Results 11 to 20 of about 8,826,528 (283)
An integral equation theory for solvation effects on the molecular structural fluctuation [PDF]
The Journal of Chemical Physics, 2015 A new integral equation theory is proposed, which enables us to efficiently compute conformational distribution of a polyatomic molecule in solution phase. The solvation effect on the intramolecular correlation function is evaluated through a self-consistent procedure.
Matsumura, Yoshihiro, Sato, Hirofumi
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Replica RISM molecular solvation theory for electric double layer in nanoporous materials [PDF]
Condensed Matter PhysicsApplications of 3D-RISM-KH molecular solvation theory range from solvation energy of small molecules to phase behavior of polymers and biomolecules. It predicts the molecular mechanisms of chemical and biomolecular systems.
Andriy Kovalenko
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Competitive preferential solvation theory of weak molecular interactions
Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, 1978 The use of linear Benesi–Hildebrand, Scott or Scatchard equations to characterize molecular interactions leads frequently to anomalous results which cannot be interpreted easily in terms of traditional concepts. The situation is more serious for weak interactions, whose study requires the use of high concentrations of interacting partners.
Nagy, O.B. +2 more
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To Pass or Not To Pass: Predicting the Blood-Brain Barrier Permeability with the 3D-RISM-KH Molecular Solvation Theory. [PDF]
ACS Omega, 2019 Predicting the ability of chemical species to cross the blood–brain barrier (BBB) is an active field of research for development and mechanistic understanding in the pharmaceutical industry.
Roy D, Hinge VK, Kovalenko A.
europepmc +3 more sources
Solvation enthalpy determination for aqueous-phase reaction adsorbates from first principles ab initio molecular dynamics [PDF]
, 2023 The interplay between covalent and non-covalent interactions at the solid-liquid interface strongly influences electrocatalytic reactions. Although methods to determine the former interactions have been rigorously developed, the latter are often ...
Hee-Joon, Chun +3 more
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Quantum Chemical Microsolvation by Automated Water Placement
Molecules, 2021 We developed a quantitative approach to quantum chemical microsolvation. Key in our methodology is the automatic placement of individual solvent molecules based on the free energy solvation thermodynamics derived from molecular dynamics (MD) simulations ...
Miguel Steiner +3 more
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Physchem, 2021 The Three-Dimensional Reference Interaction Site Model (3D-RISM) with Kovalenko−Hirata (KH) closure is applied to calculate the 1,9-Decadiene/Water partition coefficients for a diverse class of compounds.
Dipankar Roy +2 more
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Extension of the approximate 3D-RISM-KH molecular solvation theory to liquid aniline and pyridines
Results in Chemistry, 2022 Four liquid aromatic nitrogen-containing compounds, viz. aniline, pyridine, 2-methylpyridine, and 2,6-dimethylpyridine, were analyzed with molecular dynamics simulations, three-dimensional reference interaction site model, and density functional theory ...
Dipankar Roy, Andriy Kovalenko
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Three-Dimensional Molecular Theory of Solvation Coupled with Molecular Dynamics in Amber [PDF]
Journal of Chemical Theory and Computation, 2010 We present the three-dimensional molecular theory of solvation (also known as 3D-RISM) coupled with molecular dynamics (MD) simulation by contracting solvent degrees of freedom, accelerated by extrapolating solvent-induced forces and applying them in large multi-time steps (up to 20 fs) to enable simulation of large biomolecules.
Tyler, Luchko +6 more
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On the theory of charge transport and entropic effects in solvated molecular junctions
The Journal of Chemical Physics, 2021 Experimental studies on single-molecule junctions are typically in need of a simple theoretical approach that can reproduce or be fitted to experimentally measured transport data. In this context, the single-level variant of the Landauer approach is most commonly used, but methods based on Marcus theory are also gaining popularity.
Jakub K. Sowa, Rudolph A. Marcus
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