/ Computational Molecular Sciences Laboratory

Selected Publications

  • Symmetry numbers and chemical reaction rates, A. Fernández-Ramos, B.A. Ellingson, R. Meana-Pañeda, J.M. C. Marques and D.G. Truhlar, Theor. Chem. Acc. 118, 813-826 (2007); doi: 10.1007/s00214-007-0328-0
  • How Different Are Two Chemical Structures?, J.M.C. Marques, J.L. Llanio-Trujillo, P.E. Abreu and F.B. Pereira, J. Chem. Inf. Model. 50,2129-2140 (2010); doi: 10.1021/ci100219f
  • An evolutionary algorithm for the global optimization of molecular clusters: application to water, benzene, and benzene cation, J.L. Llanio-Trujillo, J.M.C. Marques and F.B. Pereira, J. Phys. Chem. A 115, 2130-2138 (2011); doi: 10.1021/jp1117695
  • Improved evolutionary algorithm for the global optimization of clusters with competing attractive and repulsive interactions, S.M.A. Cruz, J.M.C. Marques and F.B. Pereira, J. Chem. Phys. 145, 154109 (2016); doi: 10.1063/1.4964780
  • GAFit: a general-purpose, user-friendly program for fitting potential energy surfaces, R. Rodríguez-Fernández, F.B. Pereira, J.M.C. Marques, E. Martínez-Núñez and S.A. Vázquez,Comput. Phys. Commun. 217, 89-98 (2017); doi:10.1016/j.cpc.2017.02.008
  • A global optimization perspective on molecular clusters, J.M.C. Marques, F.B. Pereira, J.L. Llanio-Trujillo, P.E. Abreu, M. Albertí, A. Aguilar, F. Pirani and M. Bartolomei, Phil. Trans. R. Soc. A 375, issue: 2092, 20160198 (2017); doi: 10.1098/rsta.2016.0198
  • Aggregation enhancement of coronene molecules by seeding with alkali-metal ions, M. Bartolomei, F. Pirani and J.M.C. Marques, Phys. Chem. Chem. Phys. 21, 16005-16016 (2019); selected by Editors as a 2019 HOT PCCP article; doi: 10.1039/C9CP02658D
  • A thermodynamic view on the microsolvation of ions by rare gas: application to Li+ with argon, M.N. Guimarães, M.M. de Almeida, J.M.C. Marques and F.V. Prudente, Phys. Chem. Chem. Phys. 22, 10882-10892 (2020); selected by Editors as a 2020 HOT PCCP article; doi: 10.1039/D0CP01283A
  • Calculation of diffusion coefficients of pesticides by employing molecular dynamics simulations, J.R.C. Santos, P.E. Abreu and J.M.C. Marques, J. Mol. Liq. 340, 117106 (2021); doi: 10.1016/j.molliq.2021.117106
  • Aggregation paterns of curcumin and piperine mixtures in different polar media, J.R.C. Santos, P.E. Abreu and J.M.C. Marques, Phys. Chem. Chem. Phys. 25 (2023) 19899–19910; doi: 10.1039/d3cp00096f