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Effective pair potentials and structure of water
(1999-05-01)
Classical Monte Carlo calculations have been performed in order to investigate the ability of the TIP4P, SPC, and SPCE water models to reproduce the structural features of liquid water. The simulations were carried out in ...
Effective pair potentials and structure of water
(1999-05-01)
Classical Monte Carlo calculations have been performed in order to investigate the ability of the TIP4P, SPC, and SPCE water models to reproduce the structural features of liquid water. The simulations were carried out in ...
Relación entre polarización y fricción en interfases agua-grafeno: un estudio atomístico.
(Universidad de Concepción., 2023)
En esta investigación se estudió la relación entre la polarización y la fricción en la interfaz agua-grafeno mediante simulación por Dinámica Molecular. Se analizaron dos casos de estudios. En primera instancia se analizó ...
Facilitated proton transfer via water autoprotolysis-electron transfer coupled reactions at thick-film modified electrodes
(Pergamon-Elsevier Science Ltd, 2020-07)
We present the derivation of a general mathematical model for facilitated proton transfer (FPT) reactions across a liquid|liquid (L|L) interface assisted by a protonatable neutral weak base at a thick organic film modified ...
Desolvation effects on the dissociation energy of diatomic molecules:Ab initio study of the dissociation of Li-F in polar media
(Springer-Verlag, 1993)
The potential curve of the ground state dissociation of Li-F in water has been studied by a combination of a standard ab initio Hartree-Fock procedure and a perturbative reaction field approach. The electrostatic solute-solvent ...
Gutmann's Donor Numbers Correctly Assess the Effect of the Solvent on the Kinetics of SNAr Reactions in Ionic Liquids
(2016)
We report an experimental study on the effect of solvents on the model SNAr reaction between 1-chloro-2,4dinitrobenzene and morpholine in a series of pure ionic liquids (IL). A significant catalytic effect is observed with ...
Ecuaciones generalizadas de diferencias finitas basadas en series de Taylor para el cálculo de propiedades ópticas no lineales
(Universidad de La GuajiraSUE CARIBEDistrito Especial, Turístico y Cultural de RiohachaMaestría en Ciencias Físicas, 2017)
En este trabajo se dedujo un nuevo conjunto de ecuaciones de diferencias finitas
basadas en la serie de Taylor para el cálculo de propiedades ópticas no lineales de
sistemas moleculares. Las expresiones se obtuvieron a ...
Líquidos iônicos carboxilatos: sínteses, caracterização e sinegismo com íons lantanídeos
(Universidade Federal de PernambucoUFPEBrasilPrograma de Pos Graduacao em Ciencia de Materiais, 2019)