| Systematic procedure to parametrize force fields for molecular fluids FJ Salas, GA Méndez-Maldonado, E Nunez-Rojas, GE Aguilar-Pineda, ... Journal of Chemical Theory and Computation 11 (2), 683-693, 2015 | 57 | 2015 |
| Computational studies on the behavior of Sodium Dodecyl Sulfate (SDS) at TiO2 (rutile)/water interfaces E Núñez-Rojas, H Domínguez Journal of colloid and interface science 364 (2), 417-427, 2011 | 38 | 2011 |
| A new force field of formamide and the effect of the dielectric constant on miscibility AP de la Luz, GA Méndez-Maldonado, E Núñez-Rojas, F Bresme, ... Journal of Chemical Theory and Computation 11 (6), 2792-2800, 2015 | 26 | 2015 |
| Parametrisation of a force field of acetamide for simulations of the liquid phase JA Aguilar-Pineda, GA Méndez-Maldonado, E Núñez-Rojas, J Alejandre Molecular Physics 113 (17-18), 2716-2724, 2015 | 25 | 2015 |
| Force field benchmark of the TraPPE_UA for polar liquids: Density, heat of vaporization, dielectric constant, surface tension, volumetric expansion coefficient, and isothermal … E Núñez-Rojas, JA Aguilar-Pineda, A Pérez de la Luz, ... The Journal of Physical Chemistry B 122 (5), 1669-1678, 2018 | 21 | 2018 |
| Molecular dynamics simulations to separate benzene from hydrocarbons using polar and ionic liquid solvents E Núñez-Rojas, HM Flores-Ruiz, J Alejandre Journal of Molecular Liquids 249, 591-599, 2018 | 21 | 2018 |
| Systematic parameterization procedure to develop force fields for molecular fluids using explicit water E Núñez-Rojas, V García-Melgarejo, AP de la Luz, J Alejandre Fluid Phase Equilibria 490, 1-12, 2019 | 19 | 2019 |
| Parametrization with explicit water of solvents used in lithium-ion batteries: cyclic carbonates and linear ethers V García-Melgarejo, J Alejandre, E Núñez-Rojas The Journal of Physical Chemistry B 124 (23), 4741-4750, 2020 | 14 | 2020 |
| Constrained dipole moment density functional theory for charge distributions in force fields for the study of molecular fluids J Carmona-Espíndola, E Núñez-Rojas, V García-Melgarejo, JL Gázquez, ... The Journal of Chemical Physics 152 (12), 2020 | 12 | 2020 |
| Stability of formic acid/pyridine and isonicotinamide/formamide cocrystals by molecular dynamics simulations FJ Salas, E Núñez-Rojas, J Alejandre Theoretical Chemistry Accounts 136, 1-12, 2017 | 11 | 2017 |
| United atom model via interactions with explicit water (UAMI-EW): Alcohols and ketones V García-Melgarejo, E Núñez-Rojas, J Alejandre Journal of Molecular Liquids 323, 114576, 2021 | 9 | 2021 |
| Aggregate structures of the sorbitan monooleate (SPAN80) surfactant at TiO2 (rutile)/water interfaces by computer simulations E Nuñez-Rojas, H Domínguez Revista mexicana de física 59 (6), 530-539, 2013 | 5 | 2013 |
| Discovering the effect of solvents on poly (2-aminoethyl methacrylate) grafting onto chitosan for an in vitro skin model M González-Torres, S Vargas-Muñoz, G Leyva-Gómez, ... Carbohydrate Polymers 295, 119864, 2022 | 3 | 2022 |
| Computational studies on the behaviour of anionic and nonionic surfactants at the SiO (silicon dioxide)/water interface E Núñez-Rojas, H Dominguez arXiv preprint arXiv:1603.02168, 2016 | 3 | 2016 |
| Structure of α-Olefins on Different Solid Surfaces: A Molecular Dynamics Study D Peredo-Mancilla, H Dominguez, E Núñez-Rojas The Journal of Physical Chemistry C 117 (32), 16397-16405, 2013 | 3 | 2013 |
| Molecular dynamics simulations for liquid electrolytes of propylene carbonate with LiTFSI, LiPF6, and LiBF4 salts E Núñez-Rojas, I González, G Guzmán-González, J Alejandre Journal of Molecular Liquids 390, 122983, 2023 | 1 | 2023 |
| Free energy calculations and solubility in water of organic molecules: a numerical relation through molecular dynamics C Ramírez García, GA Méndez-Maldonado, ... Molecular Simulation 49 (4), 393-402, 2023 | 1 | 2023 |
| Efficient search of molecular interaction parameters for polar liquids J Pozos-García, E Núñez-Rojas, J Luis Quiroz-Fabián, A Pérez-Espinosa, ... Molecular Physics, e2343386, 2024 | | 2024 |
| Extraction of N-and S-compounds in gasoline and diesel from ionic liquids: A molecular dynamics study E Núñez-Rojas, KG Alarcón, J Alejandre Journal of Molecular Liquids 397, 124102, 2024 | | 2024 |
| Force Field Benchmark of the TraPPE UA for Polar Liquids: Density, Enthalpy of Vaporization, Dielectric Constant, Surface Tension, Isothermal Compressibility and Volumetric … E Nunez-Rojas, JA Aguilar-Pineda, AP de la Luz, EN de Jesus | | 2017 |
