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Jorge Manuel Campos Marques é licenciado em Química pela Universidade de Coimbra (1991) e concluiu o Doutoramento em Química (especialidade de Química Teórica) em 1995 pela mesma universidade. É Professor Associado no Departamento de Química da Universidade de Coimbra, onde tem lecionado inúmeras disciplinas. Criou e leciona em colaboração um curso de ensino a distância não conferente de grau. Orientou ou coorientou vários estudantes, incluindo trabalhos de pós-doutoramento, teses de doutoramento e mestrado, e estágios de final de licenciatura. Publicou 80 artigos em revistas científicas e possui 4 capítulos em livros. Desenvolveu vários programas de computador de interesse científico, tendo sido registado um deles como objeto de propriedade intelectual em coautoria. Organizou 18 eventos. Foi investigador responsável em 2 projetos financiados pela Fundação para a Ciência e a Tecnologia e participa ou participou como membro de equipa em muitos outros. Os seus interesses científicos inserem-se na área da Química, com especial ênfase na Química Computacional. Atualmente a sua investigação centra-se em três pontos principais: (i) modelação e simulação de sistemas químicos com interesse ambiental e/ou relevantes para a saúde humana; (ii) estrutura, energética e termodinâmica de agregados atómicos, moleculares e coloidais; (iii) desenvolvimento de ferramentas computacionais de interesse científico e didático.
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Identification

Personal identification

Full name
Jorge Manuel Campos Marques

Citation names

  • Marques, J. M. C.
  • Marques, Jorge M. C.

Author identifiers

Ciência ID
B519-A493-9644
ORCID iD
0000-0002-8124-3156

Websites

Knowledge fields

  • Exact Sciences - Chemical Sciences

Languages

Language Speaking Reading Writing Listening Peer-review
Portuguese (Mother tongue) Advanced (C1) Advanced (C1) Advanced (C1) Advanced (C1)
Spanish; Castilian Intermediate (B1) Intermediate (B1) Beginner (A1) Advanced (C1)
Italian Beginner (A1) Intermediate (B1) Beginner (A1) Intermediate (B1)
English Intermediate (B1) Advanced (C1) Advanced (C1) Intermediate (B1)
French Intermediate (B1) Advanced (C1) Intermediate (B1) Intermediate (B1)
Education
Degree Classification
1991 - 1995
Concluded
 Doutoramento em Química (Doutoramento)
Major in Química Teórica
Universidade de Coimbra, Portugal
"Colisões moleculares em sistemas reactivos e o problema da energia de ponto-zero em dinâmica clássica" (THESIS/DISSERTATION)
 Distinção e Louvor
1987 - 1991
Concluded
 Química (Licenciatura)
Major in Ramo Científico
Universidade de Coimbra, Portugal
"Estudos teóricos de dinâmica molecular: o sistema O+OH" (THESIS/DISSERTATION)
 16 valores
Affiliation

Teaching in Higher Education

Category
Host institution 		Employer
2023/12/17 - Current Associate Professor (University Teacher) Universidade de Coimbra, Portugal
Universidade de Coimbra Departamento de Química, Portugal
2000/04/17 - 2023/12/16 Assistant Professor (University Teacher) Universidade de Coimbra, Portugal
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
1997/05 - 2000/04 Assistant (University Teacher) Universidade de Coimbra, Portugal
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
1995 - 1996/05 Trainee Assistant (University Teacher) Universidade de Coimbra, Portugal
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal
1991 - 1991 Tutor (University Teacher) Universidade de Coimbra, Portugal
Projects

Grant

Designation Funders
2010/05 - 2013/10 High-Performance Computing over the Large-Scale Internet
102212
Provided by PTCRIS: 102212
 Fundação para a Ciência e a Tecnologia, I.P.
2010/04 - 2013/07 Interactions in polyelectrolyte complexes: simulation and experiment
101442
Provided by PTCRIS: 101442
 Fundação para a Ciência e a Tecnologia, I.P.
2009/01 - 2012/06 Theoretical and computational studies of dissociation reactions occurring in hyperthermal conditions: from small ionic systems to clusters
Provided by PTCRIS: 69422
69422
 Fundação para a Ciência e a Tecnologia, I.P.
2005/11 - 2008/10 Theoretical environmental chemistry
60261
Provided by PTCRIS: 60261
 Fundação para a Ciência e a Tecnologia, I.P.
2005/07 - 2008/09 Development of New Evolutionary Computation Approaches for Applications in Theoretical Chemistry
Provided by PTCRIS: 55951
55951
 Fundação para a Ciência e a Tecnologia, I.P.
2005/06 - 2006/12 Quantum chemistry within the Born-Oppenheimer aproximation and beyond: From first principles to predicting capability
60501
Provided by PTCRIS: 60501
 Fundação para a Ciência e a Tecnologia, I.P.

Contract

Designation Funders
2021/01/01 - 2021/06/30 Microsolvation of ions in atomic and molecular solvents
CPCA_A2_7083_2020
Principal investigator
Fundação para a Ciência e a Tecnologia

Fundacao para a Computacao Cientifica Nacional
Ongoing
2017/04/01 - 2020/06/30 Como PROTEGER EM SIMULTÂNEO ÁGUA, SOLOS E PRODUÇÃO DE PLANTAS
WaterJPI/0006/2016
Universidade de Coimbra, Portugal

Universidade de Coimbra Centro de Química de Coimbra, Portugal
Fundação para a Ciência e a Tecnologia
Ongoing
2016/03 - 2018/07 Study of the energetic landscapes of atomic clusters by applying novel bio-inspired algorithms
2984/DRI
88887.125439/2016-00/CAPES
Principal investigator
Fundação para a Ciência e a Tecnologia
Concluded
Outputs

Publications

Book chapter
  1. Marques, Jorge M.C.. Corresponding author: Marques, Jorge M.C.. "Modeling Microsolvation Features Involving Clusters". In Comprehensive Computational Chemistry, edited by M. Yáñez; R. J. Boyd, 509-522. Oxford, United Kingdom: Elsevier, 2024.
    Published • 10.1016/b978-0-12-821978-2.00143-4
  2. Cova, Tânia F.G.G.; Cruz, Sandra M.A.; Valente, Artur J.M.; Abreu, Paulo E.; Marques, Jorge M.C.; Pais, Alberto A.C.C.. "Aggregation of Cyclodextrins: Fundamental Issues and Applications". In Cyclodextrin - A Versatile Ingredient. InTech, 2018.
    10.5772/intechopen.73532
  3. Marques, Jorge Manuel Campos. "Revealing Energy Landscapes of Atomic Clusters by Applying Adaptive Bioinspired Algorithms". In Physical Chemistry for Chemists and Chemical Engineers Multidisciplinary Research Perspectives, 47-74. New York: Apple Academic Press, 2018.
    Published
  4. Pereira, F. B.; Marques, J. M. C.; Leitao, T.; Tavares, J.. "Advances in Metaheuristics for Hard Optimization". In Advances in Metaheuristics for Hard Optimization, 223-250. .: Spinger-Verlag, 2008.
    Published
Conference paper
  1. Pereira, Francisco B.; Marques, Jorge M. C.. "Towards an effective evolutionary approach for binary Lennard-Jones clusters". Paper presented in 2010 IEEE Congress on Evolutionary Computation (CEC), Barcelona, Spain, 2010.
    Published • 10.1109/CEC.2010.5586220
  2. Pereira, Francisco B.; Marques, Jorge M.C.. "A Hybrid Evolutionary Algorithm for Cluster Geometry Optimization: The Importance of Structural Elitism". Paper presented in 2008 8th International Conference on Hybrid Intelligent Systems (HIS), Barcelona, Spain, 2008.
    Published • 10.1109/HIS.2008.98
  3. Pereira, Francisco B.; Marques, Jorge M.C.. "A Self-Adaptive Evolutionary Algorithm for Cluster Geometry Optimization". Paper presented in 2008 8th International Conference on Hybrid Intelligent Systems (HIS), Barcelona, Spain, 2008.
    Published • 10.1109/HIS.2008.96
  4. Pereira, F.B.; Marques, J.M.C.; Leitão, T.; Tavares, J.. "Analysis of locality in hybrid evolutionary cluster optimization". 2006.
Conference poster
  1. Santos, J. R. C.; Abreu, P. E.; Marques, J. M. C.. "Exploring the interaction of Imidacloprid with the Acetylcholine-Binding Protein from Aplysia californica by employing computational techniques". Paper presented in COSY COST Training School – Multiscale modeling of the properties of compounds: From isolated molecules to 3D materials relevant for industrial and astrophysical applications, 2023.
  2. Sousa, J. F. M.; Matias, P.; Bernardino, E.; Murtinho, Dina; Valente, A.J.M.; Abreu, P. E.; Marques, J. M. C.. "Removal of copper ions from aqueous solution by using reduced chitosan". Paper presented in XXVIII Encontro Nacional da SPQ, 2023.
  3. Santos, J. R. C.; Abreu, P. E.; Marques, J. M. C.. "Interaction of acetylcholine-binding protein from Aplysia californica with Imidacloprid: a computational investigation". Paper presented in XXVIII Encontro Nacional da SPQ, 2023.
  4. Santos, J. R. C.; Abreu, P. E.; Marques, J. M. C.. "Investigation of curcumin and piperine aggregation in polar media by molecular dynamics simulations". Paper presented in Cluster Meeting 2023, 2023.
  5. Joana R. C. Santos; Marques, Jorge M. C. ; Abreu, Paulo E.. "Aggregation of curcumin and piperine mixtures in different polar media investigated by Molecular Dynamics simulations". Paper presented in Cluster Meeting 2023, 2023.
  6. Sousa, J. F. M.; Matias, P.; Bernardino, E.; Murtinho, Dina; Valente, A.J.M.; Abreu, P. E.; Marques, J. M. C.. "Reduced chitosan for copper ions removal from aqueous solutions". Paper presented in 15th National Physical Chemistry Meeting, 2023.
  7. Santos, J. R. C.; Abreu, P. E.; Marques, J. M. C.. "Investigation of curcumin and piperine aggregation in polar media by molecular dynamics simulations". Paper presented in 15th National Physical Chemistry Meeting, 2023.
  8. J.R.C. Santos; P.E. Abreu; J.M.C. Marques. "On the calculation of diffusion coefficients of pesticides by employing molecular dynamics simulations". Paper presented in Coimbra Chemistry Centre Day, 2021.
  9. J.M.C. Marques. "State of the art methods to discover low-energy chemical structures: from atomic clusters to microsolvation". Paper presented in Coimbra Chemistry Centre Day, 2021.
  10. C.F.O. Correia; E. Maçôas; J.G.M. Martinho; Marques, Jorge Manuel Campos. "Bottom-up carbon dots: sensing and imaging". Paper presented in 14º Encontro Nacional de Química Física, 2021.
  11. G. Moço; A.M.T.D.P.V. Cabral; A.C.F. Ribeiro; Valente, A.J.M.; P.E. Abreu; J.R.C. Santos; Marques, J.M.C.; M.M. Rodrigo; M.A. Esteso. "Effect of sodium chloride on the behavior of the lactose in aqueous solution studied from diffusion experiments and molecular dynamics simulations". Paper presented in 14º Encontro Nacional de Química Física, 2021.
  12. C.V.M. Silva; J.R.C. Santos; M.M. Rodrigo; A.C.F. Ribeiro; G. Moço; A.M.T.D.P.V. Cabral; Valente, A.J.M.; et al. "Insight into the Interaction of NaCl with sugars from computer simulations". Paper presented in XXI EuroFoodChem Conference, 2021.
  13. Joana Rita Cerveira Santos; P.E. Abreu; Marques, Jorge Manuel Campos. "On the calculation of diffusion coefficients of pesticides by employing molecular dynamics simulations". Paper presented in 14º Encontro Nacional de Química Física, 2021.
  14. Jesus, W. S.; F. V. Prudente; Marques, Jorge Manuel Campos ; F.B. Pereira. "Assessing the DFT low-energy landscapes of Li + Krn clusters by employing machine learning techniques". Paper presented in 14º Encontro Nacional de Química Física, 2021.
  15. G. Moço; A.M.T.D.P.V. Cabral; A.C.F. Ribeiro; Valente, A.J.M.; P.E. Abreu; J.R.C. Santos; Marques, Jorge Manuel Campos ; M.M. Rodrigo; M.A. Esteso. "Effect of sodium chloride on the behavior of the lactose in aqueous solution studied from diffusion experiments and molecular dynamics simulations". Paper presented in 14º Encontro Nacional de Química Física, 2021.
  16. Marques, Jorge Manuel Campos. "Application of evolutionary algorithms to aid in the design of materials". Paper presented in XXVI Encontro Nacional da Sociedade Portuguesa de Química, 2019.
  17. Marques, Jorge Manuel Campos. "Application of evolutionary algorithms to solve difficult problems in physical chemistry: geometry optimization and fitting". Paper presented in XIII Encontro Nacional de Química Física/II Encontro de Química Computacional, 2018.
  18. F.G.A. Estrada; A.J.M. Valente; Marques, Jorge Manuel Campos. "Assessing the affinity between polymers and pesticides by molecular dynamics simulations". Paper presented in XIII Encontro Nacional de Química Física/II Encontro de Química Computacional, 2018.
  19. W.S. Jesus; Marques, Jorge Manuel Campos ; F.V. Prudente; F.B. Pereira. "On the effectiveness of DFT approaches for assessing the structure and energetics of Li+Krn clusters". Paper presented in MOLIM Workshop on Intermolecular Interactions, 2017.
  20. Marques, Jorge Manuel Campos. "Solving Difficult Optimization Problems in Chemistry with Evolutionary Algorithms". Paper presented in XII Encontro Nacional de Química Física, 2016.
  21. W.S. Jesus; F.V. Prudente; Marques, Jorge Manuel Campos ; F.B. Pereira. "Estudo da microsolvatação do íon Li+ pelo gás raro Kr: Construção da Superfície de Energia Potencial do sistema Li+Kr2". Paper presented in XIII Workshop em Física Molecular e Espectroscopia, 2016.
  22. V.R.G. Cacho; Marques, Jorge Manuel Campos. "Global minimum structures of NaK alloy clusters by employing an evolutionary algorithm". Paper presented in XXIV Encontro Nacional da Sociedade Portuguesa de Química, 2015.
  23. Marques, Jorge Manuel Campos. "Global geometry optimization with evolutionary algorithms: application to atomic, molecular and colloidal clusters". Paper presented in XXIV Encontro Nacional da Sociedade Portuguesa de Química, 2015.
  24. Marques, Jorge Manuel Campos ; R.D. Oliveira. "Structure of colloidal clusters from searching with global optimization methods". Paper presented in 20th International Symposium on Surfactants in Solution (SIS 2014), 2014.
  25. Marques, Jorge Manuel Campos. "Microsolvation of alkali ions with polar and non-polar molecules". Paper presented in XI Encontro Nacional de Química-Física, 2013.
  26. E.S. Monteiro; Marques, Jorge Manuel Campos. "Monte Carlo simulation of Ni and Ag clusters: structure and thermodynamics". Paper presented in XI Encontro Nacional de Química-Física, 2013.
  27. E.S. Monteiro; Marques, Jorge Manuel Campos. "Structural and thermodynamic properties of metal clusters from Monte Carlo simulations". Paper presented in XXIII Encontro Nacional da Sociedade Portuguesa de Química, 2013.
  28. R.D. Oliveira; Marques, Jorge Manuel Campos. "Modeling colloidal clusters with short-ranged Morse potentials: energetics and structure". Paper presented in XXIII Encontro Nacional da Sociedade Portuguesa de Química, 2013.
  29. Zanvettor, C.M.A.; Marques, Jorge Manuel Campos. "Global optimization study of bimetallic clusters: geometry, energetics and site occupancy". Paper presented in XXIII Encontro Nacional da Sociedade Portuguesa de Química, 2013.
  30. Marques, Jorge Manuel Campos. "State of the art methods to discover low-energy chemical structures: from atomic clusters to microsolvation". Paper presented in Electronic Structure: Principles and Applications (ESPA), 2012.
  31. Marques, Jorge Manuel Campos ; J.L. Llanio-Trujillo; P.E. Abreu; F.B. Pereira. "SAICS: Superimposing algorithm for the identification of chiral structures". Paper presented in 11th Iberian Joint Meeting on Atomic and Molecular Physics, 2011.
  32. Marques, Jorge Manuel Campos. "Discovering low-energy structures of atomic and molecular clusters". Paper presented in The Fifth International Symposium "Atomic Cluster Collisions" (ISACC), 2011.
  33. Marques, Jorge Manuel Campos ; J.L. Llanio-Trujillo; P.E. Abreu; F.B. Pereira. "Superimposing algorithm for the identification of chiral structures (SAICS): application to clusters". Paper presented in The Fifth International Symposium "Atomic Cluster Collisions" (ISACC), 2011.
  34. Marques, Jorge Manuel Campos ; J.L. Llanio-Trujillo; F.B. Pereira. "Generating low-energy structures of clusters with evolutionary algorithms and electronic-structure calculations". Paper presented in Electronic Structure: Principles and Applications (ESPA), 2010.
  35. Marques, Jorge Manuel Campos ; J.L. Llanio-Trujillo; F.B. Pereira. "Global geometry optimization of molecular clusters: the microsolvation of Ca2+ with methanol". Paper presented in 10th European Conference on Atomic and Molecular Physics (ECAMP), 2010.
  36. Marques, Jorge Manuel Campos ; J.L. Llanio-Trujillo; F.B. Pereira. "Fitting potential energy functions with genetic algorithms". Paper presented in 10th Iberian Joint Meeting on Atomic and Molecular Physics, 2009.
  37. M.M. de Almeida; F.V. Prudente; C.E. Fellows; Marques, Jorge Manuel Campos ; F.B. Pereira. "Ajuste direto das CEPs da molécula RbCs". Paper presented in VII Workshop em Física Molecular e Espectroscopia, 2009.
  38. Marques, Jorge Manuel Campos ; F.B. Pereira. "Application of genetic algorithms in chemistry: from fitting the potential energy to the study of clusters". Paper presented in XXI Encontro Nacional da Sociedade Portuguesa de Química, 2008.
  39. J.P.M. Poiares; Marques, Jorge Manuel Campos ; S.P.J. Rodrigues. "Ferramenta web para o cálculo de estados vibracionais em tempo real". Paper presented in XXI Encontro Nacional da Sociedade Portuguesa de Química, 2008.
  40. F.B. Pereira; Marques, Jorge Manuel Campos. "A Hybrid Evolutionary Algorithm for Cluster Geometry Optimization: the importance of structural elitism". Paper presented in Eighth International Conference on Hybrid Intelligent Systems (HIS 2008), 2008.
  41. Marques, Jorge Manuel Campos ; F.B. Pereira; T. Leitão. "Influence of the potential energy function on the global minima of argon clusters". Paper presented in Intermolecular Forces and Clusters: A Symposium in Honour of Professor Anthony Stone, 2006.
  42. Marques, Jorge Manuel Campos ; O.B.M. Teixeira; A.J.C. Varandas. "Theoretical dynamics study on the ClO3 system: the Cl+O3, ClO+O2 and O+OClO atmospheric reactions". Paper presented in XVI European Conference on Dynamics of Molecular Systems (MOLEC), 2006.
    10.22323/1.152.0070
  43. O.B.M. Teixeira; Marques, Jorge Manuel Campos ; A.J.C. Varandas. "Theoretical study of the O+OClO reaction using an improved potential energy surface". Paper presented in VII Encontro Nacional de Química-Física, 2005.
  44. Marques, Jorge Manuel Campos ; E. Martínez-Núñez; A. Fernández-Ramos; S.A. Vázquez. "Trajectory dynamics study of the Ar+CH4 collision induced dissociation: rate constant and energy transfer". Paper presented in XIX Encontro Nacional da Sociedade Portuguesa de Química, 2004.
  45. O.B.M. Teixeira; Marques, Jorge Manuel Campos ; A.J.C. Varandas. "Dynamics study of ClO+O2 collisions and their role in the chemistry of stratospheric ozone". Paper presented in XIX Encontro Nacional da Sociedade Portuguesa de Química, 2004.
  46. Marques, Jorge Manuel Campos ; A. Riganelli; F.V. Prudente. "Time-dependent wave packet study of the electronically non-adiabatic dynamics: a one-dimensional model for the Cl+H2 reaction". Paper presented in International Workshop on Quantum Dynamical Concepts: From Diatomics to Biomolecules, 2002.
  47. A. Fernández-Ramos; E. Martínez-Núñez; Marques, Jorge Manuel Campos ; S.A. Vázquez. "VTST and classical trajectory calculations for the Cl+C2H6 abstraction reaction. Comparison between theory and experiment". Paper presented in Conference on Electronic Structure: Principles and Applications, 2002.
  48. Marques, Jorge Manuel Campos ; A. Riganelli; F.V. Prudente. "Time-dependent wave packet study of the electronically non-adiabatic dynamics: a one-dimensional model for the Cl+H2 reaction". Paper presented in 4th European Conference on Computational Chemistry, 2002.
  49. Marques, Jorge Manuel Campos ; A.I. Voronin; A.J.C. Varandas. "Trajectory surface hopping calculations of the Na+Li2(X1Sigmag+) dissociation reaction". Paper presented in III Iberian Joint Meeting on Atomic and Molecular Physics, 1998.
  50. Marques, Jorge Manuel Campos ; A.I. Voronin; A.J.C. Varandas. "Dynamics of the Na+Li2(X1Sigmag+) dissociation reaction: a trajectory surface hopping study". Paper presented in VI European Conference on Atomic and Molecular Physics, 1998.
  51. Marques, Jorge Manuel Campos ; J.M.C. Varandas. "Rotational effects and mode specificity in dissociation of energized HO2 molecules". Paper presented in Second European Conference on Computational Chemistry, 1997.
  52. W. Wang; Marques, Jorge Manuel Campos ; Pais, A.A.C.C.; A.J.C. Varandas. "A detailed theoretical study of the HO2 complex formation in the H+ArO2 reaction". Paper presented in XV Encontro Nacional da Sociedade Portuguesa de Química, 1996.
  53. Marques, Jorge Manuel Campos ; W. Wang; Pais, A.A.C.C.; A.J.C. Varandas. "Dynamics study of the H+ArO2 reaction over a wide range of translational energies". Paper presented in 14th International Symposium on Gas Kinetics, 1996.
  54. Marques, Jorge Manuel Campos ; W. Wang; Pais, A.A.C.C.; A.J.C. Varandas. "Theoretical study of the reaction H+Ar--O2 ---> Ar+HO2". Paper presented in 2º Encontro Nacional de Química-Física, 1995.
  55. Marques, Jorge Manuel Campos ; W. Wang; A.J.C. Varandas. "Dynamics calculations of deuterium isotope effect in the O+OH reaction". Paper presented in Tenth European Conference on Dynamics of Molecular Collisions, 1994.
  56. A.J.C. Varandas; Marques, Jorge Manuel Campos. "A simple method for correcting the zero-point energy problem of classical molecular dynamics". Paper presented in Workshop on "Vibronic Processes in Gas Phase and Surface Scattering", in honour of Prof. Joop Los, 1993.
  57. Marques, Jorge Manuel Campos ; A.J.C. Varandas. "Isotopic effect in O+OH(D) reactive collisions at low energies: a theoretical study". Paper presented in NATO ASI "Low Temperature Chemistry of the Atmosphere", 1993.
  58. Marques, Jorge Manuel Campos ; A.J.C. Varandas. "Low-energy dynamics of the O(3P)+OH(2Pi)$ reaction: dependence on the OH rotational quantum number and assessment of the nonstatistical recrossing". Paper presented in 13º Encontro da Sociedade Portuguesa de Química, 1992.
  59. Marques, Jorge Manuel Campos ; A.J.C. Varandas. "Low-energy dynamics of the O+OD reaction: cross sections, nonstatistical recrossing and thermal rate coefficients". Paper presented in I South European Conference on Atomic and Molecular Physics, 1992.
  60. A.J.C. Varandas; Marques, Jorge Manuel Campos. "Low-energy dynamics of the O(3P)+OH(2Pi)reaction: dependence on the rotational quantum number of OH". Paper presented in 12º Encontro da Sociedade Portuguesa de Química, 1991.
Journal article
  1. Nadia M. Figueiredo; Iuliia Voroshylova; Elisabete S. C. Ferreira; Jorge M. C. Marques; M. Natália D. S. Cordeiro. "Magnetic Ionic Liquids: Current Achievements and Future Perspectives with a Focus on Computational Approaches". Chemical Reviews (2024): http://dx.doi.org/10.1021/acs.chemrev.3c00678.
    10.1021/acs.chemrev.3c00678
  2. Jorge M. C. Marques; Frederico V. Prudente. "Structure and Thermodynamics of Li+Arn Clusters beyond the Second Solvation Shell". Symmetry (2024): https://doi.org/10.3390/sym16020229.
    10.3390/sym16020229
  3. Pedro M. C. Matias; Joana F. M. Sousa; Eva F. Bernardino; João P. Vareda; Luisa Durães; Paulo E. Abreu; Jorge M. C. Marques; Dina Murtinho; Artur J. M. Valente. "Reduced Chitosan as a Strategy for Removing Copper Ions from Water". Molecules (2023): https://doi.org/10.3390/molecules28104110.
    10.3390/molecules28104110
  4. J. R. C. Santos; P. E. Abreu; J. M. C. Marques. "Aggregation patterns of curcumin and piperine mixtures in different polar media". Physical Chemistry Chemical Physics (2023): https://doi.org/10.1039/D3CP00096F.
    10.1039/D3CP00096F
  5. Jorge M. C. Marques; Frederico V. Prudente; Fernando Pirani. "Intermolecular Forces: From Atoms and Molecules to Nanostructures". Molecules (2022): https://doi.org/10.3390/molecules27103072.
    10.3390/molecules27103072
  6. Fangaia, Sónia I.G.; Nicolau, Pedro M.G.; Guerra, Fernando A.D.R.A.; Rodrigo, M. Melia; Ribeiro, Ana C.F.; Valente, A.J.M.; Santos, Joana R.C.; Marques, Jorge M.C.; Esteso, Miguel A.. "The behaviour of aluminium ions in artificial saliva and the impact of the chlorhexidine digluconate on its removal - A diffusion model". Journal of Molecular Liquids 353 (2022): 118749. http://dx.doi.org/10.1016/j.molliq.2022.118749.
    10.1016/j.molliq.2022.118749
  7. Frederico V. Prudente; Jorge M. C. Marques. "Thermodynamic Signatures of Structural Transitions and Dissociation of Charged Colloidal Clusters: A Parallel Tempering Monte Carlo Study". Molecules 27 8 (2022): 2581-2581. https://doi.org/10.3390/molecules27082581.
    10.3390/molecules27082581
  8. Silva, Camila V.M.; Santos, Joana R.C.; Melia Rodrigo, M.; Ribeiro, Ana C.F.; Valente, Artur J.M.; Abreu, Paulo E.; Marques, Jorge M.C.; Esteso, Miguel A.. "On the transport and dynamics of disaccharides: H-bonding effect in sucrose and sucralose". Journal of Molecular Liquids 345 (2022): 117855. http://dx.doi.org/10.1016/j.molliq.2021.117855.
    Published • 10.1016/j.molliq.2021.117855
  9. Santos, J.R.C.; Abreu, P.E.; Marques, J.M.C.. "Calculation of diffusion coefficients of pesticides by employing molecular dynamics simulations". Journal of Molecular Liquids 340 (2021): 117106. http://dx.doi.org/10.1016/j.molliq.2021.117106.
    10.1016/j.molliq.2021.117106
  10. Andrade, M. D. de; Jesus, W. S.; Prudente, F. V.; Marques, J. M. C.. "On the stabilization of the Li+-Li+ interaction by microsolvation with rare-gas atoms". Theoretical Chemistry Accounts 140 6 (2021): http://dx.doi.org/10.1007/s00214-021-02763-8.
    10.1007/s00214-021-02763-8
  11. M. Melia Rodrigo; Ana C.F. Ribeiro; Gabriela Moço; Ana M.T.D.P.V. Cabral; Artur J.M. Valente; Miguel A. Esteso; Paulo E. Abreu; Joana R.C. Santos; Jorge M.C. Marques. "Effect of sodium chloride on the behaviour of the lactose in aqueous solution studied from diffusion experiments and molecular dynamics simulations". The Journal of Chemical Thermodynamics 155 (2021): 106370-106370. https://doi.org/10.1016/j.jct.2020.106370.
    10.1016/j.jct.2020.106370
  12. W. S. Jesus; F. V. Prudente; J. M. C. Marques; F. B. Pereira. "Modeling microsolvation clusters with electronic-structure calculations guided by analytical potentials and predictive machine learning techniques". Physical Chemistry Chemical Physics (2021): https://doi.org/10.1039/D0CP05200K.
    10.1039/D0CP05200K
  13. C. F. O. Correia; J. M. C. Marques; M. Bartolomei; F. Pirani; E. Maçôas; J. M. G. Martinho. "Aggregation of coronene: the effect of carboxyl and amine functional groups". Physical Chemistry Chemical Physics (2021): https://doi.org/10.1039/D0CP05447J.
    10.1039/D0CP05447J
  14. Marques, Jorge M. C.; Martínez-Núñez, Emilio; Hase, William L.. "Editorial: Application of Optimization Algorithms in Chemistry". Frontiers in Chemistry 8 (2020): http://dx.doi.org/10.3389/fchem.2020.00198.
    10.3389/fchem.2020.00198
  15. M. N. Guimarães; M. M. de Almeida; J. M. C. Marques; F. V. Prudente; Guimarães, Marcilio Nunes; Melo de Almeida, Marcos; Marques, Jorge; Prudente, Frederico Vasconcellos. "A thermodynamic view on the microsolvation of ions by rare gas: application to Li+ with argon". Physical Chemistry Chemical Physics (2020): https://doi.org/10.1039/D0CP01283A.
    10.1039/D0CP01283A
  16. Wanderson S. Jesus; Jorge M. C. Marques; Frederico V. Prudente; Francisco B. Pereira. "Exploring the first-shell and second-shell structures arising in the microsolvation of Li + by rare gases". International Journal of Quantum Chemistry (2019): e25860-e25860. https://doi.org/10.1002/qua.25860.
    10.1002/qua.25860
  17. Wanderson S. Jesus; Frederico V. Prudente; Jorge M. C. Marques. "Microsolvation of Li+ in a Mixture of Argon and Krypton: Unveiling the Most Stable Structures of the Clusters". The Journal of Physical Chemistry A (2019): https://doi.org/10.1021/acs.jpca.9b00960.
    10.1021/acs.jpca.9b00960
  18. F. G. A. Estrada; J. M. C. Marques; A. J. M. Valente. "Molecular Dynamics Insights for Screening the Ability of Polymers to Remove Pesticides from Water". ChemistryOpen 8 4 (2019): 438-446. https://doi.org/10.1002/open.201800293.
    10.1002/open.201800293
  19. M. Bartolomei; F. Pirani; J. M. C. Marques. "Aggregation enhancement of coronene molecules by seeding with alkali-metal ions". Physical Chemistry Chemical Physics 21 29 (2019): 16005-16016. https://doi.org/10.1039/C9CP02658D.
    10.1039/C9CP02658D
  20. Pereira, Jorge C; Marques, Jorge M C; Wlodarczyk, Elzbieta; Fenert, Bozena; Zarzycki, Pawel K. "Toward the Understanding of Micro-TLC Behavior of Various Dyes on Silica and Cellulose Stationary Phases Using A Data Mining Approach". Journal of AOAC INTERNATIONAL 101 5 (2018): 1437-1447. http://dx.doi.org/10.5740/jaoacint.18-0061.
    10.5740/jaoacint.18-0061
  21. Rodrigues, S.G.; Pais, A.A.C.C.; Marques, J.M.C.. "Two-dimensional clusters from the self-assembly of oppositely charged particles". Chemical Physics Letters 706 (2018): 586-593. http://dx.doi.org/10.1016/j.cplett.2018.07.003.
    10.1016/j.cplett.2018.07.003
  22. Frederico V. Prudente; Jorge M. C. Marques; Francisco B. Pereira. "Correction: Solvation of Li+ by argon: how important are three-body forces?". Physical Chemistry Chemical Physics (2018): https://doi.org/10.1039/C8CP91778G.
    10.1039/C8CP91778G
  23. Rodríguez-Fernández, Roberto; Pereira, Francisco B.; Marques, Jorge M.C.; Martínez-Núñez, Emilio; Vázquez, Saulo A.. "GAFit: A general-purpose, user-friendly program for fitting potential energy surfaces". Computer Physics Communications 217 (2017): 89-98. http://dx.doi.org/10.1016/j.cpc.2017.02.008.
    10.1016/j.cpc.2017.02.008
  24. Bartolomei, M.; Pirani, F.; Marques, J. M. C.. "Modeling Coronene Nanostructures: Analytical Potential, Stable Configurations and Ab Initio Energies". The Journal of Physical Chemistry C 121 26 (2017): 14330-14338. http://dx.doi.org/10.1021/acs.jpcc.7b03691.
    10.1021/acs.jpcc.7b03691
  25. Cruz, S.M.A.; Marques, J.M.C.. "Low-energy structures of clusters modeled with competing repulsive and either long- or moderate short-range attractive interactions". Computational and Theoretical Chemistry 1107 (2017): 82-93. http://dx.doi.org/10.1016/j.comptc.2017.01.035.
    10.1016/j.comptc.2017.01.035
  26. J. M. C. Marques; F. B. Pereira; J. L. Llanio-Trujillo; P. E. Abreu; M. Albertí; A. Aguilar; F. Pirani; M. Bartolomei. "A global optimization perspective on molecular clusters". Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 375 2092 (2017): 20160198-20160198. https://doi.org/10.1098/rsta.2016.0198.
    10.1098/rsta.2016.0198
  27. Frederico V. Prudente; Jorge M. C. Marques; Francisco B. Pereira. "Solvation of Li+ by argon: how important are three-body forces?". Physical Chemistry Chemical Physics 19 37 (2017): 25707-25716. https://doi.org/10.1039/C7CP04549B.
    10.1039/C7CP04549B
  28. Cruz, S.M.A.; Marques, J.M.C.. "A Detailed Study on the Low-Energy Structures of Charged Colloidal Clusters". Journal of Physical Chemistry B 120 13 (2016): 3455-3466. http://www.scopus.com/inward/record.url?eid=2-s2.0-84964354404&partnerID=MN8TOARS.
    10.1021/acs.jpcb.6b01233
  29. Cruz, S.M.A.; Marques, J.M.C.; Pereira, F.B.. "Improved evolutionary algorithm for the global optimization of clusters with competing attractive and repulsive interactions". Journal of Chemical Physics 145 15 (2016): http://www.scopus.com/inward/record.url?eid=2-s2.0-84992170268&partnerID=MN8TOARS.
    10.1063/1.4964780
  30. J.M.C. Marques; F.B. Pereira. "Colloidal clusters from a global optimization perspective". Journal of Molecular Liquids 210 (2015): 51-63. https://doi.org/10.1016%2Fj.molliq.2015.03.009.
    10.1016/j.molliq.2015.03.009
  31. Bartolomei, M.; Pirani, F.; Marques, J.M.C.. "Low-energy structures of benzene clusters with a novel accurate potential surface". Journal of Computational Chemistry 36 31 (2015): 2291-2301. http://www.scopus.com/inward/record.url?eid=2-s2.0-84945245663&partnerID=MN8TOARS.
    10.1002/jcc.24201
  32. Albertí, M.; Aguilar, A.; Marques, J.M.C.. "Potassium ion surrounded by aromatic rings: Molecular dynamics of the first solvation shell". European Physical Journal D 68 12 (2014): http://www.scopus.com/inward/record.url?eid=2-s2.0-84916613087&partnerID=MN8TOARS.
    10.1140/epjd/e2014-50579-2
  33. Zanvettor, C.M.A.; Marques, J.M.C.. "On the lowest-energy structure of binary Zn-Cd nanoparticles: Size and composition". Chemical Physics Letters 608 (2014): 373-379. http://www.scopus.com/inward/record.url?eid=2-s2.0-84903691517&partnerID=MN8TOARS.
    10.1016/j.cplett.2014.06.022
  34. Marques, Jorge M. C.; Pereira, Francisco B.. "A detailed investigation on the global minimum structures of mixed rare-gas clusters: Geometry, energetics, and site occupancy". Journal of Computational Chemistry 34 6 (2013): 505-517.
    Published • 10.1002/jcc.23161
  35. Llanio-Trujillo, J.L.; Marques, J.M.C.; Pereira, F.B.. "New insights on lithium-cation microsolvation by solvents forming hydrogen-bonds: Water versus methanol". Computational and Theoretical Chemistry 1021 (2013): 124-134. http://www.scopus.com/inward/record.url?eid=2-s2.0-84884986960&partnerID=MN8TOARS.
    10.1016/j.comptc.2013.06.043
  36. Marques, J.M.C.; Llanio-Trujillo, J.L.; Albertí, M.; Aguilar, A.; Pirani, F.. "Microsolvation of the potassium ion with aromatic rings: Comparison between hexafluorobenzene and benzene". Journal of Physical Chemistry A 117 33 (2013): 8043-8053. http://www.scopus.com/inward/record.url?eid=2-s2.0-84883174714&partnerID=MN8TOARS.
    10.1021/jp405295b
  37. Marques, J. M. C.; Llanio-Trujillo, J. L.; Alberti, M.; Aguilar, A.; Pirani, F.. "Alkali-Ion Microsolvation with Benzene Molecules". Journal of Physical Chemistry A 116 20 (2012): 4947-4956.
    Published • 10.1021/jp302136u
  38. Marques, J. M. C.; Pais, A. A. C. C.; Abreu, P. E.. "On the use of big-bang method to generate low-energy structures of atomic clusters modeled with pair potentials of different ranges". Journal of Computational Chemistry 33 4 (2012): 442-452.
    Published • 10.1002/jcc.21987
  39. Nogueira, Juan José; Sánchez-Coronilla, Antonio; Marques, Jorge M.C.; Hase, William L.; Martínez-Núñez, Emilio; Vázquez, Saulo A.. "Intermolecular potentials for simulations of collisions of SiNCS+ and (CH3)2SiNCS+ ions with fluorinated self-assembled monolayers". Chemical Physics 399 . (2012): 193-204.
    Published • 10.1016/j.chemphys.2011.02.014
  40. Abreu, P. E.; Marques, J. M. C.; Pereira, F. B.. "Electronic structure calculations on the Ar-C6H12 interaction: Application to the microsolvation of the chair conformer". Computational and Theoretical Chemistry 975 1-3 (2011): 83-91.
    Published • 10.1016/j.comptc.2011.02.014
  41. Llanio-Trujillo, J. L.; Marques, J. M. C.; Pereira, F. B.. "An Evolutionary Algorithm for the Global Optimization of Molecular Clusters: Application to Water, Benzene, and Benzene Cation". Journal of Physical Chemistry A 115 11 (2011): 2130-2138.
    Published • 10.1021/jp1117695
  42. Almeida, Marcos M; Prudente, Frederico V; Fellows, Carlos E; Marques, Jorge M C; Pereira, Francisco B. "Direct fit of spectroscopic data of diatomic molecules by using genetic algorithms: II. The ground state of RbCs". Journal of Physics B: Atomic, Molecular and Optical Physics 44 22 (2011): 225102-225102.
    Published • 10.1088/0953-4075/44/22/225102
  43. Marques, J. M. C.; Llanio-Trujillo, J. L.; Abreu, P. E.; Pereira, F. B.. "How Different Are Two Chemical Structures?". Journal of Chemical Information and Modeling 50 12 (2010): 2129-2140.
    Published • 10.1021/ci100219f
  44. Marques, J. M. C.; Pais, A. A. C. C.; Abreu, P. E.. "Generation and Characterization of Low-Energy Structures in Atomic Clusters". Journal of Computational Chemistry 31 7 (2010): 1495-1503.
    Published • 10.1002/jcc.21436
  45. Marques, J. M. C.; Pereira, F. B.. "An evolutionary algorithm for global minimum search of binary atomic clusters". Chemical Physics Letters 485 1-3 (2010): 211-216.
    Published • 10.1016/j.cplett.2009.11.059
  46. Valente, Artur J. M.; Ribeiro, Ana. C. F.; Marques, Jorge M. C.; Abreu, Paulo E.; Lobo, Victor M. M.; Kataky, Ritu. "Transport Properties of Aqueous Solutions of (1 R ,2 S )-(-)- and (1 S ,2 R )-(+)-Ephedrine Hydrochloride at Different Temperatures". Journal of Chemical & Engineering Data 55 3 (2010): 1145-1152.
    Published • 10.1021/je9005757
  47. Prudente, Frederico V.; Marques, Jorge M. C.; Maniero, Angelo M.. "Time-dependent wave packet calculation of the LiH plus H reactive scattering on a new potential energy surface". Chemical Physics Letters 474 1-3 (2009): 18-22.
    Published • 10.1016/j.cplett.2009.04.016
  48. Pereira, Francisco B.; Marques, Jorge M. C.. "A study on diversity for cluster geometry optimization". Evolutionary Intelligence 2 3 (2009): 121-140.
    Published • 10.1007/s12065-009-0020-5
  49. Marques, J. M. C.; Pereira, F. B.; Leitao, T.. "On the use of different potential energy functions in rare-gas cluster optimization by genetic algorithms: Application to argon clusters". Journal of Physical Chemistry A 112 27 (2008): 6079-6089.
    Published • 10.1021/jp711918t
  50. Poiares, Joao P. M.; Rodrigues, Sergio P. J.; Marques, Jorge M. C.. "A quantum mechanics toolkit". Journal of Chemical Education 85 4 (2008): 591-591.
    Published
  51. Marques, J M C; Prudente, F V; Pereira, F B; Almeida, M M; Maniero, A M; Fellows, C E. "A new genetic algorithm to be used in the direct fit of potential energy curves to ab initio and spectroscopic data". Journal of Physics B: Atomic, Molecular and Optical Physics 41 8 (2008): 085103-085103.
    Published • 10.1088/0953-4075/41/8/085103
  52. Poiares, J.P.M.; Rodrigues, S.P.J.; Marques, J.M.C.. "A quantum mechanics toolkit: Useful Internet toolkit to teach fundamental concepts of quantum mechanics". Journal of Chemical Education 85 4 (2008): http://www.scopus.com/inward/record.url?eid=2-s2.0-41849146047&partnerID=MN8TOARS.
  53. Fernandez-Ramos, Antonio; Ellingson, Benjamin A.; Meana-Paneda, Ruben; Marques, Jorge M. C.; Truhlar, Donald G.. "Symmetry numbers and chemical reaction rates". Theoretical Chemistry Accounts 118 4 (2007): 813-826.
    Published • 10.1007/s00214-007-0328-0
  54. Teixeira, O. B. M.; Marques, J. M. C.; Varandas, A. J. C.. "Kinetics and dynamics of O + OC1O reaction in a modified many-body expansion potential energy surface for ClO3". International Journal of Chemical Kinetics 39 7 (2007): 422-430.
    Published • 10.1002/kin.20257
  55. Marques, J. M. C.; Martinez-Nunez, E.; Vazquez, S. A.. "Trajectory dynamics study of collision-induced dissociation of the Ar+CH(4) reaction at hyperthermal conditions: Vibrational excitation and isotope substitution". Journal of Physical Chemistry A 110 22 (2006): 7113-7121.
    Published • 10.1021/jp0611929
  56. Marques, J. M. C.; Martinez-Nunez, E.; Fernadez-Ramos, A.; Vazquez, S. A.. "Trajectory dynamics study of the Ar+CH4 dissociation reaction at high temperatures: the importance of zero-point-energy effects". Journal of Physical Chemistry A 109 24 (2005): 5415-5423.
    Published • 10.1021/jp044707+
  57. Martinez-Nun~ez, Emilio; Fernandez-Ramos, Antonio; Vazquez, Saulo A.; Marques, Jorge M. C.; Xue, Mingying; Hase, William L.. "Quasiclassical dynamics simulation of the collision-induced dissociation of Cr(CO)[sub 6][sup +] with Xe". The Journal of Chemical Physics 123 15 (2005): 154311-154311.
    Published • 10.1063/1.2044687
  58. Martinez-Nunez, E.; Vazquez, S. A.; Marques, J. M. C.. "Quasiclassical trajectory study of the collision-induced dissociation of CH3SH++Ar". Journal of Chemical Physics 121 6 (2004): 2571-2577.
    Published • 10.1063/1.1769364
  59. Teixeira, O. B. M.; Marques, J. M. C.; Varandas, A. J. C.. "Dynamics study of CIO+O-2 collisions and their role in the chemistry of stratospheric ozone". Physical Chemistry Chemical Physics 6 9 (2004): 2179-2184.
    Published • 10.1039/b316403a
  60. Fernandez-Ramos, A.; Martinez-Nunez, E.; Marques, J. M. C.; Vazquez, S. A.. "Dynamics calculations for the Cl+C2H6 abstraction reaction: Thermal rate constants and kinetic isotope effects". Journal of Chemical Physics 118 14 (2003): 6280-6288.
    Published • 10.1063/1.1557453
  61. Marques, J. M. C.; Riganelli, A.; Varandas, A. J. C.. "Classical trajectory method: A+BC coplanar collisions". Quimica Nova 26 5 (2003): 769-778.
    Published
  62. Prudente, F. V.; Riganelli, A.; Marques, J. M. C.. "Time dependent wave packet study of the electronically non-adiabatic Cl+H-2 reaction using a one-dimensional model". Physical Chemistry Chemical Physics 5 11 (2003): 2354-2359.
    Published • 10.1039/b301010d
  63. Marques, J.M.C.; Riganelli, A.; Varandas, A.J.C.. "Classical trajectory method: A+BC coplanar collisions | O método das trajectórias clássicas: Colisões coplanares do tipo A+BC". Quimica Nova 26 5 (2003): 769-778. http://www.scopus.com/inward/record.url?eid=2-s2.0-0141682776&partnerID=MN8TOARS.
  64. Marques, J. M. C.; Voronin, A. I.; Varandas, A. J. C.. "Li+Li-2 dissociation reaction using the self-consistent potential and trajectory surface hopping methods". Journal of Physical Chemistry A 106 15 (2002): 3673-3680.
    Published • 10.1021/jp0144395
  65. Marques, J. M. C.; Varandas, A. J. C.. "Reply to the 'Comment on "On the high pressure rate constants for the H/Mu+O-2 addition reactions''' by L. B. Harding, J. Troe and V. G. Ushakov, Phys. Chem. Chem. Phys., 2001, 3, 2630". Physical Chemistry Chemical Physics 3 13 (2001): 2632-2633.
    Published • 10.1039/b102984n
  66. Marques, J. M. C.; Varandas, A. J. C.. "On the high pressure rate constants for the H/Mu+O-2 addition reactions". Physical Chemistry Chemical Physics 3 4 (2001): 505-507.
    Published • 10.1039/b010024m
  67. Martínez-Núñez, E.; Marques, J.M.C.; Vázquez, S.A.. "A direct dynamics study of the H2 elimination from 2,5-dihydrofuran". Journal of Chemical Physics 115 17 (2001): 7872-7880. http://www.scopus.com/inward/record.url?eid=2-s2.0-0035504677&partnerID=MN8TOARS.
    10.1063/1.1409359
  68. Marques, J. M. C.; Llanio-Trujillo, J. L.; Varandas, A. J. C.. "Isotope effect on unimolecular dissociation of MuO(2): a classical trajectory study". Physical Chemistry Chemical Physics 2 16 (2000): 3583-3589.
    Published • 10.1039/b000469n
  69. Llanio-Trujillo, J. L.; Marques, J. M. C.; Varandas, A. J. C.; Llanio-Trujillo, J.L.; Marques, J.M.C.; Varandas, A.J.C.. "Mode specificity study in unimolecular dissociation of nonrotating H2O, DHO, and MuHO molecules". Journal of Physical Chemistry A 103 50 (1999): 10907-10914. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000471630&partnerID=MN8TOARS.
    Published • 10.1021/jp992461g
  70. Marques, J. M. C.; Voronin, A. I.; Varandas, A. J. C.. "Comparative trajectory surface hopping study for the Li+Li-2(X (1)Sigma(g) (+)), Na+Li-2(X (1)Sigma(g) (+)) and Li+Na-2(X (1)Sigma(g) (+)) dissociation reactions". Physical Chemistry Chemical Physics 1 11 (1999): 2657-2665.
    Published • 10.1039/a901669d
  71. Voronin, A. I.; Marques, J. M. C.; Varandas, A. J. C.; Voronin, A.I.; Marques, J.M.C.; Varandas, A.J.C.. "Trajectory surface hopping study of the Li+Li-2(X-1 Sigma(+)(g)) dissociation reaction". Journal of Physical Chemistry A 102 30 (1998): 6057-6062. http://www.scopus.com/inward/record.url?eid=2-s2.0-11644308371&partnerID=MN8TOARS.
    Published • 10.1021/jp9805860
  72. Marques, J. M. C.; Varandas, A. J. C.; Marques, J.M.C.; Varandas, A.J.C.. "Classical trajectory study of mode specificity and rotational effects in unimolecular dissociation of HO2". Journal of Physical Chemistry A 101 28 (1997): 5168-5173. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000540305&partnerID=MN8TOARS.
    Published • 10.1021/jp970960g
  73. Varandas, A. J. C.; Pais, Aacc; Marques, J. M. C.; Wang, W.; Varandas, A.J.C.; Pais, A.A.C.C.; Marques, J.M.C.. "On the chaperon mechanism for association rate constants: The formation of HO2 and O-3". Chemical Physics Letters 249 3-4 (1996): 264-271. http://www.scopus.com/inward/record.url?eid=2-s2.0-0030562114&partnerID=MN8TOARS.
    Published • 10.1016/0009-2614(95)01384-9
  74. Marques, J.M.C.; Wang, W.; Pais, A.A.C.C.; Varandas, A.J.C.. "Dynamics study of the H + ArO2 multichannel reaction". Journal of Physical Chemistry 100 44 (1996): 17513-17522. http://www.scopus.com/inward/record.url?eid=2-s2.0-33748406914&partnerID=MN8TOARS.
  75. Marques, J. M. C.; Wang, W. L.; Varandas, A. J. C.. "DYNAMICS CALCULATIONS AND ISOTOPIC EFFECT IN O+OH(D)- O-2+H(D) AT LOW ENERGIES". Journal of the Chemical Society-Faraday Transactions 90 15 (1994): 2189-2200.
    Published • 10.1039/ft9949002189
  76. Marques, J. M. C.; Varandas, A. J. C.. "QCT-IEQMT calculations of thr O(3P)+OD(2II) reaction at low energies.". Anales de Física. Universidad del País Vasco. 90 3 (1994): 284-292.
    Published
  77. Varandas, A. J. C.; Pais, A. A. C. C.; Marques, J. M. C.. "Estudos teóricos de reacções químicas elementares: da energética à dinâmica.". Memórias da Academia das Ciências de Lisboa, Academia das Ciências de Lisboa: Lisboa . (1994): 197-234.
    Published
  78. Varandas, A.J.C.; Marques, J.M.C.. "Method for quasiclassical trajectory calculations on potential energy surfaces defined from gradients and Hessians, and model to constrain the energy in vibrational modes". The Journal of Chemical Physics 100 3 (1994): 1908-1920. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000354825&partnerID=MN8TOARS.
  79. Varandas, A. J. C.; Marques, J. M. C.. "A DETAILED STATE-TO-STATE LOW-ENERGY DYNAMICS STUDY OF THE REACTION O(P-3) + OH(2-PI)- O2((X)OVER-TILDE3-SIGMA-G-)+H(S-2) USING A QUASI-CLASSICAL TRAJECTORY-INTERNAL-ENERGY QUANTUM-MECHANICAL-THRESHOLD METHOD". Journal of Chemical Physics 97 6 (1992): 4050-4065.
    Published • 10.1063/1.463934
  80. Varandas, A.J.C.; Marques, J.M.C.. "A detailed state-to-state low-energy dynamics study of the reaction O( 3P)+OH(2¿) ¿ O2(X~ 3Sg -)+H(2S) using a quasiclassical trajectory-internal-energy quantum-mechanical-threshold method". The Journal of Chemical Physics 97 6 (1992): 4050-4065. http://www.scopus.com/inward/record.url?eid=2-s2.0-0000709407&partnerID=MN8TOARS.
Journal issue
  1. Marques, J. M. C. ; F. V. Prudente; Pirani, F.. "Intermolecular Forces: From Atoms and Molecules to Nanostructures". Molecules (2022): https://www.mdpi.com/journal/molecules/special_issues/intermolecular_forces.
    Published • Coeditor
  2. Marques, J. M. C. ; E. Martínez-Núñez; Hase, William L.. "Application of Optimization Algorithms in Chemistry". Frontiers in Chemistry (2020): https://www.frontiersin.org/research-topics/9088/application-of-optimization-algorithms-in-chemistry.
    Published • Coeditor
Thesis / Dissertation
  1. Marques, Jorge Manuel Campos. "Colisões moleculares em sistemas reactivos e o problema da energia de ponto-zero em dinâmica clássica". PhD, 1995. http://hdl.handle.net/10316/2047.

Intellectual property

Copyright registration
  1. 2021. "GAFit: A general-purpose, user-friendly program for fitting potential energy surfaces".
    Registered

Other

Other output
  1. Computer program for parallel tempering Monte Carlo simulations. 2020. Guimarães, M. N.; M. M. de Almeida, M. M.; Marques, Jorge Manuel Campos ; Prudente, F. V..
  2. GAFit: program based on a genetic algorithm for fitting potential energy surfaces. Software disponível para a comunidade científica. 2017. R. Rodríguez-Fernández; F.B. Pereira; Marques, Jorge Manuel Campos ; E. Martínez-Núñez; S.A. Vázquez. https://rxnkin.usc.es/index.php/GAFit.
  3. EA_MOL: Evolutionary algorithm for the global minimum search of molecular clusters. Software disponível para a comunidade científica. 2011. J.L. Llanio-Trujillo; Marques, Jorge Manuel Campos ; F.B. Pereira. http://apps.uc.pt/mypage/faculty/qtmarque/en/software.
  4. SAICS: Superimposing algorithm for the identification of chiral structures. Software disponível para a comunidade científica. 2010. Marques, Jorge Manuel Campos ; J.L. Llanio-Trujillo; P.E. Abreu; F.B. Pereira. http://apps.uc.pt/mypage/faculty/qtmarque/en/software.
  5. Wavecalc: internet toolkit to solve the Schrödinger equation for various unidimensional potential models. Software educacional para alunos universitários. 2008. J.P.M. Poiares; S.P.J. Rodrigues; Marques, Jorge Manuel Campos. http://www.wavecalc.qui.uc.pt.
  6. Traj2d: a computer code for trajectory dynamics calculations. software educacional para alunos universitários. 2003. Marques, Jorge Manuel Campos ; A. Riganelli; A.J.C. Varandas. http://www.qqesc.qui.uc.pt.
Activities

Oral presentation

Presentation title Event name
Host (Event location)
2023/11/27 Aggregation of curcumin and piperine in a mixture of water and ethanol by molecular dynamics simulations 2nd Working Group 3 Virtual Symposium of COSY COST Action
2023/11/27 Exploring the interaction of Imidacloprid with the Acetylcholine-Binding Protein from Aplysia californica by employing computational techniques 2nd Working Group 3 Virtual Symposium of COSY COST Action
2023/09/27 Modeling microsolvation of ions: achievements and future perspectives Southern European Conference on the Science of Molecules (SECSMol)
(Perugia, Italy)
2023/09/05 Unveiling the Aggregation Patterns of Curcumin and Piperine Mixtures in different Polar Media: A Molecular Dynamics Investigation XVII Iberian Joint Meeting on Atomic and Molecular Physics
(Coimbra, Portugal)
2023/03/01 Thermodynamics of the microsolvation of Li+ by argon: effect of the potential on the features of the first and second solvation shells 1st General Meeting of the COSY COST Action
(Cádiz, Spain)
2022/12/19 Evolutionary algorithm for global optimization of binary atomic clusters Working Group 3 Virtual Symposium of COSY COST Action
2022/07/11 Energy landscapes and thermodynamics of colloidal clusters modeled with isotropic potentials IX Iberian Meeting on Colloids and Interfaces (RICI9)
(Santiago de Compostela, Spain)
2022/06/12 Computational chemistry research at Minho Advanced Computing Center MACC User Group (MUG) Workshop
(Porto, Portugal)
2021/03/01 New set-up force field for magnetic-ionic liquids 14º Encontro Nacional de Química Física
Sociedade Portuguesa de Química (Portugal)
2019 Discovering low-energy atomic clusters with machine learning 53rd Annual Scientific Meeting of the European Society for Clinical Investigation
(Coimbra, Portugal)
2019 On the most promising polymers to remove pesticides from water: a computational study Meeting of the project "How to protect water, soil and plants production all together" - ProWsper
(Toulon, France)
2019 Microsolvation by using computational methods based on artificial intelligence Computer Modeling and Simulation Day (CMS 2019)
(Aveiro, Portugal)
2019 Microsolvation of ions by using state-of-the-art methods based on artificial intelligence "Frontiers in Molecular Physics" Symposium of the XXXVII Biennial Meeting of the Spanish Royal Society of Physics (RSEF)
(Saragoça, Spain)
2018 Acerca da relação entre o potencial intermolecular e a estrutura de agregados Seminário no Instituto de Física of Universidade Federal da Bahia
(Salvador, Brazil)
2017 Revealing Energy Landscapes of Atomic Clusters by Applying Adaptive Bio-Inspired Algorithms II Symposium on Theoretical and Structural Chemistry
(Anápolis, Brazil)
2017 Revealing the low-energy landscape of clusters: from the solvation of ions to the self-assembling of colloidal particles "Molecular Physics at the Edge" Symposium of the XXXVI Biennial Meeting of the Real Sociedad Española de Física
(Santiago de Compostela, Spain)
2017 On the intimate relationship between intermolecular interactions and structure in clusters MOLIM Workshop on Intermolecular Interactions
(Santiago de Compostela, Spain)
2016 Evolutionary Algorithms for Global Geometry Optimizations: Application to Atomic and Molecular Clusters Algorithm Development and High-Performance Computing in Chemistry and Physics, COST MOLIM WG3 Meeting
(Bratislava, Slovakia)
2016 Structure and dynamics of molecular clusters: a global optimization perspective Theoretical and Computational Studies of Non-Equilibrium and Non-Statistical Dynamics in Gas-Phase, Condensed-Phase, and Interfacial Reactions, CECAM Workshop
(Paris, France)
2016 Global Optimization of Clusters with Competing Attractive and Repulsive Interactions XII Encontro Nacional de Química Física
(Évora, Portugal)
2016 Cyclodextrin Aggregates: a Computational Study XII Encontro Nacional de Química Física
(Évora, Portugal)
2016 Global Optimization with Evolutionary Algorithms: from Atomic Clusters to Charged Colloids Structure prediction of nanoclusters from global optimization techniques: computational strategies and connection to experiments, CECAM Workshop
(Pau, France)
2015 Atomic clusters from a global optimization perspective Computational Approaches for Materials Design (CAMD)
(Aveiro, Portugal)
2015 Atomic and molecular clusters: discovering low-energy structures with evolutionary algorithms Seminário na Faculdade Ciências da Universidade de Lisboa
(Lisboa, Portugal)
2014 Microsolvation aggregates of alkali-metal ions with aromatic rings 5th International Meeting on Atomic and Molecular Physics and Chemistry (IMAMPC2014)
(Salamanca, Spain)
2013 Microsolvation of alkali-metal ions: what do we learn from cluster structure optimization? XXIII Encontro Nacional da Sociedade Portuguesa de Química
(Aveiro, Portugal)
2013 Microsolvation of alkali-metal ions with aromatic rings The 7th International Conference on Theory of Atomic & Molecular Clusters (TAMC VII)
(Birmingham, United Kingdom)
2011 Microsolvation with argon atoms by using ab initio and DFT methods 11th Iberian Joint Meeting on Atomic and Molecular Physics (IBER2011)
(Coimbra, Portugal)
2011 Energy landscapes of atomic and molecular clusters: global optimization with evolutionary algorithms XXII Encontro Nacional da Sociedade Portuguesa de Química
(Braga, Portugal)
2010 Generation of Low-energy Structures of Atomic and Molecular Clusters 10th European Conference on Atomic and Molecular Physics (ECAMP)
(Salamanca, Spain)
2009 Theoretical Study of Microsolvation of Li+ in Argon Clusters XXXII Encontro Nacional de Física da Matéria Condensada
(Águas de Lindóia, Brazil)
2009 Global minimum search of rare-gas clusters using genetic algorithms 10th Iberian Joint Meeting on Atomic and Molecular Physics
(Santiago de Compostela, Spain)
2009 Electronic structure calculations on the argon-cyclohexane interaction 9º Encontro Nacional de Química Física
(Aveiro, Portugal)
2006 Collision-induced dissociation of methane with rare-gas atoms at hyperthermal energies: a trajectory dynamics study Electronic Structure: Principles and Applications (ESPA)
(Santiago de Compostela, Spain)
2004 Modelling the O+OClO reaction: potential energy surface and thermal rate constants XXX Congresso Internacional de Químicos Teóricos de Expressão Latina (QUITEL)
(Porto, Portugal)
2001 QCT study of the HO2 unimolecular dissociation. The Mu isotope substitution Summer School on Molecular Reaction Dynamics and Chemical Kinetics
(Copenhaga, Denmark)
2001 Trajectory surface hopping and self consistent potential calculations for Li+Li2 dissociation reaction V Encontro Nacional de Química-Física
(Faro, Portugal)
1997 Unimolecular dissociation of HO_2: a classical trajectory study Coimbra HCM meeting on Multichannel Reactions and Kinetic Modelling of Combustion Processes
(Coimbra, Portugal)

Supervision

Thesis Title
Role 		Degree Subject (Type)
Institution / Organization
2022/01/01 - Current Computational Design of Carbon-based Materials for Pesticides Detection and Selective Removal
Co-supervisor
Universidade de Coimbra Departamento de Química, Portugal
2022/01/01 - Current Contribuição para o estudo e caracterização da microencapsulação de fitofármacos em complexos host-guest com ciclodextrinas
Co-supervisor
Universidade de Coimbra Departamento de Química, Portugal
2021/01/01 - Current Automontagem de partículas patchy responsíveis
Co-supervisor
Universidade de Coimbra Departamento de Química, Portugal
2019 - Current Rational design of magnetic ionic liquids for separation processes and sensing
Co-supervisor
2016 - 2022/07/01 GO Lights Up Gasotransmitters: Synthesis of bottom-up carbon dots for imaging and sensing applications
Co-supervisor
Universidade de Lisboa Instituto Superior Técnico, Portugal
2018 - 2019 Microsolvatação de iões: estrutura e estabilidade termodinâmica
Supervisor
2015 - 2019 Ion- rare-gas microsolvation studies by employing an evolutionary algorithm
Co-supervisor
2014 - 2016 Estudo Computacional da Estrutura e Energética de Modelos Simples de Proteínas
Supervisor
2014 - 2015 Estabilidade de agregados binários de sódio e potássio: estrutura, energética e dopagem
Supervisor
2013 - 2014 Estrutura e energética de agregados de ouro: efeito da dopagem com cobre e prata
Supervisor
2013 - 2014 Explorando as estruturas de baixa energia dos agregados de água com diferentes potenciais de interação
Supervisor
2013 - 2014 Estudo da estrutura e energética de proteínas recorrendo a modelos computacionais simples
Supervisor
2012 - 2013 Implementação e aplicação do método de Monte Carlo para o cálculo de propriedades termodinâmicas de agregados atómicos
Supervisor
2012 - 2013 Estudo computacional de agregados binários de partículas coloidais
Supervisor
2012 - 2013 Estudo de propriedades físico-químicas de agregados de metais de transição
Supervisor
2005 - 2006 Desenvolvimento de uma ferramenta web para o ensino de conceitos fundamentais de estrutura da matéria
Co-supervisor
Universidade de Coimbra Faculdade de Ciencias e Tecnologia, Portugal

Event organisation

Event name
Type of event (Role) 		Institution / Organization
2019 - Current Encontro sobre Estratégias Inteligentes para Química Computacional (2019)
Meeting (Co-organisor)
2019 - Current XXVI Encontro Nacional da Sociedade Portuguesa de Química (2019)
Congress (Member of the Organising Committee)
2019 - Current Encontro de Ensino e Divulgação da Química (2019)
Congress (Member of the Organising Committee)
2018 - Current Workshop "How to protect water, soil, and plants production all together" (2018)
Workshop (Member of the Organising Committee)
2018 - Current XIII Encontro Nacional de Química Física/II Simpósio de Química Computacional (2018)
Congress (Member of the Organising Committee)
2018 - Current Workshop "Viruses and Nucleic Acids" (2018)
Workshop (Member of the Organising Committee)
2017 - Current Encontro sobre Methods and Applications in Computational Chemistry (MACC\_17) (2017)
Meeting (Co-organisor)
2016 - Current Colóquio "História da Química em torno de Vicente Seabra" (2016)
Other (Member of the Organising Committee)
2016 - Current XII Encontro Nacional de Química Física/I Simpósio de Química Computacional (2016)
Congress (Member of the Organising Committee)
2015 - Current XXIV Encontro Nacional da Sociedade Portuguesa de Química (2015)
Congress (Member of the Organising Committee)
2014 - Current 20th International Symposium on Surfactants in Solution (SIS 2014) (2014)
Congress (Member of the Organising Committee)
2014 - Current 5th International Meeting on Atomic and Molecular Physics and Chemistry (IMAMPC2014) (2014)
Congress (Member of the Scientific Committee)
2004 - Current XIX Encontro Nacional da Sociedade Portuguesa de Química (2004)
Congress (Member of the Organising Committee)
1998 - Current III Iberian Joint Meeting on Atomic and Molecular Physics (1998)
Congress (Member of the Organising Committee)
2023/08/30 - 2023/09/01 XXV Meeting of the Portuguese Electrochemical Society (2023/08/30 - 2023/09/01)
Congress (Member of the Organising Committee)
 Sociedade Portuguesa de Electroquímica, Portugal
2023/04/04 - 2023/04/05 15th National Physical Chemistry Meeting & 4th Computational Chemistry Symposium (2023/04/04 - 2023/04/05)
Congress (Member of the Organising Committee)
 Sociedade Portuguesa de Química, Portugal
2021/03/29 - 2021/03/31 14º Encontro Nacional de Química Física/3º Simpósio de Química Computacional (2021/03/29 - 2021/03/31)
Congress
 Sociedade Portuguesa de Química, Portugal

Jury of academic degree

Topic
Role 		Candidate name (Type of degree)
Institution / Organization
2022/07/22 Síntese de ligandos e catalisadores quirais para transformações assimétricas
Thesis Member
 Nélia Cristina Tadeu Tavares (PhD)
Universidade de Coimbra, Portugal
2022/02/14 CARBON-BASED MATERIALS FOR THE PHOTODEGRADATION OF POLLUTANTS IN WATER
Thesis Member
 Joana Lúcia Marto dos Santos Lopes (PhD)
Universidade de Aveiro, Portugal
2018 Simulation of supramolecular systems for drug delivery based on inclusion complexes
Thesis Member
 Tânia Firmino Guerra Guerreiro Cova (PhD)
2017 Computational optimization of bio-adsorbents for the removal of pharmaceuticals from water
(Thesis) Main arguer
 José Manuel Santos Pereira (Master)
Universidade de Aveiro Departamento de Química, Portugal
2016 Tiazolidinas: Da Catálise Enantiosseletiva à Dinâmica Molecular
(Thesis) Arguer
 Mestrado de Nélia Cristina Tadeu Tavares (Master)
2016 Estudo Computacional da Estrutura e Energética de Modelos Simples de Proteínas
Supervisor
 Wasina Ribeiro dos Santos Fins (Master)
2014 GAFit: A computational tool kit for parameterizations of potential energy surfaces
(Thesis) Arguer
 Roberto Rodríguez Fernández (PhD)
Universidade de Santiago de Compostela Facultade de Química, Spain
2011 Classical Trajectory Simulations of Collisions between Polyatomic Molecules and Self-Assembled Monolayer Surface
Thesis Member
 Juan José Nogueira Pérez (PhD)
Universidade de Santiago de Compostela Facultade de Química, Spain
2011 Estudo da reactividade de produtos da peroxidação do ácido linoleico
(Thesis) Arguer
 Nídia Alexandre Duarte Moreira (Master)
2011 Técnicas numéricas em tópicos regulamentares. A comercialização de medicamentos para uso veterinário
(Thesis) Arguer
 Dulce Raquel Alves da Costa Andrade Gabriel (Master)
2009 Controlling the charge of polyplexes: A theoretical and experimental approach
(Thesis) Main arguer
 Andreia Fernandes Jorge (Master)
2008 Modeling and Simulation of Polymers in Solution
Thesis Member
 Jorge Miguel Gonçalves Sarraguça (PhD)
2006 Desenvolvimento de uma ferramenta web para o ensino de conceitos fundamentais de estrutura da matéria
Supervisor
 João Pedro Martins Poiares (Master)
2005 Dinâmica Reaccional de Sistemas Tetratómicos em Química da Atmosfera
(Thesis) Main arguer
 Osvaldo de Barros Mendes Teixeira (Master)

Association member

Society Organization name Role
2004/03/30 - Current Sociedade Portuguesa de Química Sócio efetivo

Evaluation committee

Activity description
Role 		Institution / Organization Funding entity
2015 - Current Membro do painel de avaliadores da FCT na área da química para selecionar os candidatos a bolsas de doutoramento e pós-doutoramento

Journal scientific committee

Journal title (ISSN) Publisher
2020/11 - Current Theoretical Chemistry Accounts
2019 - Current Indian Journal of Physics (0974-9845) Springer-Verlag
2018 - Current Advances in Physics X (2374-6149) Informa UK (Taylor & Francis)
2018 - Current Chemical Physics (0301-0104) Elsevier
2017 - Current Applied Physics A (1432-0630) Springer-Verlag
2017 - Current Molecular Informatics (1868-1751) Wiley (John Wiley & Sons)
2017 - Current Spectrochimica Acta (0371-1951) Elsevier
2016 - Current Computers & Structures (0045-7949) Elsevier
2015 - Current Chemical Physics Letters (0009-2614) Elsevier
2014 - Current Colloids and Surfaces A Physicochemical and Engineering Aspects (0927-7757) Elsevier
2014 - Current Journal of Molecular Modeling (0948-5023) Springer-Verlag
2014 - Current RSC Advances (2046-2069) The Royal Society of Chemistry
2013 - Current International Journal of Molecular Sciences (1422-0067) MDPI AG
2013 - Current The Journal of Physical Chemistry Letters (1948-7185) American Chemical Society
2012 - Current Canadian Journal of Chemistry (1480-3291) Canadian Science Publishing
2011 - Current Nanoscale (2040-3372) The Royal Society of Chemistry
2011 - Current World Journal of Modeling and Simulation (1746-7233) World Academic Press, World Academic Union
2009 - Current Portugaliae Electrochimica Acta (1647-1571) Portuguese Society of Electrochemistry
2012 - 2020 International Journal of Quantum Chemistry (1097-461X) Wiley (John Wiley & Sons)
2011 - 2020 Physical Chemistry Chemical Physics (1463-9084) The Royal Society of Chemistry
2009 - 2020 Journal of Molecular Structure (0022-2860) Elsevier
2016 - 2019 Journal of Molecular Liquids (0167-7322) Elsevier
2013 - 2019 Computational and Theoretical Chemistry (2210-271X) Elsevier
2010 - 2019 The Journal of Physical Chemistry A (1520-5215) American Chemical Society
2017 - 2018 Journal of Computational Chemistry (1096-987X) Wiley (John Wiley & Sons)
2009 - 2017 Journal of Physics B Atomic Molecular and Optical Physics (1361-6455) IOP Publishing
2008 - 2012 Physica Scripta (1402-4896) IOP Publishing