Zobrazeno 1 - 4
of 4
pro vyhledávání: '"Valeria García-Melgarejo"'
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
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