Continuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects

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dc.contributor.authorLeontyev, I V
dc.contributor.authorVener, M V
dc.contributor.authorRostov, Ivan
dc.contributor.authorBasilevsky, M V
dc.contributor.authorNewton, Marshall D
dc.date.accessioned2015-12-13T22:36:55Z
dc.date.available2015-12-13T22:36:55Z
dc.date.issued2003
dc.date.updated2015-12-11T09:34:17Z
dc.description.abstractThe methodology for the computation of charge transfer reorganization energies was developed. The problem of a consistent separation of inertial and electronic polarization was also solved in a simple continuum electron transfer (ET) theories. The electrostatic component of experimental equilibrium solvation energies was obtained.
dc.identifier.issn0021-9606
dc.identifier.urihttp://hdl.handle.net/1885/77001
dc.publisherAmerican Institute of Physics (AIP)
dc.sourceJournal of Chemical Physics
dc.subjectKeywords: Boundary conditions; Charge transfer; Computer simulation; Continuum mechanics; Electric charge; Electric fields; Electrostatics; Mathematical models; Molecular dynamics; Permittivity; Poisson equation; Solvents; Solvation effects; High energy physics
dc.titleContinuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects
dc.typeJournal article
local.bibliographicCitation.issue15
local.bibliographicCitation.lastpage8037
local.bibliographicCitation.startpage8024
local.contributor.affiliationLeontyev, I V, Karpov Institute of Physical Chemistry
local.contributor.affiliationVener, M V, Karpov Institute of Physical Chemistry
local.contributor.affiliationRostov, Ivan, Administrative Division, ANU
local.contributor.affiliationBasilevsky, M V, Karpov Institute of Physical Chemistry
local.contributor.affiliationNewton, Marshall D, Brookhaven National Laboratory
local.contributor.authoremailu4034512@anu.edu.au
local.contributor.authoruidRostov, Ivan, u4034512
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.absfor030799 - Theoretical and Computational Chemistry not elsewhere classified
local.identifier.ariespublicationMigratedxPub5844
local.identifier.citationvolume119
local.identifier.doi10.1063/1.1605944
local.identifier.scopusID2-s2.0-0242384207
local.identifier.uidSubmittedByMigrated
local.type.statusPublished Version

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