Systematic Procedure To Parametrize Force Fields for Molecular Fluids
Salas, Frank José, Méndez-Maldonado, G. Arlette, Núñez-Rojas, Edgar, Aguilar-Pineda, Gabriel Eloy, Domínguez, Hector, Alejandre, José
Published in Journal of chemical theory and computation (10.02.2015)
Published in Journal of chemical theory and computation (10.02.2015)
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Force Field Benchmark of the TraPPE_UA for Polar Liquids: Density, Heat of Vaporization, Dielectric Constant, Surface Tension, Volumetric Expansion Coefficient, and Isothermal Compressibility
Núñez-Rojas, Edgar, Aguilar-Pineda, Jorge Alberto, Pérez de la Luz, Alexander, de Jesús González, Edith Nadir, Alejandre, José
Published in The journal of physical chemistry. B (08.02.2018)
Published in The journal of physical chemistry. B (08.02.2018)
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A New Force Field of Formamide and the Effect of the Dielectric Constant on Miscibility
de la Luz, Alexander Pérez, Méndez-Maldonado, G. Arlette, Núñez-Rojas, Edgar, Bresme, Fernando, Alejandre, José
Published in Journal of chemical theory and computation (09.06.2015)
Published in Journal of chemical theory and computation (09.06.2015)
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Structure of α‑Olefins on Different Solid Surfaces: A Molecular Dynamics Study
Peredo-Mancilla, Deneb, Dominguez, Hector, Núñez-Rojas, Edgar
Published in Journal of physical chemistry. C (15.08.2013)
Published in Journal of physical chemistry. C (15.08.2013)
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United atom model via interactions with explicit water (UAMI-EW): Alcohols and ketones
García-Melgarejo, Valeria, Núñez-Rojas, Edgar, Alejandre, José
Published in Journal of molecular liquids (01.02.2021)
Published in Journal of molecular liquids (01.02.2021)
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Efficient search of molecular interaction parameters for polar liquids
Pozos-García, Javier, Núñez-Rojas, Edgar, Luis Quiroz-Fabián, José, Pérez-Espinosa, Adriana, Alejandre, José
Published in Molecular physics (26.04.2024)
Published in Molecular physics (26.04.2024)
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Constrained dipole moment density functional theory for charge distributions in force fields for the study of molecular fluids
Carmona-Espíndola, Javier, Núñez-Rojas, Edgar, García-Melgarejo, Valeria, Gázquez, José L, Alejandre, José
Published in The Journal of chemical physics (31.03.2020)
Published in The Journal of chemical physics (31.03.2020)
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Free energy calculations and solubility in water of organic molecules: a numerical relation through molecular dynamics
Ramírez García, Carlos, Méndez-Maldonado, Gloria Arlette, Guillermo Méndez-Bermúdez, José, Núñez-Rojas, Edgar
Published in Molecular simulation (04.03.2023)
Published in Molecular simulation (04.03.2023)
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Parametrisation of a force field of acetamide for simulations of the liquid phase
Aguilar-Pineda, Jorge A., Méndez-Maldonado, G. Arlette, Núñez-Rojas, Edgar, Alejandre, José
Published in Molecular physics (17.09.2015)
Published in Molecular physics (17.09.2015)
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Discovering the effect of solvents on poly(2-aminoethyl methacrylate) grafting onto chitosan for an in vitro skin model
González-Torres, Maykel, Vargas-Muñoz, Susana, Leyva-Gómez, Gerardo, Méndez-Padilla, Ma. Guadalupe, Cortés, Hernán, Nuñez-Rojas, Edgar, González-Mendoza, Oswaldo, Pérez-Díaz, Mario Alberto, Ruvalcaba-Paredes, Erika Karina, Lima, Enrique, Brena, Ana María, Rodríguez-Talavera, Rogelio, Pineda, Carlos
Published in Carbohydrate polymers (01.11.2022)
Published in Carbohydrate polymers (01.11.2022)
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ADCHα-I population analysis and constrained dipole moment density functional theory in force fields for molecular simulations
Carmona-Espíndola, Javier, García-Melgarejo, Valeria, Núñez-Rojas, Edgar, Mendoza, Samantha, García, Abraham, Gázquez, José L., Alejandre, José
Published in The Journal of chemical physics (14.10.2024)
Published in The Journal of chemical physics (14.10.2024)
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Fifty Years of Molecular Simulations at UAM and in Mexico
Nuñez-Rojas, Edgar, Pérez de la Luz, Alexander, Saint-Martín, Humberto, Alejandre, José
Published in Journal of the Mexican Chemical Society (30.09.2024)
Published in Journal of the Mexican Chemical Society (30.09.2024)
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