundus MSc in Chemistry)
Orientador
 Gustavo Jorge Teixeira Tavares (Mestrado)
Universidade do Porto Faculdade de Ciências, Portugal
2012 Descrición de Procesos Químicos Básicos con Métodos de Análise de Densidade Electrónica: Discusión das Limitacións do Modelo (PhD in Chemical-Physics)
Arguente principal
 Nicolas Otero Martínez (Doutoramento)
Universidade de Vigo Facultad de Ciencias, Espanha
2011 Métodos Computacionais na Previsão de Propriedades Físico-Químicas de Sistemas Moleculares (PhD in Chemistry)
Vogal
 Alexandre Rodrigues Faria de Carvalho (Doutoramento)
Universidade do Porto Faculdade de Ciências, Portugal
2011 Theoretical Study of Molecular Interactions Based in the Analysis of the Electronic Density (PhD in Chemistry)
Vogal
 Zenaida Sobral Mourão (Doutoramento)
Universidade do Porto Faculdade de Ciências, Portugal
2011 Construcción QSAR de Redes Complejas de Compuestos de Interés en Química Farmacéutica, Microbiologia e Parasitologia (PhD in Organic Chemistry)
Arguente principal
 Isela García Pintos (Doutoramento)
Universidade de Santiago de Compostela Facultad de Farmacia, Espanha
2011 Nanotecnologia Aplicada aos Pesticidas (MSc in Chemistry)
Orientador
 Bárbara Clara da Silva Alves Brito (Mestrado)
Universidade do Porto Faculdade de Ciências, Portugal
2011 Desenvolvimento de um Campo de Forças para Simulações de Dinâmica Molecular de Sistemas Biomoleculares (MSc in Chemistry)
Arguente
 José Gaspar Rangel Pamplona Pinto (Mestrado)
Universidade do Porto Faculdade de Ciências, Portugal
2010 Estudo Teórico de Pontes Dissulfureto em Proteínas (PhD in Chemistry)
Vogal
 José Rui Ferreira Marques (Doutoramento)
Universidade do Porto Faculdade de Ciências, Portugal
2009 Estudo Teórico da Diastereoselectividade de uma Reacção Diels-Alder (MSc in Chemistry)
Orientador
 Ana Isabel Ribeiro da Silva (Mestrado)
Universidade do Porto Faculdade de Ciências, Portugal
2009 Métodos de Monte Carlo para o Cálculo de Energias Livres Absolutas (MSc in Physics)
Arguente principal
 João Miguel Gomes de Sousa (Mestrado)
Universidade de Aveiro Departamento de Física, Portugal
2009 Aplication of AIM and other Methods of Computational Chemistry to the Study of Anthocyanidines and their Complexes (PhD in Chemical-Physics)
Arguente
 Laura Estévez Guiance (Doutoramento)
Universidade de Vigo Facultad de Ciencias, Espanha
2009 Interpretación AIM del Efecto Anomérico (PhD in Chemical-Physics)
Arguente
 Antonio Vila Vilariño (Doutoramento)
Universidade de Vigo - Campus Lagoas Marcosende, Espanha
2009 Computational Prediction of Rodent Carcinogenicity and Identification of Structural Alerts in Chemical Carcinogens (PhD in Chemistry)
Orientador
 Aliuska Morales Helguera (Doutoramento)
Universidade do Porto Faculdade de Ciências, Portugal
2008 Estudio Teórico de Reacciones Pericíclicas Catalizadas por Litio y Cicloadiciones Multicomponente Catalizadas por Rodio y Rutenio (PhD in Chemical-Physics)
Vogal
 María de la Merced Campillo (Doutoramento)
Universidade de Santiago de Compostela - Campus Norte, Espanha
2008 Nuevos Análogos Carbonucleosídicos Derivados del Indano com Potencial Actividad Biológica (PhD in Organic Chemistry)
Arguente
 Melvin Manuel Morales Aguilera (Doutoramento)
Universidade de Santiago de Compostela Departamento de Farmacoloxía Farmacia e Tecnoloxía Farmacéutica, Espanha
2007 Estudio Computacional del Estado Excitado de la Reacción C+ + H2O (PhD in Chemical Physics)
Arguente principal
 Adán B.G. Pérez (Doutoramento)
Universidade de Vigo - Campus Lagoas Marcosende, Espanha
2007 Cálculo de Funciones de Fukui condensadas usando QTAIM (PhD in Chemical Physics)
Arguente principal
 Nicolas O. Martínez (Doutoramento)
Universidade de Vigo - Campus Lagoas Marcosende, Espanha
2006 Estudo Teórico de Adsorção de OH em Superfícies de Ouro (MSc in Computational Methods in Science and Engineering)
Orientador
 Ana Cristina Silveira Moura Pessoa (Mestrado)
Universidade do Porto Faculdade de Engenharia, Portugal
2006 Qualidade e Autenticidade de Produtos. Uso da Quimiometria no Estudo Parâmetros Químicos, Reológicos e Sensoriais (PhD in Pharmaceutical Sciences)
Arguente principal
 Manuel Rui Fernandes Azevedo Alves (Doutoramento)
Universidade do Porto Faculdade de Farmácia, Portugal
2006 Estudo do Efeito da Temperatura e a Taxa de Deformação nas Propriedades Mecânicas do Poli(Fluoreto de Vinilideno- Etileno (MSc in Physics)
Arguente principal
 Isabel Maria Pelicano Paulo Fernandes (Mestrado)
Universidade do Minho Centro de Física, Portugal
2005 Ressonância de Fermi na Adsorção em Superfícies Metálicas (MSc in Chemistry)
Orientador
 Ana Sofia Soares Pinto (Mestrado)
Universidade do Porto Faculdade de Ciências, Portugal
2004 Estudos Sobre Superfícies de Energia Potencial e Dinâmica Directa de Reacções Químicas Elementares (PhD in Chemistry)
Arguente principal
 Paulo Eduardo Martins de Castro Neves de Abreu (Doutoramento)
2004 Modelação do Desempenho de Métodos Analíticos Complexos: Metrologia Química (PhD in Chemistry)
Arguente principal
 Ricardo Jorge Neves Bettencourt da Silva (Doutoramento)
Universidade de Lisboa Faculdade de Ciências, Portugal
2001 Study of Electrochemistry Processes in Solution (PhD in Chemistry)
Orientador
 Alfredo Jorge Palace de Carvalho (Doutoramento)
Universidade do Porto Faculdade de Ciências, Portugal
2000 Processos Químicos em Interfaces (PhD in Chemistry)
Arguente principal
 José Richard Baptista Gomes (Doutoramento)
Universidade do Porto Faculdade de Ciências, Portugal
2000 Processos de Transferência Iónica Através da Interface Entre Líquidos Imiscíveis (PhD in Chemistry)
Orientador
 Pedro Manuel Azevedo Alexandrino Fernandes (Doutoramento)
Universidade do Porto Faculdade de Ciências, Portugal

Comissão de avaliação

Descrição da atividade
Tipo de assessoria 		Instituição / Organização Entidade financiadora
2025 - Atual Cross-Reader HORIZON Pathfinder Open
Coordenador
 European Commission, Bélgica
2024/10 - Atual Panel Member of Committee on Novo Nordisk Foundation Challenge Programme 2025 – The NNF grand AI Challenge
Membro
 Novo Nordisk Fonden
2021/09/23 - Atual Vice-chair HORIZON (DN)
Avaliador
 Universidade do Porto Faculdade de Ciências, Portugal European Commission
2021/06/01 - Atual Expert evaluator HORIZON (HORIZON-CL4-2021-RESILIENCE-01, HORIZON-CL5-2022-D3-02-03/-05 , and Pathfinder Open)
Avaliador
 European Commission Reforming and enhancing the European Research and Innovation system, Bélgica European Commission
2021/05/01 - Atual Expert evaluator IDEAS projects - Serbia Science Fund
Avaliador
 Universidade do Porto, Portugal
2021 - 2022 Evaluation committee of H2020-FETOPEN follow-up.
Avaliador
 Universidade do Porto Faculdade de Ciências, Portugal Horizon 2020 European Innovation Council Fast Track to Innovation
2016/01/01 - 2021/12/31 Member (Life Sciences and Chemical Physics) of the Evaluation Panel Severo Ochoa & María Maetzu Programme (Spain)
Avaliador
 MINECO, Espanha MINECO
2016/01/01 - 2020/12/31 Vice-chair Horizon2020 (FETOPEN)
Avaliador
 European Commission
2020/04/01 - 2020/07/29 Expert evaluator Researcher projects - Estonian Research Council
Avaliador
 REQUIMTE LAQV Porto, Portugal Eesti Teadusagentuur
2013 - 2020 Expert evaluator Horizon2020 (NMPs, FETOPEN, multi-ITNs, IIFs)
Avaliador
 European Commission
2017/07/05 - 2019/12/31 Vice-chair Horizon2020 (multi-ITN)
Avaliador
 European Commission
2019 - 2019 Expert evaluator Researcher projects - P. Beron Action (Bulgaria)
Avaliador
 National Science Foundation - Bulgaria, Bulgária National Science Foundation - Bulgaria
2013/01/01 - 2018/12/31 Member of the PE4 panel (Physical and Analytical Chemical Sciences) for ERC Consolidator Grants and Starting Grants
Membro
 European Research Council, Bélgica European Research Council
2018/01/01 - 2018/06/30 Expert evaluator of Research Projects, under the Polish-Lithuania DAINA evaluation programme
Avaliador
 Polish National Science Centre (NCN) and Research Council of Lithuania (RCL), Polónia Polish National Science Centre (NCN) and Research Council of Lithuania (RCL)
2016 - 2016 Evaluator of the Scientific Cooperation Portugal-China call (FCT)
Avaliador
 Fundação para a Ciência e a Tecnologia, I.P., Portugal Fundação para a Ciência e a Tecnologia, I.P.
2003/12/01 - 2013/12/31 Expert evaluator FP6-FP7 (Marie Curie RTNs, EID, IIF, OIF, EIF, NEST, Research Infrastructures)
Avaliador
 European Commission, Bélgica European Commission
2013 - 2013 Evaluator of Auxiliary Researchers call 2013 (Exact Sciences and Engineering plus Health and Life Sciences FCT)
Avaliador
 Fundação para a Ciência e a Tecnologia, I.P., Portugal Fundação para a Ciência e a Tecnologia, I.P.
2012/01/01 - 2012/12/31 Expert evaluator (Programme Chemistry for Medicine, France)
Avaliador
 Fondation pour la Recherche Médicale, França Fondation pour la Recherche Médicale
2011/01/01 - 2011/12/31 Expert evaluator - European project RBUCE-UP (France)
Avaliador
 Université Paris-Sud, França Université Paris-Sud
2009/01/01 - 2009/12/31 Expert evaluator (DIDAKTOR Programme, Cyprus)
Avaliador
 The Research Promotion Foundation , Chipre The Research Promotion Foundation

Consultoria / Parecer

Descrição da atividade Instituição / Organização
2024 - Atual Scientific Advisor of the MultiTargetAI (AI-based R&D solutions) company (Pune, India) MultiTargetAI, Índia
2023 - Atual Member of the Advisory Board of the Project ERA-ARE "A new ERA for Environmental Risk Assessment: Chirality as a tool towards environmentally safe pharmaceuticals" (ERC-2021-STG; 101039270) European Research Council, Bélgica

Universidade do Porto Faculdade de Engenharia, Portugal

Curso / Disciplina lecionado

Disciplina Curso (Tipo) Instituição / Organização
1984/01/01 - Atual At the Department of Chemistry and Biochemistry, I have been teaching >20 different subjects to various academic degrees (e.g.: BSc in Chemistry/Biochemistry, MSc in Chemistry/Astronomy/Nanomaterials Science and Technology, and PhD in Chemistry), ranging from Data Processing to Applied Mathematics and Quantum Mechanics, including Computational Chemistry and Molecular Modelling/Simulation. Universidade do Porto Faculdade de Ciências, Portugal
2023/07/17 - 2023/07/21 Multi-Tasking Machine Learning in Drug and Materials Design - International DeepLearn 2023 Summer School - Spain (Invited) Deep Learning (Postgraduate Certificate) Institute for Research Development, Training and Advice – IRDTA, Bélgica
2019/07/29 - 2019/08/02 Molecular Modeling: Real Applications and New Approaches - International Summer School CMM/ Microfluidic Janus Coating of Nanoparticles - Italy (Invited) Molecular Modeling: Real Applications and New Approaches (Postgraduate Certificate) Center for Advanced Studies Research and Development, Itália
2019/04/15 - 2019/04/19 Computational Chemistry and Computer-Aided Drug Design course / Global Initiative for Academic Networks Programme (GIAN) call, India (Peer-reviewed and Approved) Computational Chemistry and Computer-Aided Drug Design (Postgraduate Certificate) SHRI G.S. Institute of Technology & Science , Índia
2009/06/10 - 2009/06/17 Técnicas de Análise de Dados usando o SPSS - nível 2 (Invited) Plano de Formação de Recursos Humanos da Universidade do Porto (Pós-Graduação) Universidade do Porto, Portugal
2009 - 2009 Estados de Agregación / Molecular Simulations (Invited) European Master in Theoretical Chemistry and Computational Modelling (Master) Universidade de Vigo - Campus de Pontevedra, Espanha
2002/03/01 - 2002/06/30 Aplicações do Método de Monte Carlo em Ciência dos Materiais (Invited) Métodos Computacionais em Ciências e Engenharia (Mestrado) Universidade do Porto Faculdade de Engenharia, Portugal

Entrevista (jornal / revista)

Descrição da atividade Jornal / Forum
2017/06/09 Porto in European project that helps to verify nanomaterials for plastic products (Interview given to Agência Lusa - Diário de Notícias) Diário de Notícias
2017/06/06 In silico design of multi-target inhibitors against breast cancer-related proteins (Invited interview given to Portuguese Association for Cancer Research - ASPIC) Portuguese Association for Cancer Research (ASPIC)

Membro de associação

Nome da associação Tipo de participação
2023 - Atual IUPAC
2018/01/01 - Atual Royal Society of Chemistry Member of the Royal Society of Chemistry
2007/01/01 - Atual American Chemical Society Member of the American Chemical Society
1985/01/01 - Atual Portuguese Society of Chemistry Member of the Portuguese Society of Chemistry

Membro de comissão

Descrição da atividade
Tipo de participação 		Instituição / Organização
1996/08/08 - Atual Member of the Scientific Council of the Department of Chemistry and Biochemistry
Membro
 Universidade do Porto Faculdade de Ciências, Portugal
2013/04/01 - 2016/05/01 Member of the Restricted Committee of the Scientific Council of the Department of Chemistry and Biochemistry (Representative of the Theoretical and Computational BioChemistry Section)
Membro
2011/09/01 - 2012/06/01 Coordinator of the quartet of Professors (Observation classes programme), within the scope of the 'De Par em Par na U.Porto' initiative of the Teaching and Learning Laboratory, with the support of the Rectory of the University of Porto
Coordenador
 Universidade do Porto, Portugal
2002/01/01 - 2006/12/31 Member of the Safety Committee of the Department of Chemistry
Membro
 Universidade do Porto Faculdade de Ciências, Portugal
2000/01/01 - 2000/06/30 Member of the Restricted Committee of the Scientific Council of the Department of Chemistry (Representative of the Theoretical Chemistry Section)
Membro
 Universidade do Porto Faculdade de Ciências, Portugal
1996/01/01 - 1997/12/31 Member of the Biochemistry BSc. Degree Assessment Committee
Membro
 Universidade do Porto Faculdade de Ciências, Portugal

Outro júri / avaliação

Descrição da atividade Instituição / Organização
2023/12/01 - 2024/01/20 Assessment of the Activity Report of 1 Junior Researcher (2023-2024) Universidade NOVA de Lisboa Faculdade de Ciências e Tecnologia, Portugal
2023/12/01 - 2024/01/11 Assessment of the Activity Report of 2 Junior Researchers (2023-2024) Universidade de Lisboa Faculdade de Ciências, Portugal
2022 - 2022 Assessment of the Activity Report of 2 Junior Researchers (2019-2021) Universidade de Lisboa Faculdade de Ciências, Portugal
2021 - 2021 Book Proposal Review - Elsevier – Science & Technology Division
2020 - 2020 Book Proposal Review - Elsevier – Science & Technology Division
2017 - 2017 Book Proposal Review - Elsevier – Science & Technology Division

Processo legal

Descrição da atividade Caso
2024/06/01 - 2024/09/13 Member of the Selection Jury of the international job opening for one Auxiliary Professor of Chemistry (Theoretical Chemistry), Faculty of Sciences, University of Lisbon
2023/01/01 - 2023/10/31 Member of the Selection Jury of the international job opening for one Senior Researcher (Computational Chemistry), LAQV-REQUIMTE
2018/01/01 - 2018/10/31 President of the Selection Jury of the international job opening for four Junior Researchers (Computational Chemistry), REQUIMTE
2005 - 2005 Member of the Selection Jury of the international job opening for one Associate Professor of Chemistry (Chemical Physics), Faculty of Science and Technology, University of Coimbra

Tutoria

Tópico Nome do aluno
2022/09/01 - 2022/11/30 Machine Learning Approaches for Predicting the 3D Printability of Polymers (PhD training) Harbil Bediaga Bañeres
Distinções

Prémio

2024 IACOBUS - Scientific Publications (Galicia-North Portugal Scientific Cooperation ERDF)
European Regional Development Fund, Bélgica
2022 IACOBUS - Scientific Publications (Galicia-North Portugal Scientific Cooperation ERDF)
European Regional Development Fund, Bélgica
2021 Training on Artificial Intelligence, Data Analysis, and GDPR Compliant Research
IBRO Pan-Europe Regional Committee (PERC), Bélgica
2020 Scientist Award Lecture
Vebleo Materials Science, Engineering and Technology, Estados Unidos
2017 IAAM Medal
International Association of Advanced Materials, Suécia
2014 PAPRE Award winner
Instituto Politécnico do Porto, Portugal
2010 BEST AESTHETIC SURGERY COMMUNICATION
Sociedade Portuguesa de Cirurgia Plástica Reconstrutiva e Estética, Portugal
2010 BEST AESTHETIC SURGERY COMMUNICATION
Sociedade Portuguesa de Cirurgia Plástica Reconstrutiva e Estética, Portugal

Outra distinção

2021 Highly cited articles 2021 (Article among the most cited articles in Biosens. Bioelectron.)
Elsevier BV, Países Baixos
2017 Top cited articles 2017 (Article among the most cited articles in ACS Comb. Sci.)
American Chemical Society, Estados Unidos
2016 Sabbatical Scholarship (Technical University of Munich, Germany)
Fundação para a Ciência e Tecnologia, I.P., Portugal
2015 Highly cited articles 2015 (Article among the most cited articles in Eur. J. Med. Chem.)
Elsevier BV, Países Baixos
2014 Scientific acknowledgment (Article among the top 10% of the most cited articles in Mol. Biosystem.)
Royal Society of Chemistry, Reino Unido
2009 Sabbatical Scholarship (University of Vigo, Spain)
Fundação para a Ciência e Tecnologia, I.P., Portugal
2008 Calouste Gulbenkian Foundation short-term scholarship
Fundação Calouste Gulbenkian, Portugal
2006 Calouste Gulbenkian Foundation short-term scholarship
Fundação Calouste Gulbenkian, Portugal
2003 Calouste Gulbenkian Foundation short-term scholarship
Fundação Calouste Gulbenkian, Portugal
2002 Sabbatical Scholarship (University of Santiago de Compostela, Spain)
Fundação para a Ciência e Tecnologia, I.P., Portugal