| Atomic and electronic structure of molybdenum carbide phases: bulk and low Miller-index surfaces JR dos Santos Politi, F Vines, JA Rodriguez, F Illas Physical Chemistry Chemical Physics 15 (30), 12617-12625, 2013 | 222 | 2013 |
| Comparative study of the oxidative and thermal stability of vegetable oils to be used as lubricant bases JR dos Santos Politi, PRR de Matos, MJA Sales Journal of thermal analysis and calorimetry 111, 1437-1442, 2013 | 41 | 2013 |
| 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 | 35 | 2009 |
| Monte Carlo simulation of water-pyridine mixtures ALL Sinoti, JR dos Santos Politi, LCG Freitas Journal of the Brazilian Chemical Society 7 (2), 133-141, 1996 | 30 | 1996 |
| Quatro alternativas para resolver a equação de Schrödinger para o átomo de hidrogênio R Custodio, JRS Politi, M Segala, RLA Haiduke, M Cyrillo Química Nova 25, 159-170, 2002 | 23* | 2002 |
| Theoretical studies on the stability of N-methylformamide in both liquid and gas phases JMM Cordeiro, MAM Cordeiro, ARSA Bôsso, JRS Politi Chemical physics letters 423 (1-3), 67-70, 2006 | 22 | 2006 |
| Methane capture at room temperature: adsorption on cubic δ-MoC and orthorhombic β-Mo 2 C molybdenum carbide (001) surfaces S Posada-Pérez, JR dos Santos Politi, F Vines, F Illas RSC advances 5 (43), 33737-33746, 2015 | 21 | 2015 |
| Methanol, ethanol, propanol, and butanol adsorption on H-ZSM-5 zeolite: an ONIOM study RJ Costa, EAS Castro, JRS Politi, R Gargano, JBL Martins Journal of Molecular Modeling 25, 1-12, 2019 | 19 | 2019 |
| Computational analysis of vibrational frequencies and rovibrational spectroscopic constants of hydrogen sulfide dimer using MP2 and CCSD (T) JBL Martins, RP Quintino, JRS Politi, D Sethio, R Gargano, E Kraka Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 239, 118540, 2020 | 16 | 2020 |
| Complexes of water with the fluoromethanes JBL Martins, JRS Politi, AD Braga, R Gargano Chemical physics letters 431 (1-3), 51-55, 2006 | 14 | 2006 |
| ONIOM study of dissociated hydrogen and water on ZnO surface JBL Martins, CA Taft, E Longo, EAS de Castro, WF da Cunha, JRS Politi, ... International Journal of Quantum Chemistry 112 (19), 3223-3227, 2012 | 12 | 2012 |
| Comments on the quantum Monte Carlo method and the density matrix theory JR dos Santos Politi, R Custodio The Journal of chemical physics 118 (11), 4781-4783, 2003 | 9 | 2003 |
| Theoretical studies of liquids by computer simulations: the methanol-pyridine mixture ALL Sinoti, JR dos Santos Politi, LCG Freitas Journal of Molecular Structure: THEOCHEM 366 (3), 249-258, 1996 | 9 | 1996 |
| BTEX adsorption on TiO2 anatase and rutile surfaces: DFT functionals M dos Reis Vargas, EAS de Castro, JRS Politi, R Gargano, JBL Martins Journal of Molecular Modeling 25, 1-12, 2019 | 8 | 2019 |
| Lateral interaction and spectroscopic constants of CO adsorbed on ZnO ÍP de Lima, JRS Politi, R Gargano, JBL Martins Theoretical Chemistry Accounts 134, 1-8, 2015 | 7 | 2015 |
| Theoretical study of tetrahydrofuran: comparative investigation of spectroscopic and structural properties between gas and liquid phases L Tunes da Silva, JR dos Santos Politi, R Gargano International Journal of Quantum Chemistry 111 (12), 2914-2921, 2011 | 7 | 2011 |
| Are metal dopant and ligands efficient to optimize the adsorption rate of CH4, H2 and H2S on IRMOFs? Insights from factorial design NM Rodrigues, JRS Politi, JBL Martins Computational Materials Science 210, 111438, 2022 | 6 | 2022 |
| Rovibrational energy and spectroscopic constant calculations of CH 4⋯ CH 4, CH 4⋯ H 2 O, CH 4⋯ CHF 3, and H 2 O⋯ CHF 3 dimers WF Cunha, R Gargano, E Garcia, JRS Politi, AF Albernaz, JBL Martins Journal of molecular modeling 20, 1-7, 2014 | 6 | 2014 |
| Thermostability and physicochemical properties of two macauba oils and their derivatives related to their use as a lubricant base PRR de Matos, CKZ de Andrade, JDO Rodrigues, MJ Araújo Sales, ... Journal of Thermal Analysis and Calorimetry 132, 293-303, 2018 | 3 | 2018 |
| Quantum Monte Carlo with density matrix: potential energy curve derived properties VS Bonfim, NM Borges, JBL Martins, R Gargano, JRS Politi Journal of molecular modeling 23 (4), 104, 2017 | 3 | 2017 |
