Results 261 to 270 of about 8,826,528 (283)
Some of the next articles are maybe not open access.
A simple model of solvation within the molecular orbital theory
Chemical Physics Letters, 1975A simple model of solvation within the molecular orbital method is proposed whereby the effect of solvent molecules is simulated by the inclusion of fractional point charges at the solvent atomic centers. The method is applied to three solvation problems: the hydration of Li+ and F− and the solvation effect on the interaction between NH3 and HF.
J.Oakey Noell, Keiji Morokuma
openaire +1 more source
Molecular theory of solvation processes in dipolar and non-dipolar solvents
Journal of Molecular Liquids, 1995Abstract We describe a molecular theory of solvation dynamics which provides a detailed description of the mechanism of solvent response following a sudden change in the charge distribution of a solute molecule. The theory is based on a new renormalized linear response development which incorporates nonlinear aspects of equilibrium solvation.
Harold L. Friedman +3 more
openaire +2 more sources
Application of the 3D-RISM-KH molecular solvation theory for DMSO as solvent
Journal of Computer-Aided Molecular Design, 2019The molecular solvation theory in the form of the Three-Dimensional Reference Interaction Site Model (3D-RISM) with Kovalenko-Hirata (KH) closure relation is benchmarked for use with dimethyl sulfoxide (DMSO) as solvent for (bio)-chemical simulation within the framework of integral equation formalism.
Dipankar Roy, Andriy Kovalenko 0001
openaire +2 more sources
Molecular Theories of Solvation: Applications to Biomolecular Thermodynamics
, 2012 Solvation plays a fundamental role in determining biomolecular thermodynamics. The integral equation theory (IET) of molecular liquids is a powerful method for the description of structural and thermodynamical parameters of molecules in solutions ...
Palmer, David, Fedorov, Maxim
core +3 more sources
Density functional theory based molecular-dynamics study of aqueous fluoride solvation
The Journal of Chemical Physics, 2003We use density functional theory based molecular-dynamics simulations to study the aqueous solvation of the fluoride anion. Our studies are focused on the first solvation shell and have resulted in detailed information on its structural and dynamical properties.
Heuft, J.M., Meijer, E.J.
openaire +5 more sources
Chemical Communications, 2021
Solvation energetics is addressed with all-atom MD simulation and the energy-representation theory of solvation for the fluctuations and cosolvent-induced changes of protein structures and the aggregation equilibrium of a peptide molecule.
openaire +2 more sources
Solvation energetics is addressed with all-atom MD simulation and the energy-representation theory of solvation for the fluctuations and cosolvent-induced changes of protein structures and the aggregation equilibrium of a peptide molecule.
openaire +2 more sources
Slip boundary conditions in nanofluidics from the molecular theory of solvation
Molecular Simulation, 2011We propose the derivation and calculation of the hydrodynamic slip length from the first principles of statistical mechanics, based on a combination of linear response theory and equilibrium molecular theory of solvation. The slip length obtained is independent of the type of flow and is related to the fluid organisation near the solid surface, as ...
Kobryn, A.E., Kovalenko, A.
openaire +1 more source
Molecular Theory of Solvation and Electrical Double Layer in Nanoporous Carbon Electrodes
ECS Meeting Abstracts, 2011Abstract not Available.
openaire +2 more sources