Now showing items 1-10 of 47
Free energy calculation using Monte Carlo simulation
(Soc Brasileira QuimicaSao PauloBrasil, 1996)
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 ...
Molecular dynamics simulations of dielectric properties of dimethyl sulfoxide: Comparison between available potentials
(Amer Inst PhysicsWoodbury, 1997)
Lithium solvation in dimethyl sulfoxide-acetonitrile mixtures
(American Institute of Physics, 2014-12)
We present molecular dynamics simulation results pertaining to the solvation of Li+ in dimethyl sulfoxide-acetonitrile binary mixtures. The results are potentially relevant in the design of Li-air batteries that rely on ...
Thermodynamic Stabillity of Hydrogen-Bonded Systems in Polar and Nonpolar Environments
(JOHN WILEY & SONS INC, 2010)
The thermodynamic properties of a selected set of benchmark hydrogen-bonded systems (acetic acid dimer and the complexes of acetic acid with acetamide and methanol) was studied with the goal of obtaining detailed information ...
Degradation of the Oxirane Ring of Epoxidized Vegetable Oils with Solvated Acetic Acid Using Cation-exchange Resins
(Wiley VCH Verlag, 2004-05)
Vegetable oil epoxides (oxiranes) are customarily manufactured using acetic acid (AA) as oxygen carrier and reactant source, in aqueous/organic media. Further attack of the oxirane ring by AA proceeds in this acid-catalyzed ...
Solvatochromism in Binary Mixtures: First Report on a Solvation Free Energy Relationship between Solvent Exchange Equilibrium Constants and the Properties of the Medium
(AMER CHEMICAL SOC, 2009)
We have employed UV-vis spectroscopy in order to investigate details of the solvation of six solvatochromic indicators, hereafter designated as ""probes"", namely, 2,6-diphenyl-4-(2,4,6-triphenylpyridinium-1-yl) phenolate ...
A microscopic view of substitution reactions solvated by ionic liquids
(AMER INST PHYSICS, 2008)
The solvation effect of the ionic liquid 1-N-butyl-3-methylimidazolium hexafluorophosphate on nucleophilic substitution reactions of halides toward the aliphatic carbon of methyl p-nitrobenzenesulfonate (pNBS) was investigated ...
Conformational analysis of 2-bromocyclohexanone. A combined NMR, IR, solvation and theoretical approach
(John Wiley & Sons LtdW SussexInglaterra, 2001)
Experimental and theoretical study on spectral features, reactivity, solvation, topoisomerase I inhibition and in vitro cytotoxicity in human HepG2 cells of guadiscine and guadiscidine aporphine alkaloids
In this study, guadiscine (G1) and guadiscidine (G2), 7,7-dimethylaporphine alkaloids from Guatteria friesiana, have they geometric paramaters, vibrational behavior and quantum chemical properties (HOMO-LUMO, MEP, ALIE and ...