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
2 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