| New potential AChE inhibitor candidates AAN De Paula, JBL Martins, ML Dos Santos, LC Nascente, LAS Romeiro, ... European Journal of Medicinal Chemistry 44 (9), 3754-3759, 2009 | 65 | 2009 |
| Effects of temperature and electric field induced phase transitions on the dynamics of polarons and bipolarons LA Ribeiro, WF da Cunha, PH de Oliveria Neto, R Gargano, GM e Silva New Journal of Chemistry 37 (9), 2829-2836, 2013 | 56 | 2013 |
| Modeling diatomic potential energy curves through the generalized exponential function CS Esteves, HCB De Oliveira, L Ribeiro, R Gargano, KC Mundim Chemical Physics Letters 427 (1-3), 10-13, 2006 | 55 | 2006 |
| Electron–lattice coupling in armchair graphene nanoribbons PH de Oliveira Neto, JF Teixeira, WF Da Cunha, R Gargano, GM e Silva The journal of physical chemistry letters 3 (20), 3039-3042, 2012 | 51 | 2012 |
| Thermochemistry of molecules in the B/F/H/N system PRP Barreto, AFA Vilela, R Gargano International journal of quantum chemistry 103 (5), 659-684, 2005 | 45 | 2005 |
| A simple program to determine the reaction rate and thermodynamic properties of reacting system PRP Barreto, AFA Vilela, R Gargano Journal of Molecular Structure: THEOCHEM 639 (1-3), 167-176, 2003 | 45 | 2003 |
| Exciton dissociation and charge carrier recombination processes in organic semiconductors LA Ribeiro, PH Oliveira Neto, WF da Cunha, LF Roncaratti, R Gargano, ... The Journal of chemical physics 135 (22), 2011 | 41 | 2011 |
| Potential acetylcholinesterase inhibitors: molecular docking, molecular dynamics, and in silico prediction AS Kiametis, MA Silva, LAS Romeiro, JBL Martins, R Gargano Journal of molecular modeling 23, 1-10, 2017 | 39 | 2017 |
| Theoretical investigation of carotenoid ultraviolet spectra JBL Martins, JA Durães, MJA Sales, AFA Vilela, GM e Silva, R Gargano International Journal of Quantum Chemistry 109 (4), 739-745, 2009 | 39 | 2009 |
| Theoretical Study of CH4−CH4, CHF3−CH4, CH4−H2O, and CHF3−H2O Dimers JBL Martins, JRS Politi, E Garcia, AFA Vilela, R Gargano The Journal of Physical Chemistry A 113 (52), 14818-14823, 2009 | 37 | 2009 |
| Carbon dioxide adsorption on doped boron nitride nanotubes ENC Paura, WF da Cunha, JBL Martins, GM e Silva, LF Roncaratti, ... Rsc Advances 4 (54), 28249-28258, 2014 | 36 | 2014 |
| Critical temperature and products of intrachain polaron recombination in conjugated polymers WF da Cunha, LAR Junior, R Gargano, GM e Silva Physical Chemistry Chemical Physics 16 (32), 17072-17080, 2014 | 35 | 2014 |
| Intermolecular interactions of H2S with rare gases from molecular beam scattering in the glory regime and from ab initio calculations D Cappelletti, AFA Vilela, PRP Barreto, R Gargano, F Pirani, V Aquilanti The Journal of chemical physics 125 (13), 2006 | 34 | 2006 |
| Methanol Solvation Effect on the Proton Rearrangement of Curcumin’s Enol Forms: An Ab Initio Molecular Dynamics and Electronic Structure Viewpoint LG Santin, EM Toledo, VH Carvalho-Silva, AJ Camargo, R Gargano, ... The Journal of Physical Chemistry C 120 (36), 19923-19931, 2016 | 33 | 2016 |
| CO 2 adsorption on single-walled boron nitride nanotubes containing vacancy defects ENC Paura, WF da Cunha, LF Roncaratti, JBL Martins, GM e Silva, ... Rsc Advances 5 (35), 27412-27420, 2015 | 33 | 2015 |
| CO2 adsorption on polar surfaces of ZnO SAS Farias, E Longo, R Gargano, JBL Martins Journal of molecular modeling 19, 2069-2078, 2013 | 32 | 2013 |
| Theoretical study of the reactions BF3 + BX, where X = H or N PRP Barreto, AFA Vilela, R Gargano International journal of quantum chemistry 103 (5), 685-694, 2005 | 32 | 2005 |
| Impurity effects on polaron dynamics in graphene nanoribbons WF da Cunha, LAR Junior, AL de Almeida Fonseca, R Gargano, ... Carbon 91, 171-177, 2015 | 29 | 2015 |
| Synthesis, theoretical calculation and anticancer activity of 4, 6-diacetylresorcinol-dithiocarbazates and their Copper (II) complexes FC Lima, YAO Só, R Gargano, M Fujimori, EL França, AC Honorio-França, ... Journal of Molecular Structure 1212, 128083, 2020 | 28 | 2020 |
| The use of neural networks for fitting potential energy surfaces: A comparative case study for the H molecule TM Rocha Filho, ZT Oliveira Jr, LAC Malbouisson, R Gargano, ... International Journal of Quantum Chemistry 95 (3), 281-288, 2003 | 28 | 2003 |
