Now showing items 1-10 of 156
Free energy calculation using Monte Carlo simulation
(Soc Brasileira QuimicaSao PauloBrasil, 1996)
Solvation and proton-coupled electron transfer reduction potential of ²NO• to ¹HNO in aqueous solution: a theoretical investigation
(Universidade Federal de Minas GeraisBrasilICX - DEPARTAMENTO DE QUÍMICAUFMG, 2017)
A molecular dynamics study of the solvation of carbon dioxide and other compounds in the ionic liquids [emim][B(CN)4] and [emim][NTf2]
(Elsevier Science, 2019-07)
In this paper, we calculate solvation free energies of several compounds in ionic liquids. These free energies are used to compute properties such as Henry's law constants and activity coefficients, generally required in ...
FAMBE-pH: a fast and accurate method to compute the total solvation free energies of proteins
(American Chemical Society, 2008-12)
A fast and accurate method to compute the total solvation free energies of proteins as a function of pH is presented. The method makes use of a combination of approaches, some of which have already appeared in the literature; ...
Free energy of solvation of carbon nanotubes in pyridinium-based ionic liquids
(Royal Soc Chemistry, 2016)
Numerous prospective applications require the availability of individual carbon nanotubes (CNTs). Pristine CNTs, strongly hydrophobic in nature, are known to be either totally insoluble or poorly dispersible. While it is ...
Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles
The aqueous solvation of Th and Np in the IV oxidation state was examined using cluster models generated by Monte Carlo simulations and density functional theory embedded within the COSMO continuum model to approximate the ...
Solvent Polarity Considerations Are Unable to Describe Fullerene Solvation Behavior
(Amer Chemical Soc, 2014-03-27)
Atomistic molecular dynamics simulations were employed to investigate the solvation properties of the fullerene C-60 in binary water/dimethyl sulfoxide (DMSO) mixtures. Structural analysis indicates a preferential solvation ...
Molecular dynamics simulations of dielectric properties of dimethyl sulfoxide: Comparison between available potentials
(Amer Inst PhysicsWoodbury, 1997)
The initial stage of OH adsorption on Ni(111)
(Elsevier Science Sa, 2019-01)
The adsorption of OH on Ni(111) has been investigated by a combination of density functional theory and classical molecular dynamics. At low coverage, the adsorption is strong, the adsorbate carries almost unit negative ...