Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Edgar Núñez-Rojas"'
Autor:
Carlos Ramírez García, Gloria Arlette Méndez-Maldonado, José Guillermo Méndez-Bermúdez, Edgar Núñez-Rojas
Solubility in water, free energy of solvation (ΔGsolv) and free energy of hydration (ΔGhyd) were determined for 86 organic liquids using Molecular Dynamics simulations in order to find out the relation among these properties. Both, correlation betw
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c79e7dbb8a2a38a30362fb559917c15b
Publikováno v:
Fluid Phase Equilibria. 490:1-12
The three steps systematic parameterization procedure, 3SSPP, to develop force fields of polar liquids proposed by our group (J. Chem. Theory Comput. 2015, 11, 683) is reviewed. The method allows obtaining independently the charge distribution and Le
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fbc07d06fd49fb78e0c44df7111a836c
https://doi.org/10.1016/j.fluid.2019.02.018
https://doi.org/10.1016/j.fluid.2019.02.018
Autor:
Valeria García-Melgarejo, Javier Carmona-Espíndola, José Alejandre, Edgar Núñez-Rojas, José L. Gázquez
Publikováno v:
The Journal of chemical physics. 152(12)
A new procedure, based on electronic structure calculations that only requires a dipole moment value for a given molecule as input and, from which the charges for all the atoms in it are uniquely determined, is developed and applied to the study of m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8419593d82b4db91433b447ac9311ef9
https://pubmed.ncbi.nlm.nih.gov/32241143
https://pubmed.ncbi.nlm.nih.gov/32241143
Autor:
Alexander Pérez de la Luz, José Alejandre, Edith Nadir de Jesús González, Edgar Núñez-Rojas, Jorge Alberto Aguilar-Pineda
Publikováno v:
The Journal of Physical Chemistry B. 122:1669-1678
The transferable potential for a phase equilibria force field in its united-atom version, TraPPE_UA, is evaluated for 41 polar liquids that include alcohols, thiols, ethers, sulfides, aldehydes, ketones, and esters to determine its ability to reprodu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6445c34d44989aa2a3ca4526793de6b4
https://doi.org/10.1021/acs.jpcb.7b10970
https://doi.org/10.1021/acs.jpcb.7b10970
Publikováno v:
Journal of Molecular Liquids. 249:591-599
Molecular dynamics (MD) simulations are performed to study benzene extraction from dodecane using polar and ionic liquids solvents in a liquid/liquid equilibrium. Solvents that contain a ring structure with one and two nitrogen atoms are analyzed. Po
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a027413c5e2feee645bab00c167e0b95
https://doi.org/10.1016/j.molliq.2017.10.147
https://doi.org/10.1016/j.molliq.2017.10.147
Publikováno v:
Journal of Molecular Liquids. 323:114576
The strong effect that hydrogen bonding interactions have on self-diffusion coefficient and solubility of polar liquids in water is rarely used to balance the equilibrium between van der Waals and electrostatic interactions in computer simulations. T
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a2bd37c29e82e73b33fcb392aca434cf
https://doi.org/10.1016/j.molliq.2020.114576
https://doi.org/10.1016/j.molliq.2020.114576
Publikováno v:
Molecular Physics. 113:2716-2724
Molecular dynamics simulations are performed to develop new parameters for acetamide using a systematic procedure proposed by Salas et al., where the atomic charges were fitted to reproduce the experimental dielectric constant and the Lennard-Jones p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3f329bba2943cbf26fec6a3442234f12
https://doi.org/10.1080/00268976.2015.1070926
https://doi.org/10.1080/00268976.2015.1070926
Autor:
G. Arlette Méndez-Maldonado, Frank José Salas, José Alejandre, Hector Dominguez, Edgar Núñez-Rojas, Gabriel Eloy Aguilar-Pineda
Publikováno v:
Journal of Chemical Theory and Computation. 11:683-693
A new strategy to develop force fields for molecular fluids is presented. The intermolecular parameters are fitted to reproduce experimental values of target properties at ambient conditions and also the critical temperature. The partial charges are
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ccbf6fd7dd369e959176ec0d3b423fff
https://doi.org/10.1021/ct500853q
https://doi.org/10.1021/ct500853q
Publikováno v:
The Journal of Physical Chemistry C. 117:16397-16405
Molecular dynamics simulations of different α-olefin molecules on different solid surfaces, aluminum, graphite, and silicon dioxide (SiO2) were carried out. Then, studies of how α-olefins were adsorbed on the different surfaces were conducted in te
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fb49476ea3d76a409f50636d6151ec95
https://doi.org/10.1021/jp402934j
https://doi.org/10.1021/jp402934j
Publikováno v:
Theoretical Chemistry Accounts. 136
A cocrystal is a system with at least two components that can be solids or liquids at room conditions. The molecules in a cocrystal interact by hydrogen bonds producing a new crystal that has different properties than the original compounds and also
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::26081a8f6ca2e451f170f38ff52961e3
https://doi.org/10.1007/s00214-016-2024-4
https://doi.org/10.1007/s00214-016-2024-4