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Contracted Senior Research Chemist in University of Lisbon (CQE) and Invited Assistant Professor in University of Lisbon, Instituto Superior Técnico. Adilson Alves de Freitas (AAF) graduated in Chemistry in 1998 at Institute of Chemistry, University of São Paulo (USP), Brazil, completed his MSc degree in 2001 (thermodynamics of solubilization of organic solutes into surfactant micelles) and his PhD degree in Physical Chemistry in 2005 (thermodynamics, kinetics and photophysics of natural pigments in micellar environment), both at USP. Works in the area of Chemical Sciences, with emphasis in Physical Chemistry and Physical Organic Chemistry. AAF has collaborations with groups from Portugal, Spain, Belgium, Austria, UK, USA, Canada, Brazil, China, Japan and Australia. AAF has large experience in Time-Correlated Single Photon Counting (picosecond resolution) and Ultrafast Time-Resolved Femtosecond Fluorescence Upconversion systems. Also, AAF developed software codes and equations to understand complex fluorescence transients. AAF has more than 30 years of experience in DFT, ab initio and semi-empirical computational methods (Gaussian, ORCA, DALTON, AMSOL and Spartan packages), contributing on reparameterization of the PCM solvation model, theoretical pKa calculations, redox potentials, electronic transitions, and reactivity analysis. Since 2014 AAF has been actively working on MD simulations of many chemical and thermophysical aspects of pure Ionic Liquids, electrolytes, IL in mixtures, IL in solutions, liquid-liquid and solid-liquid interfaces. Also, AAF develops software for MD data analysis. His research interests are kinetics and thermodynamics of ultrafast processes in organized systems; chemistry and photophysics of flavylium salts, anthocyanins and pyranoanthocyanins; structure and dynamics of ionic liquids and other concentrated electrolytes; cement chemistry; linear free energy relationships (LFERs).
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Identification

Personal identification

Full name
Adilson Alves de Freitas

Citation names

  • Freitas, Adilson A.

Author identifiers

Ciência ID
041C-10E5-4603
ORCID iD
0000-0002-6119-9602
Researcher Id
H-7846-2012
Scopus Author Id
7102314265

Knowledge fields

  • Exact Sciences - Chemical Sciences

Languages

Language Speaking Reading Writing Listening Peer-review
Portuguese (Mother tongue)
English Proficiency (C2) Proficiency (C2) Proficiency (C2) Proficiency (C2) Proficiency (C2)
French Advanced (C1) Advanced (C1) Advanced (C1) Advanced (C1) Advanced (C1)
Spanish; Castilian Advanced (C1) Proficiency (C2) Elementary (A2) Proficiency (C2) Elementary (A2)
Education
Degree Classification
2023/07/24 - 2023/08/04
Concluded
 InnSciD SP 2023 (Outros)
University of São Paulo - Institute of Advanced Studies, Brazil

University of São Paulo - Department of Political Science, Brazil

University of São Paulo - Institute of International Relations, Brazil

Governo Federal do Brasil Ministério das Relações Exteriores, Brazil
Approved
2005/12/09
Concluded
 Chemistry (Doctor)
Major in Physical Chemistry
Universidade de São Paulo Instituto de Química, Brazil
"Reatividade Química e Fotoquímica de Antocianinas em Sistemas Organizados" (THESIS/DISSERTATION)
 Approved with distinction
2001/04/18
Concluded
 Sciences (Master)
Major in Physical Chemistry
Universidade de São Paulo Instituto de Química, Brazil
"Estudos de incorporação de solutos não iônicos em micelas de detergentes zwitteriônicos" (THESIS/DISSERTATION)
 Approved with distinction
1999/03/24
Concluded
 Chemistry (Bachelor)
Universidade de São Paulo Instituto de Química, Brazil
1997 - 1997
Concluded
 Introduction to Gaussian: Theory and Practice (Outros)
Major in Computational Chemistry
Universidade de São Paulo, Brazil
 Approved
Affiliation

Science

Category
Host institution 		Employer
2018/11/01 - 2024 Contracted Researcher (Research) Universidade de Lisboa, Portugal

Teaching in Higher Education

Category
Host institution 		Employer
2020/03/01 - 2024 Invited Assistant Professor (University Teacher) Universidade de Lisboa Instituto Superior Técnico, Portugal

Others

Category
Host institution 		Employer
2014/11 - 2018/10 Postdoctoral researcher Universidade de Lisboa Instituto Superior Técnico, Portugal, Portugal
2013/11 - 2014/10 Research Chemist CIMPOR – Cimentos de Portugal S. A., Portugal
2006/11 - 2013/10 Postdoctoral researcher Universidade de Lisboa Instituto Superior Técnico, Portugal, Portugal, Portugal
2005/12 - 2006/10 Postdoctoral researcher Universidade de São Paulo Instituto de Química, Brazil
Projects

Grant

Designation Funders
2022/08/31 - Current CANMILK: Carbon Neutral Milk - Horizon Europe Guarantee
10115864
Researcher
Ongoing
2024/08/01 - 2025/01/31 Probing Lithium and Sodium Salts for Enhanced Energy Storage using Molecular Dynamics Simulations
2024.07051.CPCA.A1
10.54499/2024.07051.CPCA.A1
Principal investigator
Universidade de Lisboa Instituto Superior Técnico, Portugal
 Fundação para a Ciência e a Tecnologia
Ongoing
2023/07/01 - 2024/02/29 Nanostructure of Ionic Liquid-Based Micelles by Molecular Dynamics Simulations
2023.09623.CPCA.A1
Co-Principal Investigator (Co-PI)
Universidade de Lisboa Instituto Superior Técnico, Portugal, Portugal
Concluded
2023/07/24 - 2023/08/04 Sao Paulo Innovation and Science Diplomacy School
InnSciD SP 2023
Researcher
University of São Paulo - Institute of Advanced Studies, Brazil, Brazil

University of São Paulo - Department of Political Science, Brazil, Brazil

University of São Paulo - Institute of International Relations, Brazil, Brazil

Governo Federal do Brasil Ministério das Relações Exteriores, Brazil
Fundação de Amparo à Pesquisa do Estado de São Paulo
Concluded
2022/07/18 - 2023/07/31 Molecular Dynamics Simulations of Ionic Liquids Near Interfaces
CPCA/A1/470169/2021
10.54499/CPCA/A1/470169/2021
Principal investigator
Universidade de Lisboa Instituto Superior Técnico, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2014/11/01 - 2018/10/31 Micellar ionic liquids as organized media
SFRH/BPD/94299/2013
Post-doc Fellow
Universidade de Lisboa Instituto Superior Técnico, Portugal, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded
2007/11/01 - 2013/10/31 ANTHOCYANINS AS BIOPHOTOPROTECTORS
SFRH/BPD/34820/2007
Post-doc Fellow
Universidade de Lisboa Instituto Superior Técnico, Portugal, Portugal
 Fundação para a Ciência e a Tecnologia
Concluded

Contract

Designation Funders
2021/01/01 - 2025/12/31 Instituto de Ciências Moleculares
LA/P/0056/2020
10.54499/LA/P/0056/2020
Universidade de Coimbra Centro de Investigação em Antropologia e Saúde, Portugal

Universidade do Porto Faculdade de Ciências, Portugal

Universidade do Porto Centro de Investigação em Química, Portugal

FCiênciasID Associação para a Investigação e Desenvolvimento de Ciências, Portugal

Universidade de Lisboa Faculdade de Ciências, Portugal

Associação do Instituto Superior Técnico para a Investigação e Desenvolvimento, Portugal

Universidade de Coimbra, Portugal

Universidade de Lisboa Centro de Química Estrutural, Portugal
Fundação para a Ciência e a Tecnologia
Ongoing
2018 - 2021 Ionic Liquids Nanostructures: from Fundamentals to Applications
PTDC/QUI-QFI/29527/2017
Researcher
Universidade de Lisboa Centro de Química Estrutural, Portugal
Concluded
2018 - 2021 Sustainable Transportation Systems: Energy Harvesting and Storage using Ionic Liquids
Lisboa/01/0145/FEDER/028367
Researcher
Universidade de Lisboa Centro de Química Estrutural, Portugal
Concluded
2013/04/01 - 2016/09/30 Carbon Nanomaterials and Ionic Liquids; From fundamentals to sustainable technology applications.
FCT-ANR/CTM-NAN/0135/2012
Researcher
Universidade de Lisboa Centro de Química Estrutural, Portugal
Outputs

Publications

Book chapter
  1. Farah, J. P. S.; Alonso, E. O.; Waissbluth, O. L.; Rodrigues, M. A.; Freitas, A. A.; Quina, F. H.. "Why do organic molecules solubilize in micelles?". In Atualidades De Fisico-Quimica Organica 1995, 316-322. Florianópolis, Brazil: Editora UFSC, 1996.
    Published
Conference paper
  1. Maria, Catarina; Barros, João; Xavier, Nuno; Shimizu, Karina; Freitas, Adilson; Ferreira, Mª João; Schino, Ignazio; et al. "Synthesis of New Purine Nucleosides as potential Metal Chelators and Anticholinesterase Agents". Paper presented in The 8th International Electronic Conference on Medicinal Chemistry, 2022.
    Published • 10.3390/ecmc2022-13451
  2. Farah, J. P. S.; Alonso, E. O.; Rodrigues, M. A.; Waissbluth, O. L.; Freitas, Adilson A.; Lima, G. A. R.; Quina, F. H.. "Estrutura Molecular e Solubilização em Agregados de Tensoativos". Paper presented in Academia Brasileira de Ciências, Sessão Regular, São Paulo, 1995.
    Published
Conference poster
  1. Maria, Catarina; Nuno M. Xavier; Shimizu, Karina; Freitas, Adilson A.; de Candia, Modesto; Cosimo D. Altomare; Colabufo, Nicola; Canongia Lopes, JN; Amélia Rauter. Corresponding author: Maria, Catarina. "New Purine Nucleosides as Cholinesterase Inhibitors and Metal Chelators Against Alzheimer's Disease". Paper presented in 7th Iberian Carbohydrate Meeting, 2024.
  2. Marques, H. S.; Canongia Lopes, JN; Freitas, Adilson A.; Shimizu, K. "Solubility of Greenhouse Gases in [C8C1im][NTf2] Ionic Liquid by Molecular Dynamics". Paper presented in CQE Days 2024, 2024.
  3. Sousa da Silva, C. I.; Canongia Lopes, JN; Shimizu, K; Freitas, Adilson A.. Corresponding author: Sousa da Silva, C. I.. "Lithium-ion diffusion in highly concentrated sulfone-based liquid electrolytes". Paper presented in CQE Days 2024, 2024.
  4. Carvalho, T. T.; Canongia Lopes, JN; Shimizu, K; Freitas, Adilson A.. Corresponding author: Carvalho, T. T.. "Zwitterionic liquids derived from structural patterns of room-temperature ionic liquids". Paper presented in CQE Days 2024, 2024.
  5. Freitas, Adilson A.; Canongia Lopes, JN; Shimizu, K. Corresponding author: Shimizu, K. "Exploring Structural Heterogeneities in Ionic Liquids: Insights from Molecular Dynamics Simulations". Paper presented in ACS Spring 2024 Meeting, 2024.
  6. Freitas, Adilson A.; Shimizu, K; Canongia Lopes, JN. Corresponding author: Freitas, Adilson A.. "Nanostructure organization in mixtures of a choline-based ionic liquid with alpha,beta- and alpha,omega-diols". Paper presented in ACS Spring 2024 Meeting, 2024.
  7. Carvalho, T. T.; Canongia Lopes, JN; Freitas, Adilson A.; Shimizu, K. Corresponding author: Shimizu, K. "Zwitterionic liquids derived from structural motifs of ionic liquids". Paper presented in Dense Ionic Fluids, Faraday Discussions, 2024, 2024.
  8. Sousa da Silva, C. I.; Canongia Lopes, JN; Shimizu, K; Freitas, Adilson A.. Corresponding author: Freitas, Adilson A.. "Ionic networks of Lithium Cations in Dense Electrolytes". Paper presented in Dense Ionic Fluids, Faraday Discussions, 2024, 2024.
  9. Marques, H. S.; Canongia Lopes, JN; Freitas, Adilson A.; Shimizu, K. Corresponding author: Marques, H. S.. "A robust method for property prediction via artificial neural networks: Incorporating key structural features for carbon dioxide-ionic liquid mixtures". Paper presented in 16th National Physical Chemistry Meeting & 5th Computational Chemistry Symposium, 2024.
  10. Carvalho, T. T.; Canongia Lopes, JN; Shimizu, K; Freitas, Adilson A.. Corresponding author: Freitas, Adilson A.. "Molecular dynamics simulations of zwitterions derived from structural motifs found in ionic liquids". Paper presented in Gordon Research Conference on Ionic Liquids, 2024.
  11. Morandeira, Lois; Gutiérrez-Arnillas, E.; Sanromán, M. Á.; Canongia Lopes, JN; Freitas, Adilson A.; Shimizu, K. "Protonation of Amino Acid and Peptide-Based Ionic Liquids in Aqueous Systems". Paper presented in 7th Iberoamerican Meeting on Ionic Liquids (IMIL), 2024.
  12. Morandeira, Lois; Sanromán, M. Á.; Freitas, Adilson A.; Canongia Lopes, JN; Shimizu, K. Corresponding author: Morandeira, Lois. "Detail examination of novel biocompatible solvents based on peptide anions: a Molecular Dynamics approach for both bulk and aqueous binary systems". Paper presented in 7th Iberoamerican Meeting on Ionic Liquids (IMIL), 2024.
  13. Shimizu, K; Freitas, Adilson A.; Canongia Lopes, JN. Corresponding author: Canongia Lopes, JN. "Ionic Liquids for energy applications". Paper presented in 7th Iberoamerican Meeting on Ionic Liquids (IMIL), 2024.
  14. Marques, H. S.; Canongia Lopes, JN; Freitas, Adilson A.; Shimizu, K. "Solubility of Greenhouse Gases in Ionic Liquids by Molecular Dynamics". Paper presented in 7th Iberoamerican Meeting on Ionic Liquids (IMIL), 2024.
  15. Afonso, J. N. D.; Canongia Lopes, JN; Freitas, Adilson A.; Shimizu, K. Corresponding author: Shimizu, K. "Exploring the Interface between Metal Organic Frameworks and Ionic Liquids through Molecular Dynamics Simulations". Paper presented in Molten Salts and Ionic Liquids Discussion Group Christmas Research Meeting 2023, 2023.
  16. Freitas, Adilson A.; Watanabe, M.; Shimizu, K; Canongia Lopes, JN. Corresponding author: Freitas, Adilson A.. "Molecular Dynamics Simulations of Lithium-ion Mobility in Concentrated Sulfolane-LiBF4 Mixtures". Paper presented in Molten Salts and Ionic Liquids Discussion Group Christmas Research Meeting 2023, 2023.
  17. Maria, Catarina; Barros, João; Nuno M. Xavier; Shimizu, Karina; Freitas, Adilson A.; Mª João Ferreira; Mª Conceição Oliveira; et al. Corresponding author: Maria, Catarina. "New purine nucleosides as potential chelating and anticholinesterase agents for Alzheimer's disease". Paper presented in GLUPOR 14, 2023.
  18. Freitas, Adilson A.; Shimizu, K; Canongia Lopes, JN. Corresponding author: Freitas, Adilson A.. "Diffusion of Lithium Cations in Concentraded Sulfolane-Based Liquid Electrolytes". Paper presented in 9th Congress in Ionic Liquids (COIL-9), 2023.
  19. Marques, H. S.; Freitas, Adilson A.; Canongia Lopes, JN; Shimizu, K. "Solubility of Greenhouse Gases in Ionic Liquids". Paper presented in 9th Congress in Ionic Liquids (COIL-9), 2023.
  20. Morandeira, Lois; Sanromán, M. Á.; Freitas, Adilson A.; Canongia Lopes, JN; Shimizu, K. "Aggregation Behavior of Aqueous Mixtures of Biocompatible Choline Amino Acid Ionic Liquids". Paper presented in 9th Congress in Ionic Liquids (COIL-9), 2023.
  21. Shimizu, K; Afonso, J. N. D.; Freitas, Adilson A.; Canongia Lopes, JN. "The Influence of Metal-Organic Frameworks in the Structure of Ionic Liquids Near the Interface". Paper presented in 9th Congress in Ionic Liquids (COIL-9), 2023.
  22. Marques, H. S.; Canongia Lopes, JN; Freitas, Adilson A.; Shimizu, K. "Solubility of CO2 in Ionic Liquids by Molecular Dynamics". Paper presented in CQE Days 2023, 2023.
  23. Shimizu, K; Canongia Lopes, JN; Freitas, Adilson A.. "Kohlrausch–Williams–Watts Relaxation in Concentrated Sulfolane-LiBF4 Mixtures". Paper presented in CQE Days 2023, 2023.
  24. Maria, C.; Barros, J.; Xavier, N. M.; Shimizu, K; Freitas, Adilson A.; Ferreira, M. J.; Schino, I.; et al. Corresponding author: Maria, C.. "Synthesis of New Purine Nucleosides as Potential Metal Chelators and Anticholinesterase Agents". Paper presented in 8th International Electronic Conference on Medicinal Chemistry (ECMC 2022), 2022.
  25. Maria, C.; Barros, J.; Xavier, N. M.; Shimizu, K; Freitas, Adilson A.; Ferreira, M. J.; Oliveira, M. C.; et al. Corresponding author: Maria, C.. "Synthesis of New Purine Nucleosides and Evaluation of Their Potential as Copper Chelators and Anticholinesterase". Paper presented in 8th EuChemS Chemistry Congress, 2022.
  26. Marques, H.; Canongia Lopes, JN; Freitas, Adilson A.; Shimizu, K. "Nanostructure in 1-Alkyl-3-Methylimidazolium Cations Combined with Alkyl-Sulfonate Anions Homologous Series". Paper presented in 8th EuChemS Chemistry Congress, 2022.
  27. Morandeira, L.; Sanromán, M. Á.; Freitas, Adilson A.; Canongia Lopes, JN; Shimizu, K. "A Molecular Dynamics Approach For Unveiling the Nanosegregation of Novel Biocompatible ILs and Their Aqueous Solutions". Paper presented in 8th EuChemS Chemistry Congress, 2022.
  28. Maria, C.; Barros, J.; Xavier, N. M.; Shimizu, K; Freitas, Adilson A.; Ferreira, M. J.; Schino, I.; et al. Corresponding author: Maria, C.. "Synthesis of Purine Nucleosides, Copper Chelation and Anticholineterase Activity". Paper presented in 30th International Carbohydrate Symposium (ICS2022), 2022.
  29. Maria, C.; Barros, J.; Xavier, N. M.; Shimizu, K; Freitas, Adilson A.; Ferreira, M. J.; Oliveira, M. C.; et al. Corresponding author: Maria, C.. "New Purine Nucleosides as Potential Copper Chelators and Cholinesterase Inhibitors". Paper presented in CQE Days, 2022, 2022.
  30. Marques, H.; Canongia Lopes, JN; Freitas, Adilson A.; Shimizu, K. "Nanostructure in 1-Alkyl-3-Methylimidazolium Cations Octyl-Sulfonate Ionic Liquid Homologous Series". Paper presented in CQE Days, 2022, 2022.
  31. Morandeira, L.; Sanromán, M. Á.; Freitas, Adilson A.; Canongia Lopes, JN; Shimizu, K. Corresponding author: Morandeira, L.. "Initial Studies on Novel Biocompatible Solvents: ChPep From a Molecular Dynamics Perspective". Paper presented in CQE Days, 2022, 2022.
  32. Maria, C.; Barros, J.; Xavier, N. M.; Shimizu, K; Freitas, Adilson A.; Schino, I.; Cantore, M.; et al. Corresponding author: Maria, C.. "Synthesis of New Purine Nucleosides as Copper Chelators and Cholinesterase Inhibitors". Paper presented in 14th National Organic Chemistry Meeting, 2022.
  33. Freitas, Adilson A.; Shimizu, Karina; Esperança, José M. S. S.; Rebelo, L. P.; Canongia Lopes, Jose Nuno. "Negative Pressure Regimes in Ionic Liquids". Paper presented in 5th ILMAT - International Conference on Ionic Liquid-Based Materials, 2019.
  34. Shimizu, Karina; Freitas, Adilson A.; Hisamitsu, S.; Yanai, N.; Kimizuka, N.; Canongia Lopes, Jose Nuno. "Ionic Liquids In Triplet-Triplet Annihilation". Paper presented in 5th ILMAT - International Conference on Ionic Liquid-Based Materials, 2019.
  35. Freitas, Adilson A.; Shimizu, Karina; Esperança, José M. S. S.; Rebelo, L. P.; Canongia Lopes, Jose Nuno. "Negative Pressure Regimes in Ionic Liquids Studied by Molecular Dynamics Simulations". Paper presented in 8th Conference on Ionic Liquids, 2019.
  36. Shimizu, Karina; Freitas, Adilson A.; Hisamitsu, S.; Yanai, N.; Kimizuka, N.; Canongia Lopes, Jose Nuno. "Modelling Photon Harvesting on Ionic Liquids Systems". Paper presented in 8th Conference on Ionic Liquids, 2019.
  37. Shimizu, Karina; Freitas, Adilson A.; Gonçalves da Silva, A. M. P. S.; Canongia Lopes, Jose Nuno. "Interaction Between Ionic Liquids and Cationic Surfactants at the Water-Air Interface". Paper presented in 27th EuCheMS Conference on Molten Salts and Ionic Liquids, 2018.
  38. Freitas, Adilson A.; Shimizu, Karina; Canongia Lopes, Jose Nuno. "Air-Water Interface Evolution in Mixtures of Ionic Liquids and Cationic Surfactants Investigated by Molecular Dynamics Simulations". Paper presented in Joint Conference of EMLG/JMLG Annual Meeting, 2018.
  39. Mão de Ferro, A.; Reis, P.; Soromenho, Mário; Bernardes, C. E. S.; Shimizu, Karina; Freitas, Adilson A.; Esperança, José M. S. S.; Canongia Lopes, Jose Nuno; Rebelo, L. P.. "Hydrophilic Bistriflimide-based Ionic Liquids". Paper presented in 27th EuCheMS Conference on Molten Salts and Ionic Liquids, 2018.
  40. Freitas, Adilson A.; Shimizu, Karina; Gonçalves da Silva, A. M. P. S.; Canongia Lopes, Jose Nuno. "Behavior of Ionic Liquid and Cationic Surfactant Mixtures at the Water-Air Interface". Paper presented in Gordon Research Conference on Ionic Liquids, 2018.
  41. Freitas, Adilson A.; Shimizu, Karina; Canongia Lopes, Jose Nuno. "Ionic liquid and Surfactant Mixture Films at the water-air interface". Paper presented in 20th Symposium On Thermophysical Properties, 2018.
  42. Freitas, Adilson A.; Shimizu, Karina; Canongia Lopes, Jose Nuno. "Effect of Water on Nanoconfinement of Ionic Liquids Studied by Molecular Dynamics Simulations". Paper presented in Faraday Discussion on Ionic Liquids: From Fundamental Properties to Practical Applications, 2017.
  43. Shimizu, Karina; Freitas, Adilson A.; Canongia Lopes, Jose Nuno. "A Short Overview of the Interface of Ionic Liquids". Paper presented in Faraday Discussion on Ionic Liquids: From Fundamental Properties to Practical Applications, 2017.
  44. Freitas, Adilson A.; Shimizu, Karina; Canongia Lopes, Jose Nuno. "Molecular Dynamics Study of a Nanoconfined Pyrrolidinium-Based Ionic Liquid". Paper presented in Thermodynamics 2017, 2017.
  45. Shimizu, Karina; Freitas, Adilson A.; Cabry, C. P.; Bruce, D. W.; Slattery, J. M.; Canongia Lopes, Jose Nuno. "Nanosegregation and Structuring of Ionic Liquids and Their Mixtures Probed by Molecular Dynamics Simulation". Paper presented in 3rd EuCheMS Congress on Green and Sustainable Chemistry, 2017.
  46. Shimizu, Karina; Freitas, Adilson A.; Cabry, C. P.; Bruce, D. W.; Slattery, J. M.; Canongia Lopes, Jose Nuno. "Ionic Liquids as Reaction Media and as a Solvent Studied by Molecular Dynamics Simulation". Paper presented in 3rd EuCheMS Congress on Green and Sustainable Chemistry, 2017.
  47. Silva, Cassio Pacheco; Freitas, Adilson A.; Silva, Gustavo Thalmer M.; Macanita, Antonio A. L.; Quina, F. H.. "Picosecond Excited State Proton Transfer Dynamics of a Pyranoflavylium Salt in Methanol-Water Mixtures". Paper presented in 28th International Conference on Photochemistry, 2017.
  48. Shimizu, Karina; Freitas, Adilson A.; Canongia Lopes, Jose Nuno. "Modeling of Triplet-Triplet Annihilation on Ionic Liquid Systems". Paper presented in 28th International Conference on Photochemistry, 2017.
  49. Shimizu, Karina; Freitas, Adilson A.; Canongia Lopes, Jose Nuno. "Complex Properties of Ionic Liquids Probed by Molecular Dynamics". Paper presented in 26th EUCHEM Conference on Molten Salts and Ionic Liquids, 2016.
  50. Shimizu, Karina; Freitas, Adilson A.; Canongia Lopes, Jose Nuno. "Properties of Ionic Liquids Studied by Molecular Dynamics". Paper presented in XII Encontro Nacional de Química-Física, 2016.
  51. Freitas, Adilson A.; Shimizu, Karina; Macanita, Antonio A. L.; Quina, F. H.. "Classical Matrix Method Coupled to Laplace Transforms as a Tool For Analysis of Complex Multiexponential Fluorescence Decays". Paper presented in XXVIth IUPAC Symposium on Photochemistry, 2016.
  52. Shimizu, Karina; Freitas, Adilson A.; Hisamitsu, S.; Yanai, N.; Kimizuka, N.; Canongia Lopes, Jose Nuno. "Ionic Liquids in Photon Harvesting". Paper presented in XXVIth IUPAC Symposium on Photochemistry, 2016.
  53. Shimizu, Karina; Freitas, Adilson A.; Canongia Lopes, Jose Nuno. "The nano-scale segregation of ionic liquids probed by molecular dynamics simulation". Paper presented in Molten Salts Discussion Group, MSDG Christmas 2016 Research Meeting, 2016.
  54. Shimizu, K; Freitas, Adilson A.; Canongia Lopes, JN. "Between a Rock and Hard Place: The Structure of 2D-Constrained Ionic Liquids". Paper presented in 26th EUCHEM Conference on Molten Salts and Ionic Liquids, 2016.
  55. Shimizu, Karina; Freitas, Adilson A.; Bernardes, C. E. S.; Pereira, C. S.; Hartmann, D.O.; Canongia Lopes, Jose Nuno. "The Complex Structure of Ionic Liquids Probed by Molecular Dynamics Simulation". Paper presented in 19th Symposium on Thermophysical Properties, 2015.
  56. Shimizu, Karina; Freitas, Adilson A.; Bernardes, C. E. S.; Canongia Lopes, Jose Nuno. "Complex structure of ionic liquids. Molecular dynamics studies with different cation-anion combinations". Paper presented in 20th European Conference on Thermophysical Properties, 2014.
  57. Freitas, Adilson A.; Shimizu, Karina; Canongia Lopes, Jose Nuno. "Nanostructural Organization in Protic Ionic Liquids Probed by Molecular Dynamics Simulations". Paper presented in Molten Salts Discussion Group Christmas Research Meeting, 2013.
  58. Freitas, Adilson A.; Quina, F. H.; Macanita, Antonio A. L.. "Femtosecond Dynamics of the Excited State Proton Transfer from a 7-Hydroxyflavylium Salt to Water probed by fluorescence upconversion". Paper presented in XXIVth IUPAC Symposium on Photochemistry, 2012.
  59. Freitas, Adilson A.; Quina, F. H.; Macanita, Antonio A. L.. "Evaluating the Energetics of the Proton Transfer for a 7-Hydroxyflavylium Salt in Water-Dioxane Mixtures". Paper presented in III Jornadas Ibéricas de Fotoquímica, 2011.
  60. Freitas, Adilson A.; Quina, F. H.; Macanita, Antonio A. L.. "Picosecond Dynamics of the Proton Transfer of a 7-Hydroxyflavylium Salt in Aqueous-Organic Solvent Mixtures". Paper presented in XXIIIrd IUPAC Symposium on Photochemistry, 2010.
  61. Freitas, Adilson A.; Shimizu, Karina; Quina, F. H.; Dias, L. G.. "Estudo via DFT da Hidrólise de Sais de Flavílio Substituídos". Paper presented in XV Simpósio Brasileiro de Química Teórica, 2009.
  62. Parreira, R.; Freitas, Adilson A.; Shimizu, Karina; Caramori, G.; Carneiro, J. W.; Dias, L. G.. "Estudo EDA-DFT da Interação entre Fulereno-Coranuleno e Fulereno-Pentaindenocoranuleno". Paper presented in XV Simpósio Brasileiro de Química Teórica, 2009.
  63. Freitas, Adilson A.; Quina, F. H.; Macanita, Antonio A. L.. "Intermediacy of Eigen Pairs in Excited State Proton Transfer". Paper presented in XXIV International Conference on Photochemisty, 2009.
  64. Rodrigues, Rita Franca; Shimizu, Karina; Freitas, Adilson A.; Kovalenko, Sergey A.; Ernsting, Nikolaus P.; Quina, F. H.; Macanita, Antonio A. L.. "Ultrafast Internal Conversion in a Model Anthocyanin-Polyphenol Complex". Paper presented in XXIInd IUPAC Symposium on Photochemistry, 2008.
  65. Quina, F. H.; Moreira Jr, P. F.; Vautier-Giongo, Carolina; Rettori, Daniel; Rodrigues, Rita Franca; Freitas, Adilson A.; Ferreira da Silva, P.; Macanita, Antonio A. L.. "The Photochemistry of Anthocyanins and Their Biological Role in Plant Tissues". Paper presented in XXIInd IUPAC Symposium on Photochemistry, 2008.
  66. Okano, L. T; Miranda, J. A.; Freitas, Adilson A.; Lima, João Carlos. "Efeito da Ramificação Polimérica Sobre a Mobilidade de Solutos Orgânicos". Paper presented in Autoorg - Encontro Sobre Estruturas Auto-organizadas em Soluções e Interfaces, 2008.
  67. Freitas, Adilson A.; Macanita, Antonio A. L.; Quina, F. H.. "Evidence For The Intermediacy of Proton Transfer Geminate Pairs at an Anionic Micellar Interface Probed by Flavylium Salts". Paper presented in IX Encontro Latino-Americano de Fotoquímica e Fotobiologia, 2008.
  68. Dias, L.G.; Freitas, Adilson A.; Shimizu, Karina; Demets, G.J.-F. "Estudo de Cucurbiturila e seus Complexos de Metais Alcalinos por Primeiros Princípios.". Paper presented in Autoorg - Encontro Sobre Estruturas Auto-organizadas em Soluções e Interfaces, 2008.
  69. Quina, F. H.; Freitas, Adilson A.; Shimizu, Karina; Rettori, Daniel; Vautier-Giongo, Carolina; Miyamoto, S.; Macanita, Antonio A. L.. "Photosensitized Generation of Singlet Oxygen by the Synthetic Anthocyanin 7-Methoxy-4-methyl-flavylium Chloride (MMF)". Paper presented in XXIII International Conference on Photochemisty, 2007.
  70. Freitas, Adilson A.; Quina, F. H.; Macanita, Antonio A. L.. "Geminate Recombination vs. Pair Dissociation at the Surface of SDS Micelles Probed with a Functionalized Flavylium Salt". Paper presented in XXIII International Conference on Photochemisty, 2007.
  71. Paulo, Luisa; Freitas, Adilson A.; Quina, F. H.; Macanita, Antonio A. L.. "Acid-Base Equilibria and Dynamics in Sodium Dodecyl Sulfate Micelles: Geminate Recombination and Effect of Charge Stabilization". Paper presented in XXIII International Conference on Photochemisty, 2007.
  72. Shimizu, Karina; Freitas, Adilson A.; Miyamoto, S.; Macanita, Antonio A. L.; Quina, F. H.; Rettori, Daniel; Vautier-Giongo, Carolina. "Geração de oxigênio singlete pelo estado excitado do 4-metil-7-metoxiflavílio (MMF), um análogo sintético de antocianinas". Paper presented in 30a Reunião Anual da Sociedade Brasileira de Química, 2007.
  73. Rettori, Daniel; Shimizu, K; Freitas, Adilson A.; Silva, V. O.; Macanita, Antonio A. L.; Quina, F. H.; Vautier-Giongo, Carolina. "Insights into the Mechanism of Protocatechuic Acid Photooxidation Mediated by the Excited-State of the Synthetic Flavylium Salt MMF". Paper presented in 17th Inter-American Photochemical Society Conference, 2006.
  74. Freitas, Adilson A.; Shimizu, K; Dias, L. G.; Macanita, Antonio A. L.; Quina, F. H.. "Ground and Excited State Species of a Flavylium Salt: 4-carboxy-7-hydroxy-4'-methoxyflavylium chloride (CHMF)". Paper presented in 17th Inter-American Photochemical Society Conference, 2006.
  75. Freitas, Adilson A.; Shimizu, K; Dias, L. G.; Quina, F. H.. "A Computational Study of Substituted Flavylium Salts and their Quinonoidal Conjugate-Bases: Electronic Transition Calculations by Semiempirical, ab initio and DFT Methods". Paper presented in 17th Inter-American Photochemical Society Conference, 2006.
  76. Shimizu, K; Freitas, Adilson A.; Macanita, Antonio A. L.; Quina, F. H.; Vautier-Giongo, Carolina; Rettori, Daniel. "Identidade de Radicais Formados Pelo Estado Excitado do Flavílio Sintético MMF em Presença de Ácido Protocatecúico". Paper presented in 29ª Reunião Anual da Sociedade Brasileira de Química, 2006.
  77. Paulo, Luisa; Freitas, Adilson A.; Shimizu, K; Quina, F. H.; Macanita, Antonio A. L.. "Novel Ground and Excited State Prototropic Reactivity of a Hydroxycarboxyflavylium Salt". Paper presented in 9th International Conference on Methods and Applications of Fluorescence - Spectroscopy, Imaging and Probes, 2005.
  78. Freitas, Adilson A.; Quina, F. H.. "Proton Transfer Dynamics In A Synthetic Anthocyanin Analog". Paper presented in 7ª Conferência Latinoamericana de Fisico-Química Orgânica, 2003.
  79. Quina, F. H.; Freitas, Adilson A.; Waissbluth, O. L.; Morales, M.. "Solubilization In Detergent-Polymer Aggregates". Paper presented in 4ª Conferência Latinoamericana de Fisico-Química Orgânica, 1998.
  80. Freitas, Adilson A.; Quina, F. H.; Carroll, F.. "Relação Entre Estrutura Química de Moléculas Orgânicas e Sua Tensão Superficial". Paper presented in 14ª Semana da Química Prof. Dr. Etelvino J. H. Bechara, 1997.
  81. Freitas, Adilson A.; Quina, F. H.; Carroll, F.. "Relação Entre Estrutura Química de Moléculas Orgânicas e Sua Tensão Interfacial com Água". Paper presented in 20ª Reunião Anual da Sociedade Brasileira de Química, 1997.
  82. Freitas, Adilson A.; Carroll, F.; Quina, F. H.. "Relação Entre Estrutura Química de Moléculas Orgânicas e Sua Tensão Interfacial com Água". Paper presented in 4º Simpósio de Iniciação Científica da Universidade de São Paulo, 1996.
  83. Freitas, Adilson A.; Quina, F. H.. "Relação Entre Estrutura Química de Moléculas Orgânicas e Sua Tensão Interfacial com Água". Paper presented in 13ª Semana da Química Professor Henrique Eisi Toma, 1996.
  84. Freitas, Adilson A.; Farah, J. P. S.; Moreira Jr, P. F.; Waissbluth, O. L.; Quina, F. H.. "Solubilization of Organic Molecules by Detergents and by Polymer-Detergent Complexes". Paper presented in 8th Inter-American Photochemical Society Conference, 1996.
  85. Freitas, Adilson A.; Quina, F. H.; Waissbluth, O. L.. "Incorporação de Solutos em Solução Micelar de Detergentes Zwitteriônicos". Paper presented in 3º Simpósio de Iniciação Científica da Universidade de São Paulo, 1995.
  86. Waissbluth, O. L.; Quina, F. H.; Freitas, Adilson A.; Okano, L. T; Rodrigues, M. A.. "Determinação da Constante de Incorporação Por Meio da Supressão de Fluorescência em Soluções Contendo Complexos SDS-PEG". Paper presented in 18ª Reunião Anual da Sociedade Brasileira de Química, 1995.
  87. Freitas, Adilson A.; Waissbluth, O. L.; Quina, F. H.. "Incorporação de Solutos em Solução Micelar". Paper presented in 2º Simpósio de Iniciação Científica da Universidade de São Paulo, 1994.
  88. Waissbluth, O. L.; Freitas, Adilson A.; Quina, F. H.. "Comparação de Micelas de Dodecil Sulfato de Sódio e Complexos de Dodecil Sulfato de Sódio-Polietilenoglicol Como Fase Móvel em Cromatografia Líquida". Paper presented in 17ª Reunião Anual da Sociedade Brasileira de Química, 1994.
Journal article
  1. Marques, Hugo; Lopes, José N. Canongia; Freitas, Adilson Alves de; Shimizu, Karina; Mendes, Pedro S. F.. "Robust Method for Property Prediction via Artificial Neural Networks: Incorporating Key Structural Features for Carbon Dioxide–Ionic Liquid Mixtures". The Journal of Physical Chemistry B 129 (2024): 286-304. https://doi.org/10.1021/acs.jpcb.4c04432.
    Open access • Published • 10.1021/acs.jpcb.4c04432
  2. Shimizu, Karina; Freitas, Adilson A.; Allred, Jacob T.; Burba, Christopher M.. "A Computational and Spectroscopic Analysis of Solvate Ionic Liquids Containing Anions with Long and Short Perfluorinated Alkyl Chains". Molecules 29 9 (2024): 2071. http://dx.doi.org/10.3390/molecules29092071.
    Open access • Published • 10.3390/molecules29092071
  3. Donato, M. T.; Colaço, Rogério; Branco, Luis; Saramago, Benilde; Canongia Lopes, JN; Shimizu, K; Freitas, Adilson A.. Corresponding author: Freitas, Adilson A.. "Molecular Interactions Between Ionic Liquid Lubricants and Silica Surface: A MD Simulation Study". J. Phys. Chem. B (2024): https://doi.org/10.1021/acs.jpcb.3c08397.
    Open access • Accepted • 10.1021/acs.jpcb.3c08397
  4. Shimizu, Karina; Watanabe, Masayoshi; Canongia Lopes, José Nuno; de Freitas, Adilson Alves. "The heterogeneous nature of the lithium-ion diffusion in highly concentrated sulfolane-based liquid electrolytes". Journal of Molecular Liquids 382 (2023): 121983. http://dx.doi.org/10.1016/j.molliq.2023.121983.
    Open access • 10.1016/j.molliq.2023.121983
  5. de Freitas, Adilson Alves; Gonçalves da Silva, Amélia M.P.S.; Canongia Lopes, José Nuno; Shimizu, Karina. "Molecular origins of nonideality in surface properties of Surfactant-Ionic liquid mixed monolayers". Journal of Molecular Liquids 382 (2023): 121984. http://dx.doi.org/10.1016/j.molliq.2023.121984.
    Open access • 10.1016/j.molliq.2023.121984
  6. Marques, Hugo; Canongia Lopes, JN; Freitas, Adilson A.; Shimizu, Karina. Corresponding author: Freitas, Adilson A.. "The Nanostructure of Alkyl-Sulfonate Ionic Liquids: Two 1-Alkyl-3-methylimidazolium Alkyl-Sulfonate Homologous Series". Molecules 28 5 (2023): 2094. http://dx.doi.org/10.3390/molecules28052094.
    Open access • Published • 10.3390/molecules28052094
  7. Schino, Ignazio; Cantore, Mariangela; de Candia, Modesto; Altomare, Cosimo D.; Maria, Catarina; Barros, João; Cachatra, Vasco; et al. "Exploring Mannosylpurines as Copper Chelators and Cholinesterase Inhibitors with Potential for Alzheimer’s Disease". Pharmaceuticals 16 1 (2022): 54. http://dx.doi.org/10.3390/ph16010054.
    Open access • Published • 10.3390/ph16010054
  8. Silva, Gustavo T. M.; Silva, Cassio P.; Silva, Karen M.; Pioli, Renan M.; Costa, Tássia S.; Marto, Vinícius V.; Freitas, Adilson A.; et al. "Fluorescence and Phosphorescence of Flavylium Cation Analogues of Anthocyanins". Photochem 2 2 (2022): 423-434. http://dx.doi.org/10.3390/photochem2020029.
    Open access • Published • 10.3390/photochem2020029
  9. Shimizu, Karina; Freitas, Adilson A.; Burba, Christopher M.. "Cation-Anion and Cation-Cation Interactions in Mixtures of Hydroxy-functionalized and Aprotic Ionic Liquids". Journal of Ionic Liquids 2 1 (2022): 100022. http://dx.doi.org/10.1016/j.jil.2022.100022.
    Open access • Published • 10.1016/j.jil.2022.100022
  10. Rodrigues, Rita F.; Freitas, Adilson A.; Canongia Lopes, JN; Shimizu, Karina. Corresponding author: Freitas, Adilson A.. "Ionic Liquids and Water: Hydrophobicity vs. Hydrophilicity". Molecules 26 23 (2021): 7159. http://dx.doi.org/10.3390/molecules26237159.
    Open access • Published • 10.3390/molecules26237159
  11. Gallo-Molina, Juan Pablo; Freitas, Adilson A.; Canongia Lopes, JN; Nopens, Ingmar; Lesage, Karel. "Molecular dynamics simulations of effective interactions among clinker minerals in aqueous solution and the structure and dynamics of the interstitial water". Materials and Structures 54 3 (2021): 133. http://dx.doi.org/10.1617/s11527-021-01731-9.
    Published • 10.1617/s11527-021-01731-9
  12. Wang, Jing; Siddique, Farhan; Freitas, Adilson A.; Silva, Cassio P.; Silva, Gustavo T. M.; Quina, Frank H.; Lischka, Hans; Aquino, Adelia J. A.. "A computational study of the ground and excited state acidities of synthetic analogs of red wine pyranoanthocyanins". Theoretical Chemistry Accounts 139 7 (2020): 117. http://dx.doi.org/10.1007/s00214-020-02633-9.
    Published • 10.1007/s00214-020-02633-9
  13. Freitas, Adilson A.; Shimizu, Karina; Dias, Luis Gustavo; Quina, Frank Herbert. "Computational insights into substituent effects on the stability and reactivity of flavylium cation analogs of anthocyanins". Arkivoc 2020 2 (2020): 146-162. http://dx.doi.org/10.24820/ark.5550190.p011.125.
    Open access • Published • 10.24820/ark.5550190.p011.125
  14. Freitas, Adilson A.; Shimizu, Karina; Canongia Lopes, JN. Corresponding author: Freitas, Adilson A.. "Bio-inspired hydrophilic bistriflimide-based ionic liquids: Molecular dynamics modeling and simulations". Journal of Molecular Liquids 301 (2020): 112402. http://dx.doi.org/10.1016/j.molliq.2019.112402.
    Published • 10.1016/j.molliq.2019.112402
  15. de Ferro, André Mão; Reis, Patrícia M.; Freitas, Adilson A.; Canongia Lopes, JN; Rebelo, Luís Paulo N.; Shimizu, Karina; Esperança, José M. S. S.. "Evidences for a Null Molar Volume Contribution by Hydroxyl Groups in Ammonium Bistriflimide-Based Ionic Liquids". Journal of Chemical & Engineering Data 64 11 (2019): 4932-4945. http://dx.doi.org/10.1021/acs.jced.9b00442.
    Published • 10.1021/acs.jced.9b00442
  16. Silva, Cassio P.; Silva, Gustavo T. M.; Costa, Tássia de Sousa; Carneiro, Vânia M. T.; Siddique, Farhan; Aquino, Adelia J. A.; Freitas, Adilson A.; et al. "Chromophores inspired by the colors of fruit, flowers and wine". Pure and Applied Chemistry 92 2 (2019): 255-263. http://dx.doi.org/10.1515/pac-2019-0226.
    Published • 10.1515/pac-2019-0226
  17. Alejo-Armijo, Alfonso; Basílio, Nuno; Freitas, Adilson A.; Maçanita, António L.; Lima, João C.; Parola, A. Jorge; Pina, Fernando. "Ground and excited state properties of furanoflavylium derivatives". Physical Chemistry Chemical Physics 21 38 (2019): 21651-21662. http://dx.doi.org/10.1039/c9cp04917g.
    Published • 10.1039/c9cp04917g
  18. Silva, Gustavo Thalmer M.; Thomas, Suma S.; Silva, Cassio Pacheco; Schlothauer, Jan C.; Baptista, Mauricio S.; Freitas, Adilson A.; Bohne, Cornelia; Quina, Frank H.. "Triplet Excited States and Singlet Oxygen Production by Analogs of Red Wine Pyranoanthocyanins". Photochemistry and Photobiology 95 1 (2018): 176-182. http://dx.doi.org/10.1111/php.12973.
    Published • 10.1111/php.12973
  19. Freitas, Adilson A.; Silva, Cassio Pacheco; Silva, Gustavo Thalmer M.; Maçanita, António L.; Quina, Frank H.. "Ground- and Excited-State Acidity of Analogs of Red Wine Pyranoanthocyanins,". Photochemistry and Photobiology 94 6 (2018): 1086-1091. http://dx.doi.org/10.1111/php.12944.
    Published • 10.1111/php.12944
  20. Freitas, Adilson A.; Shimizu, Karina; Smith, Alexander M.; Perkin, Susan; Canongia Lopes, JN. Corresponding author: Freitas, Adilson A.. "Structure and dynamics of mica-confined films of [C10C1Pyrr][NTf2] ionic liquid". The Journal of Chemical Physics 148 19 (2018): 193808. http://dx.doi.org/10.1063/1.5007809.
    Published • 10.1063/1.5007809
  21. de Ferro, A. Mão; Reis, P. M.; Soromenho, M. R. C.; Bernardes, C. E. S.; Shimizu, Karina; Freitas, Adilson A.; Esperança, J. M. S. S.; Canongia Lopes, JN; Rebelo, L. P. N.. "Designing the ammonium cation to achieve a higher hydrophilicity of bistriflimide-based ionic liquids". Physical Chemistry Chemical Physics 20 29 (2018): 19307-19313. http://dx.doi.org/10.1039/c8cp03398f.
    Published • 10.1039/c8cp03398f
  22. Freitas, Adilson A.; Silva, Cassio Pacheco; Silva, Gustavo Thalmer M.; Maçanita, António L.; Quina, Frank H.. "From vine to wine: photophysics of a pyranoflavylium analog of red wine pyranoanthocyanins". Pure and Applied Chemistry 89 12 (2017): 1761-1767. http://dx.doi.org/10.1515/pac-2017-0411.
    Published • 10.1515/pac-2017-0411
  23. Shimizu, Karina; Freitas, Adilson A.; Canongia Lopes, JN. "Structural characterization of the [CnC1im][C4F9SO3] ionic liquid series: Alkyl versus perfluoroalkyl side chains". Journal of Molecular Liquids 226 (2017): 28-34. http://dx.doi.org/10.1016/j.molliq.2016.08.014.
    Published • 10.1016/j.molliq.2016.08.014
  24. Silva, Volnir O.; Freitas, Adilson A.; Maçanita, António L.; Quina, Frank H.. "Chemistry and photochemistry of natural plant pigments: the anthocyanins". Journal of Physical Organic Chemistry 29 11 (2016): 594-599. http://dx.doi.org/10.1002/poc.3534.
    Published • 10.1002/poc.3534
  25. Costa, Damien; Galvão, Adelino M.; Di Paolo, Roberto E.; Freitas, Adilson A.; Lima, João C.; Quina, Frank H.; Maçanita, António L.. "Photochemistry of the hemiketal form of anthocyanins and its potential role in plant protection from UV-B radiation". Tetrahedron 71 20 (2015): 3157-3162. http://dx.doi.org/10.1016/j.tet.2014.06.092.
    Published • 10.1016/j.tet.2014.06.092
  26. Coutinho, Isabel B.; Freitas, Adilson A.; Maçanita, António L.; Lima, J.C.. "Effect of water content on the acid–base equilibrium of cyanidin-3-glucoside". Food Chemistry 172 (2015): 476-480. http://dx.doi.org/10.1016/j.foodchem.2014.09.060.
    Published • 10.1016/j.foodchem.2014.09.060
  27. Shimizu, Karina; Tariq, Mohammad; Freitas, Adilson A.; Pádua, Agílio A. H.; Canongia Lopes, JN. "Self-Organization in Ionic Liquids: From Bulk to Interfaces and Films". Journal of the Brazilian Chemical Society 27 2 (2015): 349-362. http://dx.doi.org/10.5935/0103-5053.20150274.
    Open access • Published • 10.5935/0103-5053.20150274
  28. Freitas, Adilson A.; Santos, R. L.; Colaço, R.; Bayão Horta, R.; Canongia Lopes, JN. "From lime to silica and alumina: systematic modeling of cement clinkers using a general force-field". Physical Chemistry Chemical Physics 17 28 (2015): 18477-18494. http://dx.doi.org/10.1039/c5cp02823j.
    10.1039/c5cp02823j
  29. Shimizu, Karina; Freitas, Adilson A.; Atkin, Rob; Warr, Gregory G.; FitzGerald, Paul A.; Doi, Hiroyuki; Saito, Soshi; et al. "Structural and aggregate analyses of (Li salt + glyme) mixtures: the complex nature of solvate ionic liquids". Physical Chemistry Chemical Physics 17 34 (2015): 22321-22335. http://dx.doi.org/10.1039/c5cp03414k.
    Published • 10.1039/c5cp03414k
  30. Freitas, Adilson A.; Quina, Frank H.; Maçanita, António A. L.. Corresponding author: Freitas, Adilson A.. "Femtosecond and Temperature-Dependent Picosecond Dynamics of Ultrafast Excited-State Proton Transfer in Water–Dioxane Mixtures". The Journal of Physical Chemistry A 118 45 (2014): 10448-10455. http://dx.doi.org/10.1021/jp504189m.
    Published • 10.1021/jp504189m
  31. Freitas, Adilson A.; Shimizu, Karina; Canongia Lopes, JN. "Complex Structure of Ionic Liquids. Molecular Dynamics Studies with Different Cation–Anion Combinations". Journal of Chemical & Engineering Data 59 10 (2014): 3120-3129. http://dx.doi.org/10.1021/je500197x.
    Published • 10.1021/je500197x
  32. Freitas, Adilson A.; Maçanita, António A. L.; Quina, Frank H.. Corresponding author: Freitas, Adilson A.. "Improved analysis of excited state proton transfer kinetics by the combination of standard and convolution methods". Photochemical & Photobiological Sciences 12 5 (2013): 902-910. http://dx.doi.org/10.1039/c3pp25445c.
    Published • 10.1039/c3pp25445c
  33. Freitas, Adilson A.; Quina, Frank H.; Maçanita, António A. L.. Corresponding author: Freitas, Adilson A.. "Picosecond Dynamics of Proton Transfer of a 7-Hydroxyflavylium Salt in Aqueous–Organic Solvent Mixtures". The Journal of Physical Chemistry A 115 40 (2011): 10988-10995. http://dx.doi.org/10.1021/jp2069754.
    Published • 10.1021/jp2069754
  34. Freitas, Adilson A.; Dias, Luis G.; Maçanita, António A.L.; Quina, Frank H.. Corresponding author: Freitas, Adilson A.. "Substituent effects on the pH-dependent multiequilibria of flavylium salt analogs of anthocyanins". Journal of Physical Organic Chemistry 24 12 (2011): 1201-1208. http://dx.doi.org/10.1002/poc.1847.
    Published • 10.1002/poc.1847
  35. Moraes, Marli L.; Gomes, Paulo J.; Ribeiro, Paulo A.; Vieira, Pedro; Freitas, Adilson A.; Köhler, Ralf; Oliveira, Osvaldo N.; Raposo, Maria. "Polymeric scaffolds for enhanced stability of melanin incorporated in liposomes". Journal of Colloid and Interface Science 350 1 (2010): 268-274. http://dx.doi.org/10.1016/j.jcis.2010.06.043.
    Published • 10.1016/j.jcis.2010.06.043
  36. Freitas, Adilson A.; Quina, Frank H.; Fernandes, Ana C.; Maçanita, António A. L.. "Picosecond Dynamics of the Prototropic Reactions of 7-Hydroxyflavylium Photoacids Anchored at an Anionic Micellar Surface". The Journal of Physical Chemistry A 114 12 (2010): 4188-4196. http://dx.doi.org/10.1021/jp100281u.
    Published • 10.1021/jp100281u
  37. Quina, Frank H.; Moreira, Paulo F.; Vautier-Giongo, Carolina; Rettori, Daniel; Rodrigues, Rita F.; Freitas, Adilson A.; Silva, Palmira F.; Maçanita, António L.. "Photochemistry of anthocyanins and their biological role in plant tissues". Pure and Applied Chemistry 81 9 (2009): 1687-1694. http://dx.doi.org/10.1351/pac-con-08-09-28.
    Published • 10.1351/pac-con-08-09-28
  38. Rodrigues, Rita França; Ferreira da Silva, Palmira; Shimizu, Karina; Freitas, Adilson A.; Kovalenko, Sergey A.; Ernsting, Nikolaus P.; Quina, Frank H.; Maçanita, António. "Ultrafast Internal Conversion in a Model Anthocyanin-Polyphenol Complex: Implications for the Biological Role of Anthocyanins in Vegetative Tissues of Plants". Chemistry - A European Journal 15 6 (2009): 1397-1402. http://dx.doi.org/10.1002/chem.200801207.
    Published • 10.1002/chem.200801207
  39. Freitas, Adilson A.; Shimizu, Karina; Dias, Luís G.; Quina, Frank H.. "A computational study of substituted flavylium salts and their quinonoidal conjugate-bases: S0 -> S1 electronic transition, absolute pKa and reduction potential calculations by DFT and semiempirical methods". Journal of the Brazilian Chemical Society 18 8 (2007): 1537-1546. http://dx.doi.org/10.1590/s0103-50532007000800014.
    Open access • Published • 10.1590/s0103-50532007000800014
  40. Freitas, Adilson A.; Paulo, Luisa; Maçanita, Antonio L.; Quina, Frank H.. "Acid-Base Equilibria and Dynamics in Sodium Dodecyl Sulfate Micelles:¿ Geminate Recombination and Effect of Charge Stabilization". Langmuir 22 19 (2006): 7986-7993. http://dx.doi.org/10.1021/la0608314.
    10.1021/la0608314
  41. Paulo, Luísa; Freitas, Adilson A.; Ferreira da Silva, Palmira; Shimizu, Karina; Quina, Frank H.; Maçanita, António L.. "Novel Ground- and Excited-State Prototropic Reactivity of a Hydroxycarboxyflavylium Salt". The Journal of Physical Chemistry A 110 6 (2006): 2089-2096. http://dx.doi.org/10.1021/jp054038f.
    10.1021/jp054038f
  42. Shimizu, Karina; Freitas, Adilson A.; Farah, J. P. S.; Dias, L. G.. "Predicting Hydration Free Energies of Neutral Compounds by a Parametrization of the Polarizable Continuum Model". The Journal of Physical Chemistry A 109 49 (2005): 11322-11327. http://dx.doi.org/10.1021/jp054673l.
    10.1021/jp054673l
  43. Ferreira da Silva, Palmira; Lima, João C.; Freitas, Adilson A.; Shimizu, Karina; Maçanita, Antonio L.; Quina, Frank H.. "Charge-Transfer Complexation as a General Phenomenon in the Copigmentation of Anthocyanins". The Journal of Physical Chemistry A 109 32 (2005): 7329-7338. http://dx.doi.org/10.1021/jp052106s.
    10.1021/jp052106s
  44. Vautier-Giongo, Carolina; Yihwa, Chang; Moreira,, Paulo F.; Lima, João C.; Freitas, Adilson A.; Alves, Marilene; Quina, Frank H.; Maçanita, Antonio L.. "Manipulation of the Reactivity of a Synthetic Anthocyanin Analogue in Aqueous Micellar Media". Langmuir 18 26 (2002): 10109-10115. http://dx.doi.org/10.1021/la026336z.
    10.1021/la026336z
  45. Melo, Eurico; Freitas, Adilson A.; Yihwa, Chang; Quina, Frank H.. "On the Significance of the Solubilization Power of Detergents". Langmuir 17 26 (2001): 7980-7981. http://dx.doi.org/10.1021/la0155606.
    10.1021/la0155606
  46. Freitas, Adilson A.; Quina, Frank H.; Carroll, Felix A.. "A Linear Free Energy Analysis of the Surface Tension of Organic Liquids". Langmuir 16 16 (2000): 6689-6692. http://dx.doi.org/10.1021/la000289y.
    10.1021/la000289y
  47. Freitas, Adilson A.; Quina, Frank H.; Carroll, Felix A.. "Estimation of Water-Organic Interfacial Tensions. A Linear Free Energy Relationship Analysis of Interfacial Adhesion". The Journal of Physical Chemistry B 101 38 (1997): 7488-7493. http://dx.doi.org/10.1021/jp970927u.
    10.1021/jp970927u
Magazine article
  1. Frank H. Quina; Freitas, Adilson A.; Maçanita, António; Ferreira da Silva, Palmira; Lima, João Carlos. "The (Photo)Chemistry of Anthocyanins", The Spectrum, 2006, https://www.bgsu.edu/arts-and-sciences/center-for-photochemical-sciences/the-spectrum.html.
Activities

Oral presentation

Presentation title Event name
Host (Event location)
2023 Ionic Liquids at Interfaces: Probing their Structure and Interactions 9th Congress in Ionic Liquids (COIL-9)
(Lyon, France)
2022 The Acid-Base Properties of Ground and Excited States of Anthocyanins and their Flavylium Cation Analogs 15th Latin American Conference on Physical Organic Chemistry (CLAFQO-15)
(Florianopolis, Brazil)
2018/11/04 Energy Harvesting and Storage Using Task-Specific Ionic Liquids Joint Conference of EMLG/JMLG Annual Meeting
European/Japanese Molecular Liquids Group (Nagóia, Japan)
2018/03/18 From Cnidaria to Mollusca: Bulk and surface structuration in Ionic Liquids 255th ACS National Meeting & Exposition
American Chemical Society (Nova Orleães, United States)
2008/07/01 Breakdown of the Linear Free Energy (LSER) Approach for Correlating Solubilization in Micelles with Distinct Solubilization Sites 17th International Symposium on Surfactants In Solution
(Berlim, Germany)
2003/06/01 On The Origin Of Micellar Effects On Acid-Base Equilibria 7ª Conferência Latinoamericana de Fisico-Química Orgânica
(Florianópolis, Brazil)
2002/07/01 Dynamics Of Ground And Excited State Protonation Equilibria Of Anthocyanins In Micellar Media II Encuentro Latinoamericano De Fotoquímica Y Fotobiología
(Viña del Mar, Chile)
1995/12/17 Why do Molecules Solubilize in Micelles? American Chemical Society - International Chemical Congress of Pacific Basin Societies
American Chemical Society (Honolulu, United States)
1995/10/01 Relação Entre Estrutura Química de Moléculas Orgânicas e Sua Tensão Interfacial com Água 5º Simpósio de Iniciação Científica da Universidade de São Paulo
Universidade de São Paulo (São Paulo, Brazil)
1995/08/15 Estrutura Molecular e Solubilização em Agregados de Tensoativos Academia Brasileira de Ciências, Sessão Regular
Academia Brasileira de Ciências (São Paulo, Brazil)
1995/04/10 Why do Organic Molecules Solubilize in Micelles? 3ª Conferência Latinoamericana de Físico-Química Orgânica
(Florianópolis, Brazil)
1994/05/02 Using Linear Solvation Free Energy Relationships to Understand Solubilization in Organized Media 2nd Workshop on Chemical Structure and Biological Activity
Sociedade Brasileira de Química (São Paulo, Brazil)

Supervision

Thesis Title
Role 		Degree Subject (Type)
Institution / Organization
2024/02/01 - 2024/10/31 Zwitterionic compounds derived from structural motifs of ionic liquids: computational insights into green and sustainable processes
Supervisor of Tomás Teodoro de Carvalho
 chemical engineering (Master)
Universidade de Lisboa Instituto Superior Técnico, Portugal, Portugal
2024/02/01 - 2024/10/31 Powering the Future: A Computational Exploration of Lithium and Sodium Salts for Better Energy Storage and Ion Mobility
Supervisor of Catarina Isabel Sousa da Silva
 chemical engineering (Master)
Universidade de Lisboa Instituto Superior Técnico, Portugal, Portugal

Jury of academic degree

Topic
Role 		Candidate name (Type of degree)
Institution / Organization
2021/01/14 Langmuir Monolayers of Perfluorinated Alcohols: A Molecular Dynamics Approach
(Thesis) Main arguer
 Duarte Coutinho de Almeida Vila Nova (Master)
Universidade de Lisboa Instituto Superior Técnico, Portugal
2020/12/07 Novel designable and biocompatible solvents: biodegradability, synthesis and application
(Thesis) Arguer
 Lois Morandeira Conde (PhD)
Universidade de Vigo Escola de Enxeñería Industrial, Spain
2016/09 New Artificial Blood Substitutes using Fluorinated Ionic Liquids
(Thesis) Arguer
 Ferreira, Margarida Lourenço (Master)
Universidade Nova de Lisboa Instituto de Tecnologia Química e Biológica, Portugal

Ad Hoc journal article review

Journal title (ISSN) Publisher
2024 - Current Chemical Physics (1873-4421) Elsevier
2024 - Current Micromachines (2072-666X) MDPI
2024 - Current International Journal of Molecular Sciences (1422-0067) MDPI
2024 - Current Pharmaceutics (1999-4923) MDPI
2024 - Current Journal of Molecular Graphics and Modelling (1093-3263) Elsevier
2024 - Current Chemistry (2624-8549) MDPI
2023/05/01 - Current New Journal of Chemistry (1144-0546) Royal Society of Chemistry
2023/05/01 - Current International Journal of Biological Macromolecules (0141-8130) Elsevier
2023/05/01 - Current Cell Reports Physical Science (2666-3864) Cell Press
2023/05/01 - Current Liquids (2673-8015) MDPI
2022/06/01 - Current Advanced Theory and Simulations (2513-0390) Wiley-VCH GmbH, Weinheim
2022/01/05 - Current Journal of Ionic Liquids (2772-4220) Elsevier
2021/12/01 - Current Energies (1996-1073 ) MDPI
2021/07/01 - Current Frontiers in Nutrition (2296-861X) Frontiers Media SA
2021/05/01 - Current Journal of the Chemical Society of Pakistan (0253-5106) Chemical Society of Pakistan
2020/12/01 - Current Surfaces and Interfaces (2468-0230) Elsevier
2020/02/01 - Current Food Chemistry (0308-8146) Elsevier
2019/06/01 - Current Frontiers in Chemistry (2296-2646) Frontiers Media SA
2019/04/01 - Current Journal of the Brazilian Chemical Society (0103-5053) Brazilian Chemical Society (SBQ)
2016/03/01 - Current ACS Omega (2470-1343) American Chemical Society
2015/03/01 - Current Fluid Phase Equilibria (0378-3812) Elsevier
2015/03/01 - Current Arabian Journal of Chemistry (1878-5352) Elsevier
2014/06/01 - Current Journal of Molecular Liquids (0167-7322) Elsevier
2014/04/01 - Current Molecules (1420-3049) MDPI AG
2010/04/01 - Current Langmuir (1520-5827) American Chemical Society

Mentoring / Tutoring

Topic Student name
2023/03/01 - 2023/07/31 Training course in molecular dynamics (5 months) Stefano Russo
2019 - 2019 Training Course in Molecular Dynamics Lois Morandeira Conde
2015 - 2016 Training Course in Molecular Dynamics of Amorphous and Crystalline Solid Materials Patrizia Paradiso
2014 - 2014 Training Course in Molecular Dynamics of C-S-H Compositions Diana Santos
2014 - 2014 Training Course in Molecular Dynamics of C-S-H Compositions Marisa Pardal
2008 - 2008 Training Course in Time-Correlated Single Photon Counting Technique João Pina
Distinctions

Award

2024 Outstanding Teacher DEQ 2023/2024
2024 Honourable Mention for poster presentation at the 7th Iberoamerican Meeting on Ionic Liquids (IMIL)
2024 Best Flash Presentation Award at the 7th Iberoamerican Meeting on Ionic Liquids (IMIL)
2023 Scholarship to attend the Innovation and Science Diplomacy School (InnSciD SP 2023)
2023 Outstanding Teacher DEQ 2022/2023

Other distinction

2024 Invited talk to Lightning Session Presentation: Faraday Discussion on Dense Ionic Fluids 2024
2024 Paper highlighted on the cover of the J. Phys. Chem. B Special Issue COIL-9
2019 List of most accessed papers of J. Phys. Org. Chem. from 10/2018 to 09/2019: J. Phys. Org. Chem. 2016, 29, 594-599
John Wiley & Sons Ltd, United Kingdom
2018 Paper highlighted on the cover: Phys. Chem. Chem. Phys. 2018, 20(29), 19307-19313
Royal Society of Chemistry, United Kingdom
2018 Paper highlighted as "Editor's Pick" on the Journal's website: J. Chem. Phys. 148, 193808 (2018)
AIP Publishing LLC, United States
2017 List of most accessed papers of J. Phys. Org. Chem. from 09/2016 to 08/2017: J. Phys. Org. Chem. 2016, 29, 594-599
John Wiley & Sons Ltd, United Kingdom
2017 Invited talk to Lightning Session Presentation: Faraday Discussion on Ionic Liquids 2017
Royal Society of Chemistry, United Kingdom
2017 Paper selected as part of the “Virtual Thematic Collection on Nanoscience 2016-2017”: J. Braz. Chem. Soc. 2016, 27, 349-362.
Sociedade Brasileira de Química, Brazil
2014 Paper highlighted on the cover: J. Phys. Chem. A 2014, 118(45), 10448-10455
American Chemical Society, United States
2014 Paper highlighted on the cover: J. Chem. Eng. Data 2014, 59(10), 3120-3129
American Chemical Society, United States