Maria Natália Dias Soeiro Cordeiro (F615-6969-9072)

Curriculum Vitae

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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Identification

Personal identification

Full name: Maria Natália Dias Soeiro Cordeiro

Citation names

Cordeiro, M. Natalia D. S.

Author identifiers

Ciência ID: F615-6969-9072
ORCID iD: 0000-0003-3375-8670
Researcher Id: A-7413-2012
Scopus Author Id: 56375687800

Knowledge fields

Exact Sciences - Chemical Sciences - Physical Chemistry

Languages

Language	Speaking	Reading	Writing	Listening
French	Intermediate (B1)	Advanced (C1)	Intermediate (B1)	Intermediate (B1)
Spanish; Castilian	Intermediate (B1)	Advanced (C1)	Advanced (C1)	Advanced (C1)
English	Intermediate (B1)	Advanced (C1)	Intermediate (B1)	Advanced (C1)
Italian	Intermediate (B1)	Intermediate (B1)	Beginner (A1)	Intermediate (B1)
Portuguese (Mother tongue)
Russian	Beginner (A1)	Beginner (A1)	Beginner (A1)	Beginner (A1)

Education

	Degree	Classification
2010 - 2010 Concluded	Habilitation in Chemistry (Título de Agregado) Universidade do Porto Faculdade de Ciências, Portugal "Lesson: Computer Simulation of Chemistry Problems" (THESIS/DISSERTATION)	Approved by unanimity
2006/02/01 Concluded	PhD in Chemistry (Título de especialista) Universidade de Vigo, Spain
1995 - 1996 Concluded	PhD in Theoretical Chemistry (Doutoramento) Major in Theoretical Chemistry Universidade do Porto Faculdade de Ciências, Portugal "A Monte Carlo Study of the Hydration of Cu(I) and Cu(II) Ions" (THESIS/DISSERTATION)	Honor and Distinction

Affiliation

Science

	Category Host institution	Employer
2024/01/13 - 2024/03/09	Visiting Researcher (Research)	Indian Institute of Technology Kanpur Department of Chemical Engineering, India
	Indian Institute of Technology Kanpur Department of Chemical Engineering, India
2016/09/21 - 2017/06/21	Invited Principal Investigator (Research)	Technische Universität München Fakultät für Chemie, Germany
	Technische Universität München Fakultät für Chemie, Germany
2009/09/01 - 2010/09/01	Invited Principal Investigator (Research)	Universidade de Vigo Facultad de Ciencias, Spain
	Universidade de Vigo Facultad de Ciencias, Spain
2008 - 2008	Visiting Researcher (Research)	Eötvös Loránd Tudományegyetem Kémiai Intézet, Hungary
	Eötvös Loránd Tudományegyetem Kémiai Intézet, Hungary
2007 - 2007	Visiting Researcher (Research)	The University of Edinburgh Institute for Materials and Processes, United Kingdom
	The University of Edinburgh Institute for Materials and Processes, United Kingdom
2002/09/01 - 2003/09/01	Invited Principal Investigator (Research)	Universidade de Santiago de Compostela Facultade de Química, Spain
	Universidade de Santiago de Compostela Facultade de Química, Spain
1990/01/01 - 1991/12/31	Research Trainee (Research)	Università degli Studi di Pisa, Italy

1987/09/01 - 1989/12/31	Research Trainee (Research)	Universitat Autònoma de Barcelona, Spain

Teaching in Higher Education

	Category Host institution	Employer
2003/06/15 - Current	Associate Professor (University Teacher)	Universidade do Porto Faculdade de Ciências, Portugal
	Universidade do Porto Faculdade de Ciências, Portugal
1996/03/06 - 2003/07/01	Assistant Professor (University Teacher)	Universidade do Porto Faculdade de Ciências, Portugal
	Universidade do Porto Faculdade de Ciências, Portugal

Others

	Category Host institution	Employer
2022 - Current	Member of Editorial Board of Molecular Diversity	Springer Nature Switzerland AG Basel, Switzerland

2019 - Current	Editorial Board Member of International Journal of Molecular Sciences	Multidisciplinary Digital Publishing Institute AG, Switzerland

2018 - Current	Editorial Board Member of Molecules	Multidisciplinary Digital Publishing Institute AG, Switzerland

2015 - Current	Editorial Board Member of International Journal of Quantitative Structure-Property Relationships	IGI Global, United States

2012 - Current	Editorial Board Member of Journal of Chemistry	Hindawi Publishing Corp New York Office, United States

Projects

Contract

	Designation	Funders
2022/01/01 - Current	Paper-based molecularly imprinted polymer devices for the analysis of pharmaceuticals PTDC/QUI-QAN/3899/2021 Researcher REQUIMTE LAQV Porto, Portugal Universidad de Oviedo, Spain	Fundação para a Ciência e a Tecnologia Ongoing
2018 - 2022/12/31	REActivity Learning Machines PTDC/QUI-QIN/30649/2017 PTDC/QUI-QIN/30649/2017 Principal investigator 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 Researcher REQUIMTE LAQV Porto, Portugal	Fundação para a Ciência e a Tecnologia Concluded
2019/01/01 - 2020/12/31	LAQV-REQUIMTE (Associated Laboratory for Green Chemistry - Clean Technologies and Processes) UIDP/50006/2020 Researcher REQUIMTE LAQV Porto, Portugal	Fundação para a Ciência e a Tecnologia Ongoing
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 Concluded
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 Concluded
2016/06 - 2019/05	NanoDesk Nº1953/D48C16 Principal investigator Universidade do Porto Faculdade de Ciências, Portugal Instituto Tecnológico del Embalaje Transporte y Logistica, Spain Universitat Rovira i Virgili, Spain Instituto Valenciano de Seguridad y Salud en el Trabajo, Spain International Iberian Nanotechnology Laboratory, Portugal Centre d’Élaboration de Matériaux et d’Etudes Structurales - CNRS, France	European Commission Concluded
2018/09/01 - 2019/04/30	Computational Chemistry and Computer-Aided Drug Design IIT/GIAN/S-19/1814 Principal investigator Universidade do Porto Faculdade de Ciências, Portugal Shri Guru Sandipani Institute of Technology and Science, India	Global Initiative of Academic Networks (GIAN) Concluded
2016/03/01 - 2019	FOODnanoHEALTH NORTE-01-0145-FEDER-000011 Researcher Universidade do Porto Instituto de Ciências e Tecnologias Agrárias e Agro-Alimentares, Portugal	Fundação para a Ciência e a Tecnologia Concluded
2015/01/01 - 2018/12/31	UnIdade Ciências Biomoleculares Aplicadas 68341 Researcher 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 Principal investigator Universidade do Porto Departamento de Química e Bioquímica, Portugal Indian Institute of Technology Kanpur, India	Fundação para a Ciência e a Tecnologia Department of Science and Technology Concluded
2012/02 - 2015/01	CODECAT: COmputational DEsign of new CATalysts for the water gas shift reaction Provided by PTCRIS: 117439 117439 Principal investigator REQUIMTE LAQV Porto, Portugal Universidade de Aveiro CICECO, Portugal	Fundação para a Ciência e a Tecnologia, I.P. Concluded
2013 - 2015	Nanochemistry NORTE-07-0124-FEDER-000067 Researcher REQUIMTE LAQV Porto, Portugal	Fundação para a Ciência e a Tecnologia Concluded
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 Principal investigator Universidade do Porto Faculdade de Ciências, Portugal International Laser Center, Slovakia	Fundação para a Ciência e a Tecnologia Department of International Cooperation in Science and Technology \| Division of Science and Technology Concluded
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 Concluded
2011/01 - 2013/12	Computational approach to functionalized gold surfaces and nanoparticles 112241 Provided by PTCRIS: 112241 Principal investigator 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 Researcher	Fundação para a Ciência e a Tecnologia Concluded
2010/03 - 2013/03	Equilibrium, structure and dynamics of liquid-liquid interfaces involving ionic liquids 104195 Provided by PTCRIS: 104195 Principal investigator 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 Concluded
2008/01 - 2011/07	Fabrication of ordered mesoporous carbon networks for catalysts support Provided by PTCRIS: 65718 65718 Researcher	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 Concluded
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 Researcher	Fundação para a Ciência e a Tecnologia Concluded
2006 - 2008	High-performance parallel computer facility for computational chemistry at the Associated Laboratory REQUIMTE REEQ/1236/QUI/2006 REEQ/1236/QUI/2006 Researcher REQUIMTE LAQV Porto, Portugal	Fundação para a Ciência e a Tecnologia
2002 - 2005	Electrocatalytic Reactivity of Gold Chiral Surfaces POCTI/QUI/41704/2001 Principal investigator 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 Concluded
2001 - 2004	Experimental and Theoretical Studies on Model and Supported Catalysts: Catalytic Systems with Industrial and Environmental Relevance POCTI/ QUI/33765/99 Researcher	Fundação para a Ciência e a Tecnologia Concluded
1997 - 2000	Molecular Control of Chemical Reactivity on Nanostructured Materials: Applications in Catalysis PRAXIS/3/3.1/MA/1780/95 Researcher	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 Researcher	Fundação para a Ciência e a Tecnologia, I.P.
1996 - 1999	Electrochemistry at Liquid Membranes: Fundamental Aspects PRAXIS/2/2.1/QUI/474/94 Other	Fundação para a Ciência e Tecnologia, I.P. Concluded

Outputs

Publications

Book	Cordeiro, M. Natalia D. S.; Magalhães, A. L.. Introdução à Estatística: Uma Perspectiva Química. Porto, Portugal: LIDEL- Edições Técnicas Lda. 2004. Published
Book chapter	Voroshylova, Iuliia V.; Ferreira, Elisabete S.C.; Cordeiro, M. Natalia D. S.. Corresponding author: Ferreira, Elisabete S.C.. "Electrical double layer in ionic liquids and deep eutectic solvents". In Encyclopedia of Solid-Liquid Interfaces, edited by Klaus Wandelt, 29-39. Elsevier, 2024. Published • 10.1016/b978-0-323-85669-0.00028-3 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 Amit Kumar Halder; Cordeiro, M. Natalia D. S.. "Chemometric Modeling of Daphnia Toxicity". In Chemometrics and Cheminformatics in Aquatic Toxicology, edited by Kunal Roy, 293-317. New York, United States: John Wiley & Sons, Inc., 2022. Published • 10.1002/9781119681397.ch15 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, edited by Kunal Roy, 167-179. New York, United States: John Wiley & Sons, Inc., 2022. Published • https://doi.org/10.1002/9781119681397.ch9 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. Published • 10.4018/978-1-7998-3479-3.ch126 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, edited by Aswathy Joseph; Suresh Mathew, 105-157. Elsevier, 2021. Published • 10.1016/b978-0-12-820280-7.00013-9 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, edited by Roy, Kunal, 195-213. Springer US, 2020. Published 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, edited by Roy, Kunal, 97-109. Springer US, 2020. Published • 10.1007/978-1-0716-0150-1_5 Concu, R; Cordeiro, MNDS. "On the relevance of feature selection algorithms while developing non-linear QSARs". edited by Roy, Kunal. Springer US, 2020. Published • 10.1007/978-1-0716-0150-1_8 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. Published • 10.1039/9781839160882-00241 Moura, Ana S.; João Seixas; Cordeiro, M. Natalia D. S.; JoãoBarreiros. Corresponding author: Moura, Ana S.. "Educational Superavit: Human Rights versus Education Policies". In PATHOLOGIES AND DYSFUNCTIONS OF DEMOCRACY IN THE MEDIA CONTEXT. Portugal, 2020. 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. Published • 10.1007/7653_2018_14 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. Published • 10.1016/b978-0-12-409547-2.13164-6 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. Published • 10.1007/978-3-030-01045-4_13 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, edited by Roy, Kunal, 61-106. Springer US, 2018. Published • 10.1007/978-1-4939-7404-7_3 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 Concu, R.; González-Díaz, H.; Cordeiro, M.N.D.S.. "Machine Learning Approach to Predict Enzyme Subclasses". In Multi-Scale Approaches in Drug Discovery, edited by Speck-Planche, A., 37-53. Elsevier, 2017. 10.1016/b978-0-08-101129-4.00002-3 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. Published 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, edited by Roy, Kunal, 506-534. IGI Global, 2015. Published • 10.4018/978-1-4666-8136-1.ch013 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, edited by Cartwright, H., 45-61. Springer, 2015. Published • 10.1007/978-1-4939-2239-0_4 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, edited by Haggerty, Samantha, 71-94. Nova Science Publishers, 2014. Published 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, edited by Morin, Joseph; Pellet, Jean Marie, 1-58. Nova Science Pub Inc, 2013. Published 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. Published • 10.2174/978160805379711201010119 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, edited by Khan, Mahmud Tareq Hassan, 194-241. BENTHAM SCIENCE PUBLISHERS, 2012. Published • 10.2174/978160805379711201010194 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. Published • 10.2174/978160805379711201010003
Conference abstract	Iuliia V. Voroshylova; Ers, Heigo; Ivani¿t¿ev, Vladislav B.; Cordeiro, M. Natalia D. S.. Corresponding author: Iuliia V. Voroshylova. "Molecular dynamics simulation of surface charge screening in Ionic liquids mixtures: competition of ions". Paper presented in ILMAT2023 \| 7th International Conference on Ionic Liquid-Based Materials - 21st - 24th November 2023, Porto, 2023. Published 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.". Paper presented in The 3rd edition of the Sensors Technologies International conference - Sensors 2023, Albufeira, 2023. Published Andreia da Palma Fonseca; Figueiredo, Nádia; Iuliia V. Voroshylova; Cordeiro, M. Natalia D. S.. Corresponding author: Cordeiro, M. Natalia D. S.. "Greenhouse gases solubility by magnetic ionic liquids: MD simulation study". Paper presented in 8th Portuguese Young Chemists Meeting, 8PyCheM, Vila Real, 2023. Published Andreia da Palma Fonseca; Iuliia V. Voroshylova; Cordeiro, M. Natalia D. S.. Corresponding author: Cordeiro, M. Natalia D. S.. "Computational study of ionic liquids with metal-based anions for gas separation/absorption". Paper presented in XV Seminário Científico do Mestrado em Química, Porto, 2023. Published Andeia da Palma Fonseca; Figueiredo, Nádia; Iuliia V. Voroshylova; Cordeiro, M. Natalia D. S.. Corresponding author: Cordeiro, M. Natalia D. S.. "Atomistic MD simulations of adsorption of greenhouse gases in magnetic ionic liquids". Paper presented in Investigação Jovem da U.Porto, IJUP-2023, 16ª edição, Porto, 2023. Published Iuliia V. Voroshylova; Ers, Heigo; Borja Docampo-Álvarez; Piret Pikma; Vladislav B. Ivani¿t¿ev; Cordeiro, M. Natalia D. S.. Corresponding author: Cordeiro, M. Natalia D. S.. "Interface between BmimPF6 ionic liquid and gold metal surface from MD simulations perspective". Paper presented in XXVI Encontro galego-português de química, Santiago de Compostela, 2022. Published 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". Paper presented in 5TH INTERNATIONAL CONFERENCE ON GREEN CHEMISTRY AND SUSTAINABLE ENGINEERING (GreenCHEM-22), Rome, 2022. Published Elisabete S. C. Ferreira; Iuliia V. Voroshylova; Figueiredo, Nádia; Cordeiro, M. Natalia D. S.. "Alcohol-based Ionic Liquid Analogues: A Molecular Dynamics Study". Paper presented in 5th International Conference on Green Chemistry and Sustainable Engineering (GreenChem-22), Rome, 2022. Published Alex Himmel; Iuliia V. Voroshylova; Cordeiro, M. Natalia D. S.. "SISEs for safe and high-energy batteries". Paper presented in XIV Seminário Científico do Mestrado em Química, Porto, 2022. Published 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". Paper presented in 5th European Conference on Green and Sustainable Chemistry - Virtual Conference, Thessaloniki, 2021. Published 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. Published 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". Paper presented in Third joint Italian-German Purine Club meeting: “Purinergic receptors: new frontiers for novel therapies”, Camerino, 2010. Published 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". Paper presented in 220th ACS National Meeting, Washington DC, 2000. Published
Conference paper	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. Published • 10.4995/head20.2020.11156 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 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.
Conference poster	Silva-Santos, Edgar; Teixeira, Filipe; Cordeiro, M. Natalia D. S.. Corresponding author: Silva-Santos, Edgar. "A computer vision approach in identifying foam consoilidation". Paper presented in XXVI Encontro Galaico-Português de Química, 2022. José Ferraz-Caetano; Cordeiro, M. Natalia D. S.. "Design and Deployment of Data Science Frameworks for Machine Learning Algorithms to Predict Molar Entropies". Paper presented in 8thEuChemS Chemistry Congress (ECC8), 2022. 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". Paper presented in 5th EuChemS Conference on Green and Sustainable Chemistry, 2021. 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". Paper presented in 72nd Annual Meeting of International Society of Electrochemistry, 2021. Teixeira, Filipe; Joaquín M. Santelices; Cordeiro, M. Natalia D. S.. "Tandem Random Forests - Monte Carlo optimization of Nitro-arene catalytic reduction". Paper presented in Chemical Science Symposium 2020, 2020. 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". Paper presented in 71st Annual Meeting of the International Society of Electrochemistry ¿ BelgradeOnline, 2020. 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". Paper presented in 71st Annual Meeting of the International Society of Electrochemistry ¿ BelgradeOnline, 2020.
Edited book	Cordeiro, M. Natalia D. S.; Moura, Ana S.; Reis, P.. Handbook of Research on Determining the Reliability of Online Assessment and Distance Learning. Pennsylvania, United States: IGI Global. 2021. Published • 10.4018/978-1-7998-4769-4 • Editor
Journal article	Müllerová, Simona; Malcek, Michal; Bucinsky, Lukas; Cordeiro, Maria Natália Dias Soeiro. Corresponding author: 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 Ferreira, Elisabete S.C.; Voroshylova, Iuliia V.; Cordeiro, M.Natália D.S.. Corresponding author: 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 Cordeiro, M. Natalia D. S.; Figueiredo, Nádia; Iuliia V. Voroshylova; Ferreira, Elisabete S.C.; Marques, Jorge M. C. . Corresponding author: 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. In press • https://doi.org/10.1021/acs.chemrev.3c00678 Mondal, Ismail; Halder, Amit Kumar; Pattanayak, Nirupam; Mandal, Sudip Kumar; Cordeiro, M. Natalia D. S.. Corresponding author: 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 Fajín, José L.C.; Cordeiro, M. Natália D.S.. Corresponding author: 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 Ferraz-Caetano, José; Teixeira, Filipe; Cordeiro, M. Natalia D. S.. Corresponding author: 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. In press • 10.1039/d3nj05784d 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 Malaspina, Thaciana; Voroshylova, Iuliia V.; Cordeiro, M. Natália D.S.; Fileti, Eudes Eterno. Corresponding author: 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 Kleandrova, Valeria V; DS Cordeiro, Maria Natália; Speck-Planche, Alejandro. Corresponding author: 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 Sar, Shuvam; Mitra, Soumya; Panda, Parthasarathi; Mandal, Subhash C.; Ghosh, Nilanjan; Halder, Amit Kumar; Cordeiro, Maria Natalia D. S.. Corresponding author: 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 Ferraz-Caetano, José; Teixeira, Filipe; Cordeiro, M. Natália D. S.. Corresponding author: 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 Ferraz-Caetano, José; Teixeira, Filipe; Cordeiro, Maria Natália Dias Soeiro. Corresponding author: 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 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 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 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 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 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 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 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 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 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 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 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 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 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. Published • 10.1016/j.jcou.2022.101926 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 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 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 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. Published • 10.1039/d1cp03928h Ghosh, A; Panda, P; Halder, AK; Cordeiro, MNDS; Ghosh, Abhishek; Panda, Parthasarathi; Halder, Amit Kumar; Cordeiro, Maria Natalia D. S.. Corresponding author: 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 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 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 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 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 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 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 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 González-Veloso, Iván; Figueiredo, Nádia M.; Cordeiro, M. Natalia D. S.. Corresponding author: 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. Open access • Published • 10.3390/molecules26185526 Giri, Amal Kanta; Cordeiro, M. Natália D.S.. Corresponding author: 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 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 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 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 Fajín, José L.C.; Cordeiro, M. Natália D.S.. Corresponding author: 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 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 González-Durruthy, Michael; Rial, Ramón; Cordeiro, M. Natália D.S.; Liu, Zhen; Ruso, Juan M.. Corresponding author: 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 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 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 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 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 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 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 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 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 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. Corresponding author: 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 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 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 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 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 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 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 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 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 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. Published • 10.3390/molecules25051165 Ferreira, Elisabete S.C.; Voroshylova, Iuliia V.; Figueiredo, Nádia M.; Pereira, Carlos M.; Cordeiro, M. Natália D.S.. Corresponding author: 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 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 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 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 Figueiredo, Nádia M.; Voroshylova, Iuliia V.; Koverga, Volodymyr A.; Ferreira, Elisabete S.C.; Cordeiro, M. Natália D.S.. Corresponding author: 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. Published • 10.1016/j.molliq.2019.111538 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 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 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 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 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 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 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 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 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. 10.1021/acs.jproteome.8b00949 González-Durruthy, M.; Scanavachi, G.; Rial, R.; Liu, Z.; Cordeiro, M.N.D.S.; Itri, R.; Ruso, J.M.. "Structural and energetic evolution of fibrinogen toward to the betablocker interactions". International Journal of Biological Macromolecules 137 (2019): 405-419. http://www.scopus.com/inward/record.url?eid=2-s2.0-85068354894&partnerID=MN8TOARS. 10.1016/j.ijbiomac.2019.06.229 Giri, A.K.; Teixeira, F.; Cordeiro, M.N.D.S.. "Salt separation from water using graphene oxide nanochannels: A molecular dynamics simulation study". Desalination (2019): 1-14. http://www.scopus.com/inward/record.url?eid=2-s2.0-85062614385&partnerID=MN8TOARS. 10.1016/j.desal.2019.02.014 Teixeira, F.; Cordeiro, M.N.D.S.. "Improving Vibrational Mode Interpretation Using Bayesian Regression". Journal of Chemical Theory and Computation 15 1 (2019): 456-470. http://www.scopus.com/inward/record.url?eid=2-s2.0-85059395606&partnerID=MN8TOARS. 10.1021/acs.jctc.8b00439 González-Durruthy, M.; Manske Nunes, S.; Ventura-Lima, J.; Gelesky, M.A.; González-Díaz, H.; Monserrat, J.M.; Concu, R.; Cordeiro, M.N.D.S.. "MitoTarget Modeling Using ANN-Classification Models Based on Fractal SEM Nano-Descriptors: Carbon Nanotubes as Mitochondrial F0F1-ATPase Inhibitors". Journal of Chemical Information and Modeling 59 1 (2019): 86-97. http://www.scopus.com/inward/record.url?eid=2-s2.0-85058096852&partnerID=MN8TOARS. 10.1021/acs.jcim.8b00631 Koverga, V.A.; Voroshylova, I.V.; Smortsova, Y.; Miannay, F.-A.; Cordeiro, M.N.D.S.; Idrissi, A.; Kalugin, O.N.. "Local structure and hydrogen bonding in liquid ¿-butyrolactone and propylene carbonate: A molecular dynamics simulation". Journal of Molecular Liquids 287 (2019): http://www.scopus.com/inward/record.url?eid=2-s2.0-85065918336&partnerID=MN8TOARS. 10.1016/j.molliq.2019.110912 González-Durruthy, M.; Monserrat, J.M.; Viera De Oliveira, P.; Fagan, S.B.; Werhli, A.V.; Machado, K.; Melo, A.; et al. "Computational MitoTarget Scanning Based on Topological Vacancies of Single-Walled Carbon Nanotubes with the Human Mitochondrial Voltage-Dependent Anion Channel (hVDAC1)". Chemical Research in Toxicology 32 4 (2019): 566-577. http://www.scopus.com/inward/record.url?eid=2-s2.0-85064445169&partnerID=MN8TOARS. 10.1021/acs.chemrestox.8b00266 Ambure, P.; Halder, A.K.; González Díaz, H.; Cordeiro, M.N.D.S.. "QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models". Journal of Chemical Information and Modeling 59 6 (2019): 2538-2544. http://www.scopus.com/inward/record.url?eid=2-s2.0-85066410345&partnerID=MN8TOARS. 10.1021/acs.jcim.9b00295 Koverga, VA; Smortsova, Y; Miannay, FA; Kalugin, ON; Takamuku, T; Jedlovszky, P; Marekha, B; Cordeiro, MNDS; Idrissi, A. "Distance Angle Descriptors of the Interionic and Ion-Solvent Interactions in Imidazolium-Based Ionic Liquid Mixtures with Aprotic Solvents: A Molecular Dynamics Simulation Study". JOURNAL OF PHYSICAL CHEMISTRY B (2019): 10.1021/acs.jpcb.9b03838 Yisel Caballero Alfonso, AY; Cruz Monteagudo, M; Tejera, E; Benfenati, E; Borges, F; Cordeiro, MNDS; Armijos Jaramillo, V; Perez Castillo, Y. "Ensemble-Based Modeling of Chemical Compounds with Antimalarial Activity". CURRENT TOPICS IN MEDICINAL CHEMISTRY (2019): 10.2174/1568026619666190510100313 Malcek, M.; Cordeiro, M.N.D.S.. "A DFT and QTAIM study of the adsorption of organic molecules over the copper-doped coronene and circumcoronene". Physica E: Low-Dimensional Systems and Nanostructures 95 (2018): 59-70. http://www.scopus.com/inward/record.url?eid=2-s2.0-85029377663&partnerID=MN8TOARS. 10.1016/j.physe.2017.09.004 Voroshylova, I.V.; Ferreira, E.S.C.; Malcek, M.; Costa, R.; Pereira, C.M.; Cordeiro, M.N.D.S.. "Influence of the anion on the properties of ionic liquid mixtures: A molecular dynamics study". Physical Chemistry Chemical Physics 20 21 (2018): 14899-14918. http://www.scopus.com/inward/record.url?eid=2-s2.0-85048005993&partnerID=MN8TOARS. 10.1039/c8cp01541d Perez-Castillo, Y.; Sánchez-Rodríguez, A.; Tejera, E.; Cruz-Monteagudo, M.; Borges, F.; D S Cordeiro, M.N.; Le-Thi-Thu, H.; Pham-The, H.. "A desirability-based multi objective approach for the virtual screening discovery of broad-spectrum anti-gastric cancer agents". PLoS ONE 13 2 (2018): http://www.scopus.com/inward/record.url?eid=2-s2.0-85041964373&partnerID=MN8TOARS. 10.1371/journal.pone.0192176 Lemos, A.; Melo, R.; Preto, A.J.; Almeida, J.G.; Moreira, I.S.; Cordeiro, M.N.D.S.. "In silico studies targeting G-protein coupled receptors for drug research against Parkinson’s disease". Current Neuropharmacology 16 6 (2018): 786-848. http://www.scopus.com/inward/record.url?eid=2-s2.0-85052540247&partnerID=MN8TOARS. 10.2174/1570159X16666180308161642 Halder, A.K.; Moura, A.S.; Cordeiro, M.N.D.S.. "QSAR modelling: a therapeutic patent review 2010-present". Expert Opinion on Therapeutic Patents 28 6 (2018): 467-476. http://www.scopus.com/inward/record.url?eid=2-s2.0-85048002411&partnerID=MN8TOARS. 10.1080/13543776.2018.1475560 Malcek, M.; Bucinský, L.; Teixeira, F.; Cordeiro, M.N.D.S.. "Detection of simple inorganic and organic molecules over Cu-decorated circumcoronene: A combined DFT and QTAIM study". Physical Chemistry Chemical Physics 20 23 (2018): 16021-16032. http://www.scopus.com/inward/record.url?eid=2-s2.0-85048529040&partnerID=MN8TOARS. 10.1039/c8cp02035c Giri, A.K.; Teixeira, F.; Cordeiro, M.N.D.S.. "Structure and kinetics of water in highly confined conditions: A molecular dynamics simulation study". Journal of Molecular Liquids 268 (2018): 625-636. http://www.scopus.com/inward/record.url?eid=2-s2.0-85050463407&partnerID=MN8TOARS. 10.1016/j.molliq.2018.07.083 Costa, R.; Voroshylova, I.V.; Cordeiro, M.N.D.S.; Pereira, C.M.; Silva, A.F.. "Enhancement of differential double layer capacitance and charge accumulation by tuning the composition of ionic liquids mixtures". Electrochimica Acta 261 (2018): 214-220. http://www.scopus.com/inward/record.url?eid=2-s2.0-85039424279&partnerID=MN8TOARS. 10.1016/j.electacta.2017.12.134 Concu, R.; Cordeiro, M.N.D.S.. "Cetuximab and the Head and Neck Squamous Cell Cancer". Current topics in medicinal chemistry 18 3 (2018): 192-198. http://www.scopus.com/inward/record.url?eid=2-s2.0-85047740472&partnerID=MN8TOARS. 10.2174/1568026618666180112162412 Ferro-Costas, D.; Cordeiro, M.N.D.S.; Truhlar, D.G.; Fernández-Ramos, A.. "Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules". Computer Physics Communications 232 (2018): 190-205. http://www.scopus.com/inward/record.url?eid=2-s2.0-85048858762&partnerID=MN8TOARS. 10.1016/j.cpc.2018.05.025 Luan, F.; Wang, T.; Tang, L.; Zhang, S.; Natália Dias Soeiro Cordeiro, M.. "Estimation of the toxicity of different substituted aromatic compounds to the aquatic ciliate tetrahymena pyriformis by QSAR approach". Molecules 23 5 (2018): http://www.scopus.com/inward/record.url?eid=2-s2.0-85046074185&partnerID=MN8TOARS. 10.3390/molecules23051002 Ruzanov, A.; Lembinen, M.; Jakovits, P.; Srirama, S.N.; Voroshylova, I.V.; Cordeiro, M.N.D.S.; Pereira, C.M.; Rossmeisl, J.; Ivaništšev, V.B.. "On the thickness of the double layer in ionic liquids". Physical Chemistry Chemical Physics 20 15 (2018): 10275-10285. http://www.scopus.com/inward/record.url?eid=2-s2.0-85045849666&partnerID=MN8TOARS. 10.1039/c7cp07939g Wang, T.; Tang, L.; Luan, F.; Cordeiro, M.N.D.S.. "Prediction of the toxicity of binary mixtures by qsar approach using the hypothetical descriptors". International Journal of Molecular Sciences 19 11 (2018): http://www.scopus.com/inward/record.url?eid=2-s2.0-85055915249&partnerID=MN8TOARS. 10.3390/ijms19113423 Teixeira, F.; Melo, A.; Cordeiro, M.N.D.S.. "Exploring rare chemical phenomena using fractional nuclear charges: The cis-effect in N2F2". International Journal of Quantum Chemistry 118 17 (2018): http://www.scopus.com/inward/record.url?eid=2-s2.0-85047441128&partnerID=MN8TOARS. 10.1002/qua.25662 Concu, R.; Cordeiro, M.N.D.S.. "Looking for new inhibitors for the epidermal growth factor receptor". Current Topics in Medicinal Chemistry 18 3 (2018): 219-232. http://www.scopus.com/inward/record.url?eid=2-s2.0-85047753178&partnerID=MN8TOARS. 10.2174/1568026618666180329123023 Luan, F.; Tang, L.; Zhang, L.; Zhang, S.; Monteagudo, M.C.; Cordeiro, M.N.D.S.. "A further development of the QNAR model to predict the cellular uptake of nanoparticles by pancreatic cancer cells". Food and Chemical Toxicology 112 (2018): 571-580. http://www.scopus.com/inward/record.url?eid=2-s2.0-85017509384&partnerID=MN8TOARS. 10.1016/j.fct.2017.04.010 Ardito, F.; Muzio, L.; Soeiro Cordeiro, M.N.D.; Concu, R.; Cordeiro, M. Natalia D. S.. "Editorial: Head and Neck Cancer: Recent Findings and New Targets". Current topics in medicinal chemistry 18 3 (2018): 173-173. http://www.scopus.com/inward/record.url?eid=2-s2.0-85049398202&partnerID=MN8TOARS. Published • 10.2174/156802661803180514122453 Ferreira, R.J.; Bonito, C.A.; Cordeiro, M.N.D.S.; Ferreira, M.-J.U.; Dos Santos, D.J.V.A.. "Structure-function relationships in ABCG2: Insights from molecular dynamics simulations and molecular docking studies". Scientific Reports 7 1 (2017): http://www.scopus.com/inward/record.url?eid=2-s2.0-85034244902&partnerID=MN8TOARS. 10.1038/s41598-017-15452-z Ferreira, E.S.C.; Voroshylova, I.V.; Koverga, V.A.; Pereira, C.M.; Cordeiro, M.N.D.S.. "New Force Field Model for Propylene Glycol: Insight to Local Structure and Dynamics". Journal of Physical Chemistry B 121 48 (2017): 10906-10921. http://www.scopus.com/inward/record.url?eid=2-s2.0-85037748152&partnerID=MN8TOARS. 10.1021/acs.jpcb.7b08251 Speck-Planche, A.; Natalia Dias Soeiro Cordeiro, M.. "Speeding up early drug discovery in antiviral research: A fragment-based in silico approach for the design of virtual anti-hepatitis C leads". ACS Combinatorial Science 19 8 (2017): 501-512. http://www.scopus.com/inward/record.url?eid=2-s2.0-85028993709&partnerID=MN8TOARS. 10.1021/acscombsci.7b00039 Perez-Castillo, Y.; Helguera, A.M.; Cordeiro, M.N.D.S.; Tejera, E.; Paz-Y-Miño, C.; Sánchez-Rodríguez, A.; Borges, F.; et al. "Fusing docking scoring functions improves the virtual screening performance for discovering Parkinson’s disease dual target ligands". 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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 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. 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 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 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. 10.1016/0167-7322(94)00747-0 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. 10.1016/0301-0104(93)85010-6 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. 10.1002/jcc.540140602 Natália, M.; Cordeiro, D.S.; Cammi, R.; Gomes, J.A.N.F.; Tomasi, J.. "Analysis of the interaction energy in the Cu⁺-H2O and Cl^--H2O systems, with CP corrections to the BSSE of the separate terms, and MC simulations of the aqueous systems with and without CP corrections". Theoretica Chimica Acta 82 3-4 (1992): 165-187. http://www.scopus.com/inward/record.url?eid=2-s2.0-0043067723&partnerID=MN8TOARS. 10.1007/BF01113250 Cabral, B.J.C.; Natalia, M.; Cordeiro, D.S.; Da Gama, M.M.T.. "The structure of molten CsAu: Ab initio and Monte Carlo study". Journal of Physics: Condensed Matter 3 29 (1991): 5615-5620. http://www.scopus.com/inward/record.url?eid=2-s2.0-36149028885&partnerID=MN8TOARS. 10.1088/0953-8984/3/29/014 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. 10.1016/0301-0104(90)87071-I 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. 10.1039/F29888400693
Journal issue	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. Published • Editor 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. Published • 10.2174/1389557515666150219121119 • Coeditor 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. Coeditor 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. Coeditor 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. Published • Coeditor 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. Published • Invited editor 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. Published • 10.2174/1568026611212240001 • Invited editor

Other

Other output

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

Activities

Oral presentation

	Presentation title	Event name Host (Event location)
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 talk in company)	PreScience Insilico Company (Bangalore, India)
2024/02/29	Ionic Liquid-Metal Interfaces: Insights from MD Simulations (Invited talk)	JNCASR-CECAM Conference MD@60 CECAM (Bangalore, India)
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, India)
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, India)
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, United States)
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, France)
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, Poland)
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, United States)
2022/11/18	(Non)-Polarizable Models for Magnetic Ionic Liquids (Keynote online)	XXVI Encontro Galego-Portugués de Química COLQUIGA (Santiago de Compostela, Spain)
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, Spain)
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, Germany)
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, Italy)
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, Italy)
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 , Italy)
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, Italy)
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, Spain)
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, Hungary)
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, France)
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, Italy)
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, Turkey)
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, France)
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, Greece)
2019/06/30	Unravelling the Synthesis of Janus Thiol-Coated Nanoparticles by Molecular Simulations (Invited plenary lecture)	BiMac2019 (Bratislava, Slovakia)
2019	On the Adsorption Ability of Cu-Doped and Cu-decorated Graphene Quantum Dots (Keynote)	BiMac2019, Slovakia (Bratislava, Slovakia)
2018/10/29	Intrinsic Analysis of Fluid Interfaces Involving Ionic Liquids (Invited talk)	AIChE Annual Meeting, USA AIChE (Pittsburgh, United States)
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, Poland)
2018	Grading versus Reliability: How Academia Perspectives Evaluation on MOOCs (Keynote)	4th International Conference on Higher Education Advances (HEAd-18) (Valencia, Spain)
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, Spain)
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, Estonia)
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, Austria)
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, Austria)
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, India)
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, Mozambique)
2017/06/25	Janus Gold Nanoparticles from Nanodroplets of Alkyl Thiols: A Molecular Dynamics Study (Invited talk)	NanoBioMed 1st Workshop, Italy (Alghero - Sardegna, Italy)
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, India)
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, Germany)
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, India)
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, United Kingdom)
2017	Simulating the Selectivity of a Molecular Imprinted Polymer for the Ibuprofen (Invited talk)	World Chemistry Conference and Exhibition, Italy (Roma, Italy)
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, Turkey)
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, United States)
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, Austria)
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, Ukraine)
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, Brazil)
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, Italy)
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, United Kingdom)
2015	Wetting on Grafted Thermo-responsive Polymer Brushes: A Molecular Dynamics Study (Keynote)	Thermodynamics 2015, Denmark Taylor & Francis (Copenhagen, Denmark)
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 , Spain)
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, France)
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, France)
2014	Relevance of Ionic Liquid Coated Surfaces for Heterogeneous Catalysis (Keynote)	Modelling Ionic Liquids at Electrochemical Interfaces, CECAM Workshop, France CECAM (Paris, France)
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, Slovakia)
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, Italy)
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, Hungary)
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, Hungary)
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, Hungary)
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), Spain)
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, United Kingdom)
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, Spain)
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, Spain)
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, Mozambique)
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, Greece)
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, Netherlands)
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, Czech Republic)
2010/06/02	Variational Quantum Monte Carlo (Invited seminar)	Seminar given at Departamento de Química-Física, Facultad de Química, Universidad de Vigo (Vigo, Spain)
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, Switzerland)
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, Switzerland)
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, Belgium)
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, Spain)
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, Spain)
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, United Kingdom)
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, United States)
2000	Transfer of Ions Across Liquid\|Liquid Interfaces (Keynote)	EUCO-CC3 (3rd European Conference in Computational Chemistry), Hungary European Chemical Society (Budapeste, Hungary)
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, Austria)
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, Spain)
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)

Supervision

	Thesis Title Role	Degree Subject (Type) Institution / Organization
2024/01/15 - Current	Investigation of Complex Electrolyte-Electrode Interfaces at a Molecular Level by Molecular Dynamics Simulations (Erasmus+ PhD) Supervisor of Jules Wolff	PhD (PhD) REQUIMTE LAQV Porto, Portugal Université de Strasbourg, France
2022 - Current	Metal-Free Paths for the Enantioselective Hydrosyliation of Imines: A Computational and Experimental Study (PhD in Sustainable Chemistry) Supervisor of Édgar da Silva Vieira dos Santos	PhD in Chemistry (PhD) Universidade do Porto Faculdade de Ciências, Portugal
2021/06/01 - Current	InverseESA: Inverse Catalytic Optimization for Sustainable Epoxide Manufacture (PhD in Sustainable Chemistry - MIT) Supervisor of José Carlos Ferraz Caetano	PhD in Sustainable Chemistry (PhD) Massachusetts Institute of Technology School of Science, United States Fundação para a Ciência e a Tecnologia, I.P., Portugal
2019/09/01 - Current	Modelling Magnetic Ionic Liquids (PhD in Chemistry - ChemMat) Supervisor of Nádia Filipa Martins Figueiredo	Doutoramento em Química (PhD) Universidade do Porto Faculdade de Ciências, Portugal Fundação para a Ciência e a Tecnologia, I.P., Portugal
2017/06/01 - Current	Application of Advanced in silico Tools towards the Prediction of the Toxicity of Chemical Species (Post-Doctoral Research Fellowship in Chemistry) Supervisor of Amit Kumar Halder	REQUIMTE LAQV Porto, Portugal
1996 - 2024	She has supervised (supervises) >60 last year undergraduate research projects (in Chemistry and Physical and Chemistry Education) Supervisor	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) Supervisor	Phd In Physiological Sciences (PhD) REQUIMTE LAQV Porto, Portugal Universidade Federal do Rio Grande, Brazil
2018/11/01 - 2023/01/05	Overcoming Multidrug Resistance: Search for Human P-glycoprotein Modulators and Insights on Drug Efflux Mechanism (PhD in Chemistry) Co-supervisor of Cátia Alexandra Marques Bonito Ferreira	Doutoramento em Química (PhD) Universidade do Porto Faculdade de Ciências, Portugal
2020/02/01 - 2022/12/31	Computational Study of Magnetic Ionic Liquids (Post-Doctoral Research in Chemistry) Supervisor of Iván González Veloso	Computational Study of Magnetic Ionic Liquids (Other) 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) Co-supervisor of Patrícia Catarina Santos Rebelo	Doutoramento em Química Sustentável (PhD) 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) Co-supervisor of Alex João Pinto de Loureiro Himmel	Dissertation (Master)
2021/03/01 - 2021/10	Application of Artificial Intelligence in the Prediction and Optimisation of Chemical Processes (Master in Chemistry) Supervisor of Édgar Silva Santos	Dissertation (Master) 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) Supervisor of Valentina Pellicioni	Erasmus + from the University of Bologna (Pharmaceutical Sciences) (PhD) 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) Supervisor of Joaquín Morales Santelices	Erasmus Mundus Joint Master Degree in Surfaces, Electrochemistry, Radiation and Photochemistry (Master) Université Paris-Sud, France
2017/07/15 - 2019/11/15	Molecular Dynamics Study of Carbon Nanoholes (Post-Doctoral Research Fellowship in Chemistry) Supervisor of 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) Supervisor of 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) Co-supervisor of 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) Supervisor of 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) Supervisor of 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) Co-supervisor of Ana Cristina da Silveira de Moura,	Doutoramento em Química-Física - Universidad de Vigo (PhD) Universidade de Vigo, Spain
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) Supervisor of 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) Supervisor of 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) Supervisor of 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) Supervisor of 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) Supervisor of 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) Supervisor of Alejandro Speck Planche	Doutoramento em Química (PhD) 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) Co-supervisor of David Rincón Daza	Doutoramento em Química-Física (PhD) Universidade de Vigo - Campus de Pontevedra, Spain
2014/01/01 - 2014/05/01	Graphene-Adsorption Properties for Biomolecules (Erasmus Mundus Master/ European Master in Theoretical Chemistry and Computational Modelling) Supervisor of Diego Lopez Carballeira	European Master in Theoretical Chemistry and Computational Modelling (Erasmus Mundus Master) (Master) Universidade do Porto Faculdade de Ciências, Portugal Universidade de Vigo - Campus Lagoas Marcosende, Spain
2010/09/01 - 2013/12/31	Chemoselectivity of Immobilized Transition Metal Complexes: A Computational Study (PhD in Sustainable Chemistry) Supervisor of Filipe Carlos Teixeira Gil	Doutoramento em Química Sustentável (PhD) 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) Supervisor of Gustavo Jorge Teixeira Tavares da Silva	Erasmus Mundus Master (Master) Universidade do Porto Faculdade de Ciências, Portugal Aalto-yliopisto kauppakorkeakoulu, Finland
2011/01/01 - 2012/07/30	Intrinsic Structure and Dynamics of Interfaces Involving Ionic Liquids (Post-Doctoral Research Fellowship in Chemistry) Co-supervisor of 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) Supervisor of 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) Supervisor of Bárbara Clara da Silva Alves Brito	Mestrado em Química (Master) 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) Supervisor of Marcos Rellán	European Master in Theoretical Chemistry and Computational Modelling (Erasmus Mundus Master) (Master) Universidade do Porto Faculdade de Ciências, Portugal Universidade de Santiago de Compostela, Spain
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) Co-supervisor of Maykel Cruz-Monteagudo	Doutoramento em Ciências Farmacéuticas (PhD) 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) Supervisor of Aliuska Morales Helguera	Doutoramento em Química (PhD) 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) Co-supervisor of 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) Supervisor of Ana Isabel Ribeiro da Silva	Mestrado em Química (Master) 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) Supervisor of Laura Estévez Guiance	Programa de Mobilidade do Doutoramento em Química-Física - Universidad de Vigo (PhD) 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) Supervisor of 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) Supervisor of 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) Supervisor of Marcos Mandado Alonso	Universidade do Porto Faculdade de Ciências, Portugal Universidade de Vigo - Campus Lagoas Marcosende, Spain
2006/06/15 - 2006/09/15	Electron Density Analysis of Polyphenolic Antioxidants (Post-Doctoral Research Mobility UVigo/ Chemical Physics) Supervisor of 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) Supervisor of Ana Cristina Silveira Moura Pessoa	Mestrado em Métodos Computacionais em Ciências e Engenharia (Master) Universidade do Porto Faculdade de Engenharia, Portugal
2002/09/01 - 2005/12/01	Reactivity at Chiral Gold Surfaces (Post-Doctoral Research Fellowship in Chemistry) Supervisor of 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) Supervisor of Ana Sofia Soares Pinto	Química (Master) 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) Supervisor of 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) Supervisor of Alfredo Jorge Palace de Carvalho	Doutoramento em Química (PhD) 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) Co-supervisor of Pedro Manuel Azevedo Alexandrino Fernandes	Doutoramento em Química (PhD) Universidade do Porto Faculdade de Ciências, Portugal Fundação para a Ciência e a Tecnologia, I.P., Portugal

Event organisation

	Event name Type of event (Role)	Institution / Organization
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) Conference (Member of the Scientific Committee)	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) Conference (Member of the Scientific Committee)	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) Conference (Member of the Scientific Committee)	International Society for Computational Biology, United States
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) Conference (Member of the Scientific Committee)	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) Conference (Member of the Scientific Committee)	International Society for Computational Biology, United States
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) Conference (Member of the Scientific Committee)	Esterhazy Karoly Uuniversity of Applied Sciences, Hungary
2021/01/25 - 2022	Member of the scientific committee - MOL2NET, Conference on Molecular, Biomedical & Computational Sciences and Engineering, 7th Edition (2021/01/25) Conference (Member of the Scientific Committee)	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) Conference (Other)	European Graphene Forum, Italy
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) Conference (Member of the Scientific Committee)	Ikerbasque, Spain
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) Meeting (President of the Organising Committee)	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) Conference (Member of the Scientific Committee)	Esterhazy Karoly Uuniversity of Applied Sciences, Hungary
2019 - 2019	Member of the scientific committee - 2nd International Vigo Meeting on Advanced Computational Chemistry (2019/06/06 - 2019/06/07) Conference	Universidade de Vigo - Campus Lagoas Marcosende, Spain
2019 - 2019	Member of the scientific committee - MOL2NET, International Conference on Multidisciplinary Sciences, 5th Edition (2019/03/20 - 2019/12/20) Conference (Member of the Scientific Committee)	Ikerbasque, Spain
2018 - 2018	Member of the scientific committee - International Workshop on Medicine and Healthcare 2018 (PR China) (2018/06/15 - 2018/06/17) Workshop (Member of the Scientific Committee)	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) Conference (Member of the Scientific Committee)	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) Conference (Member of the Scientific Committee)	Ikerbasque, Spain
2017 - 2017	Member of the scientific committee - MOL2NET, International Conference on Multidisciplinary Sciences, 3rd Edition (2017/01/15 - 2017/12/31) Conference (Member of the Scientific Committee)	Ikerbasque, Spain
2017 - 2017	Member of the scientific committee - 1st International Vigo Meeting on Advanced Computational Chemistry (2017/06/01 - 2017/06/02) Conference (Member of the Scientific Committee)	Universidade de Vigo - Campus Lagoas Marcosende, Spain
2017 - 2017	Member of the scientific committee - Iberoamerican Workshop on Modelization and Simulation (2017/12/15 - 2017/12/22) Workshop (Member of the Scientific Committee)	Universitat de València, Spain
2016 - 2017	Member of the scientific committee - MOL2NET, International Conference on Multidisciplinary Sciences, 2nd Edition (2016/12/25 - 2017/01/10) Conference (Member of the Scientific Committee)	Ikerbasque, Spain
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) Congress (Member of the Scientific Committee)	Gebze Teknik Üniversitesi, Turkey
2015 - 2015	Member of the scientific committee - MOL2NET, International Conference on Multidisciplinary Sciences (2015/12/05 - 2015/12/15) Conference (Member of the Scientific Committee)	Ikerbasque, Spain
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) Congress (Member of the Organising Committee)	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) Congress (Member of the Organising Committee)	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) Congress (Member of the Organising Committee)	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) Workshop (Member of the Organising Committee)	Universidade do Porto Faculdade de Ciências, Portugal

Jury of academic degree

	Topic Role	Candidate name (Type of degree) Institution / Organization
2024/02/14	Surfaces and Interfaces of Soft Active Matter (MSc in Physics) (Thesis) Main arguer	João Maria Monteiro dos Santos Garcia Cordeiro (Master) Universidade de Lisboa Faculdade de Ciências, Portugal
2023/09	De-Novo Computational Design of Peptides for the Specific and Selective Recognition of Small Molecules (PhD in Biochemistry) (Thesis) Arguer	José Manuel Santos Pereira (PhD) Universidade de Aveiro, Portugal
2023	Implementation and Optimization of Machine Learning Algorithms with Perturbation Theory (PhD in Information Technology and Communications) Thesis Member	Delfín Bernabé Ortega Tenezaca (PhD) Universidade da Coruña, Spain
2022/11	SISEs for Safe and High Energy Batteries (MSc in Chemistry) Supervisor	Alex João Pinto de Loureiro Himmel (Master) Universidade do Porto Faculdade de Ciências, Portugal
2021/10/23	Aplicação de Inteligência Artificial na Previsão e Otimização de Processos Químicos (MSc in Chemistry) Supervisor	Edgar Silva-Santos (Master) 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) (Thesis) Arguer	Adewumi Adeniyi Thompson (PhD) University of KwaZulu-Natal - Westville Campus, South Africa
2021/01/27	Theoretical and computational study of the electron transport in carbon based systems (PhD in Chemical Physics) Thesis Member	Sara Gil Guerrero (PhD) Universidade de Vigo - Campus Lagoas Marcosende, Spain
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) (Thesis) Arguer	Ahmed Elrashedy (PhD) University of KwaZulu-Natal - Westville Campus, South Africa
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) (Thesis) Arguer	Abdul Rashid Issahaku (Master) University of KwaZulu-Natal - Westville Campus, South Africa
2019	Theoretical Study of Fullerene Encapsulation by Cycloparaphenylene-based Carbon Nanorings (President of the Juri and Arguer - PhD in Chemical Physics) President of the jury	Iván González Veloso (PhD) Universidade de Santiago de Compostela Facultade de Química, Spain
2017	Beyond the Harmonic Approximation in the Theoretical Study of Flexible Molecules. Application to Chemical Reactions and Tunneling Splittings (PhD in Chemical Physics) (Thesis) Main arguer	Simón Luis Carballido (PhD) Universidade de Santiago de Compostela Facultade de Química, Spain
2017	Estudio Teórico de Complejos Moleculares Fósforo-Carbono Simples de Interés Astroquímico: Aspectos Dinámicos y Estructurales (PhD in Chemical Physics) (Thesis) Main arguer	Ringo Rey Villaverde (PhD) Universidade de Vigo Facultad de Ciencias, Spain
2016	Efectos Electrónicos Introducidos por Sustitución, Asociación Intermolecular y Tautomería en Algunos Procesos de Interés Químico o Biológico (PhD in Chemical Physics) (Thesis) Arguer	María Luisa Pita Ameneiros (PhD) Universidade de Vigo Facultad de Ciencias, Spain
2015	Tailoring Buckybowls for Fullerene Recognition (PhD in Chemical-Physics) Thesis Member	Daniela Josa (PhD) Universidade de Vigo Facultad de Ciencias, Spain
2015	Computational Design of Molecular Tweezers and Cranes with Enhanced Ion-Pi Interactions (PhD in Chemical-Physics) Thesis Member	Marta Sánchez Lozano (PhD) Universidade de Vigo Facultad de Ciencias, Spain
2015	Apoio nas Atividades Laboratoriais de Controlo da Qualidade da Unidade Industrial de Sousa (MSc in Chemistry) Thesis Member	Mariana Moreira Rocha (Master) 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) Supervisor	David Alejandro Rincón Daza (PhD) Universidade de Vigo Facultad de Ciencias, Spain
2015	Exploring New Applications for QTAIM and its Complementarity with Other Methods (PhD in Chemical-Physics) Thesis Member	David Ferro Costas (PhD) Universidade de Vigo Facultad de Ciencias, Spain
2015	Estudo Computacional de Reações Químicas em Nanoreatores (MSc in Chemistry) Thesis Member	Isabel Maria Tavares (Master) Universidade do Porto Faculdade de Ciências, Portugal
2014	In silico Identification and in vitro Validation of the HIF-Prolyl Hydroxylase Inhibitors (PhD in Biotechnology) (Thesis) Arguer	Maheshkumar Teli (PhD) School of Biotecnology - National Institute of Technology, India
2014	Synthesis and Computer-Assisted Design of Mitochondrial Electron Transport-Chain Inhibitors as Antimalarial Agents (PhD in Pharmacy) (Thesis) Main arguer	Marta Andrela Pais Carrasco (PhD) Universidade de Lisboa Faculdade de Farmácia, Portugal
2014	Chemoselectivity of Immobilized Transition Metal Complexes: A Computational Study (PhD in Sustainable Chemistry) Supervisor	Filipe Carlos Teixeira Gil (PhD) 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) (Thesis) Arguer	Carlos Filipe B. Roque Figueiredo (Master) 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) (Thesis) Main arguer	Alba Campo Cacharrón (PhD) Universidade de Santiago de Compostela - Campus de Lugo, Spain
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) (Thesis) Main arguer	Nicolás Ramos Berdullas (PhD) Universidade de Vigo Facultad de Ciencias, Spain
2013	Dinâmica Molecular ab initio: Aplicações ao Estudo de Propriedades Electrónicas de Sistemas Moleculares (PhD in Chemical-Physics) (Thesis) Main arguer	Hugo Filipe de Mesquita Costa Martiniano (PhD) Universidade de Lisboa Departamento de Química e Bioquímica, Portugal
2013	Nouveuax Ligands de Quadruplexes. Approches in silico et in vitro (PhD in Biochemistry) (Thesis) Arguer	Daimel Castillo González (PhD) Université de Bordeaux École Doctorale des Sciences de la Vie et de la Santé, France
2013	An Ab Initio Study of the Hydrogen Chloride - Ammonia Complex (Erasmus Mundus MSc in Chemistry) Supervisor	Gustavo Jorge Teixeira Tavares (Master) 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) (Thesis) Main arguer	Nicolas Otero Martínez (PhD) Universidade de Vigo Facultad de Ciencias, Spain
2011	Métodos Computacionais na Previsão de Propriedades Físico-Químicas de Sistemas Moleculares (PhD in Chemistry) Thesis Member	Alexandre Rodrigues Faria de Carvalho (PhD) Universidade do Porto Faculdade de Ciências, Portugal
2011	Theoretical Study of Molecular Interactions Based in the Analysis of the Electronic Density (PhD in Chemistry) Thesis Member	Zenaida Sobral Mourão (PhD) 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) (Thesis) Main arguer	Isela García Pintos (PhD) Universidade de Santiago de Compostela Facultad de Farmacia, Spain
2011	Nanotecnologia Aplicada aos Pesticidas (MSc in Chemistry) Supervisor	Bárbara Clara da Silva Alves Brito (Master) 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) (Thesis) Arguer	José Gaspar Rangel Pamplona Pinto (Master) Universidade do Porto Faculdade de Ciências, Portugal
2010	Estudo Teórico de Pontes Dissulfureto em Proteínas (PhD in Chemistry) Thesis Member	José Rui Ferreira Marques (PhD) Universidade do Porto Faculdade de Ciências, Portugal
2009	Estudo Teórico da Diastereoselectividade de uma Reacção Diels-Alder (MSc in Chemistry) Supervisor	Ana Isabel Ribeiro da Silva (Master) Universidade do Porto Faculdade de Ciências, Portugal
2009	Métodos de Monte Carlo para o Cálculo de Energias Livres Absolutas (MSc in Physics) (Thesis) Main arguer	João Miguel Gomes de Sousa (Master) 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) (Thesis) Arguer	Laura Estévez Guiance (PhD) Universidade de Vigo Facultad de Ciencias, Spain
2009	Interpretación AIM del Efecto Anomérico (PhD in Chemical-Physics) (Thesis) Arguer	Antonio Vila Vilariño (PhD) Universidade de Vigo - Campus Lagoas Marcosende, Spain
2009	Computational Prediction of Rodent Carcinogenicity and Identification of Structural Alerts in Chemical Carcinogens (PhD in Chemistry) Supervisor	Aliuska Morales Helguera (PhD) 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) Thesis Member	María de la Merced Campillo (PhD) Universidade de Santiago de Compostela - Campus Norte, Spain
2008	Nuevos Análogos Carbonucleosídicos Derivados del Indano com Potencial Actividad Biológica (PhD in Organic Chemistry) (Thesis) Arguer	Melvin Manuel Morales Aguilera (PhD) Universidade de Santiago de Compostela Departamento de Farmacoloxía Farmacia e Tecnoloxía Farmacéutica, Spain
2007	Estudio Computacional del Estado Excitado de la Reacción C+ + H2O (PhD in Chemical Physics) (Thesis) Main arguer	Adán B.G. Pérez (PhD) Universidade de Vigo - Campus Lagoas Marcosende, Spain
2007	Cálculo de Funciones de Fukui condensadas usando QTAIM (PhD in Chemical Physics) (Thesis) Main arguer	Nicolas O. Martínez (PhD) Universidade de Vigo - Campus Lagoas Marcosende, Spain
2006	Estudo Teórico de Adsorção de OH em Superfícies de Ouro (MSc in Computational Methods in Science and Engineering) Supervisor	Ana Cristina Silveira Moura Pessoa (Master) 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) (Thesis) Main arguer	Manuel Rui Fernandes Azevedo Alves (PhD) 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) (Thesis) Main arguer	Isabel Maria Pelicano Paulo Fernandes (Master) Universidade do Minho Centro de Física, Portugal
2005	Ressonância de Fermi na Adsorção em Superfícies Metálicas (MSc in Chemistry) Supervisor	Ana Sofia Soares Pinto (Master) Universidade do Porto Faculdade de Ciências, Portugal
2004	Estudos Sobre Superfícies de Energia Potencial e Dinâmica Directa de Reacções Químicas Elementares (PhD in Chemistry) (Thesis) Main arguer	Paulo Eduardo Martins de Castro Neves de Abreu (PhD)
2004	Modelação do Desempenho de Métodos Analíticos Complexos: Metrologia Química (PhD in Chemistry) (Thesis) Main arguer	Ricardo Jorge Neves Bettencourt da Silva (PhD) Universidade de Lisboa Faculdade de Ciências, Portugal
2001	Study of Electrochemistry Processes in Solution (PhD in Chemistry) Supervisor	Alfredo Jorge Palace de Carvalho (PhD) Universidade do Porto Faculdade de Ciências, Portugal
2000	Processos Químicos em Interfaces (PhD in Chemistry) (Thesis) Main arguer	José Richard Baptista Gomes (PhD) Universidade do Porto Faculdade de Ciências, Portugal
2000	Processos de Transferência Iónica Através da Interface Entre Líquidos Imiscíveis (PhD in Chemistry) Supervisor	Pedro Manuel Azevedo Alexandrino Fernandes (PhD) Universidade do Porto Faculdade de Ciências, Portugal

Association member

	Society Organization name	Role
2023 - Current	IUPAC
2018/01/01 - Current	Royal Society of Chemistry	Member of the Royal Society of Chemistry
2007/01/01 - Current	American Chemical Society	Member of the American Chemical Society
1985/01/01 - Current	Portuguese Society of Chemistry	Member of the Portuguese Society of Chemistry

Committee member

	Activity description Role	Institution / Organization
1996/08/08 - Current	Member of the Scientific Council of the Department of Chemistry and Biochemistry Member	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) Member
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 Coordinator	Universidade do Porto, Portugal
2002/01/01 - 2006/12/31	Member of the Safety Committee of the Department of Chemistry Member	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) Member	Universidade do Porto Faculdade de Ciências, Portugal
1996/01/01 - 1997/12/31	Member of the Biochemistry BSc. Degree Assessment Committee Member	Universidade do Porto Faculdade de Ciências, Portugal

Consulting

	Activity description	Institution / Organization
2024 - Current	Scientific Advisor of the MultiTargetAI (AI-based R&D solutions) company (Pune, India)	MultiTargetAI, India
2023 - Current	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, Belgium Universidade do Porto Faculdade de Engenharia, Portugal

Course / Discipline taught

	Academic session	Degree Subject (Type)	Institution / Organization
1984/01/01 - Current	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, Belgium
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, Italy
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 , India
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, Spain
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

Evaluation committee

	Activity description Role	Institution / Organization	Funding entity
2021/09/23 - Current	Vice-chair HORIZON (DN) Evaluator	Universidade do Porto Faculdade de Ciências, Portugal	European Commission
2021/06/01 - Current	Expert evaluator HORIZON (HORIZON-CL4-2021-RESILIENCE-01, HORIZON-CL5-2022-D3-02-03/-05 , and Pathfinder Open) Evaluator	European Commission Reforming and enhancing the European Research and Innovation system, Belgium	European Commission
2021/05/01 - Current	Expert evaluator IDEAS projects - Serbia Science Fund Evaluator	Universidade do Porto, Portugal
2021 - 2022	Evaluation committee of H2020-FETOPEN follow-up. Evaluator	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) Evaluator	MINECO, Spain	MINECO
2016/01/01 - 2020/12/31	Vice-chair Horizon2020 (FETOPEN) Evaluator		European Commission
2020/04/01 - 2020/07/29	Expert evaluator Researcher projects - Estonian Research Council Evaluator	REQUIMTE LAQV Porto, Portugal	Eesti Teadusagentuur
2013 - 2020	Expert evaluator Horizon2020 (NMPs, FETOPEN, multi-ITNs, IIFs) Evaluator		European Commission
2017/07/05 - 2019/12/31	Vice-chair Horizon2020 (multi-ITN) Evaluator		European Commission
2019 - 2019	Expert evaluator Researcher projects - P. Beron Action (Bulgaria) Evaluator	National Science Foundation - Bulgaria, Bulgaria	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 Member	European Research Council, Belgium	European Research Council
2018/01/01 - 2018/06/30	Expert evaluator of Research Projects, under the Polish-Lithuania DAINA evaluation programme Evaluator	Polish National Science Centre (NCN) and Research Council of Lithuania (RCL), Poland	Polish National Science Centre (NCN) and Research Council of Lithuania (RCL)
2016 - 2016	Evaluator of the Scientific Cooperation Portugal-China call (FCT) Evaluator	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) Evaluator	European Commission, Belgium	European Commission
2013 - 2013	Evaluator of Auxiliary Researchers call 2013 (Exact Sciences and Engineering plus Health and Life Sciences FCT) Evaluator	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) Evaluator	Fondation pour la Recherche Médicale, France	Fondation pour la Recherche Médicale
2011/01/01 - 2011/12/31	Expert evaluator - European project RBUCE-UP (France) Evaluator	Université Paris-Sud, France	Université Paris-Sud
2009/01/01 - 2009/12/31	Expert evaluator (DIDAKTOR Programme, Cyprus) Evaluator	The Research Promotion Foundation , Cyprus	The Research Promotion Foundation

Interview (newspaper / magazine)

	Activity description	Newspaper / Forum
2017/06/09	Porto in European project that helps to verify nanomaterials for plastic products (Interview given to Agência Lusa)	Agência Lusa Notícias de Portugal
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)

Legal proceeding

	Activity description	Case
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

Mentoring / Tutoring

	Topic	Student name
2022/09/01 - 2022/11/30	Machine Learning Approaches for Predicting the 3D Printability of Polymers (PhD training)	Harbil Bediaga Bañeres

Other jury / evaluation

	Activity description	Institution / Organization
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

Distinctions

Award

2024	IACOBUS - Scientific Publications (Galicia-North Portugal Scientific Cooperation ERDF) European Regional Development Fund, Belgium
2022	IACOBUS - Scientific Publications (Galicia-North Portugal Scientific Cooperation ERDF) European Regional Development Fund, Belgium
2021	Training on Artificial Intelligence, Data Analysis, and GDPR Compliant Research IBRO Pan-Europe Regional Committee (PERC), Belgium
2020	Scientist Award Lecture Vebleo Materials Science, Engineering and Technology, United States
2017	IAAM Medal International Association of Advanced Materials, Sweden
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

Other distinction

2021	Highly cited articles 2021 (Article among the most cited articles in Biosens. Bioelectron.) Elsevier BV, Netherlands
2017	Top cited articles 2017 (Article among the most cited articles in ACS Comb. Sci.) American Chemical Society, United States
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, Netherlands
2014	Scientific acknowledgment (Article among the top 10% of the most cited articles in Mol. Biosystem.) Royal Society of Chemistry, United Kingdom
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