| Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems P Gkeka, G Stoltz, A Barati Farimani, Z Belkacemi, M Ceriotti, JD Chodera, ... Journal of chemical theory and computation 16 (8), 4757-4775, 2020 | 161 | 2020 |
| A molecular dynamics study of the solvation of carbon dioxide and other compounds in the ionic liquids [emim][B (CN) 4] and [emim][NTf2] AJ Silveira, S Pereda, FW Tavares, CRA Abreu Fluid Phase Equilibria 491, 1-11, 2019 | 13 | 2019 |
| Non-equilibrium molecular dynamics used to obtain Soret coefficients of binary hydrocarbon mixtures FA Furtado, AJ Silveira, CRA Abreu, FW Tavares Brazilian Journal of Chemical Engineering 32, 683-698, 2015 | 12 | 2015 |
| Molecular dynamics with rigid bodies: Alternative formulation and assessment of its limitations when employed to simulate liquid water AJ Silveira, CRA Abreu The Journal of Chemical Physics 147 (12), 2017 | 11 | 2017 |
| Performance and Analysis of the Alchemical Transfer Method for Binding-Free-Energy Predictions of Diverse Ligands L Chen, Y Wu, C Wu, A Silveira, W Sherman, H Xu, E Gallicchio Journal of Chemical Information and Modeling 64 (1), 250-264, 2023 | 6 | 2023 |
| Refinement of thermostated molecular dynamics using backward error analysis AJ Silveira, CRA Abreu The Journal of Chemical Physics 150 (11), 2019 | 3 | 2019 |
| Estrategias de muestreo en simulación molecular con cuerpos rígidos: evaluación crítica y aplicación al cálculo de energía libre de solvatación AJ Silveira | | 2018 |
