Molecular simulations of outersphere reorganization energies for intramolecular electron and hole transfer in polar solvents
dc.contributor.author | Leontyev, I V | |
dc.contributor.author | Tovmash, A V | |
dc.contributor.author | Vener, M V | |
dc.contributor.author | Rostov, Ivan | |
dc.contributor.author | Basilevsky, M V | |
dc.date.accessioned | 2015-12-13T22:52:24Z | |
dc.date.issued | 2005 | |
dc.date.updated | 2015-12-11T10:50:56Z | |
dc.description.abstract | Outersphere reorganization energies (λ) for intramolecular electron transfer (ET) and hole transfer are studied in anion- and cation-radical forms of complex organic substrates (biphenylyl-spacer-naphtyl) in polar solvents simulated by means of the nonpo | |
dc.identifier.issn | 0301-0104 | |
dc.identifier.uri | http://hdl.handle.net/1885/81555 | |
dc.publisher | Elsevier | |
dc.source | Chemical Physics | |
dc.subject | Keywords: Electron transfer; Inertial polarization; Inertialess polarization; Molecular dynamical simulation; Reorganization energy | |
dc.title | Molecular simulations of outersphere reorganization energies for intramolecular electron and hole transfer in polar solvents | |
dc.type | Journal article | |
local.bibliographicCitation.lastpage | 15 | |
local.bibliographicCitation.startpage | 4 | |
local.contributor.affiliation | Leontyev, I V, Karpov Institute of Physical Chemistry | |
local.contributor.affiliation | Tovmash, A V, Karpov Institute of Physical Chemistry | |
local.contributor.affiliation | Vener, M V, Karpov Institute of Physical Chemistry | |
local.contributor.affiliation | Rostov, Ivan, Administrative Division, ANU | |
local.contributor.affiliation | Basilevsky, M V, Karpov Institute of Physical Chemistry | |
local.contributor.authoremail | u4034512@anu.edu.au | |
local.contributor.authoruid | Rostov, Ivan, u4034512 | |
local.description.embargo | 2037-12-31 | |
local.description.notes | Imported from ARIES | |
local.description.refereed | Yes | |
local.identifier.absfor | 030799 - Theoretical and Computational Chemistry not elsewhere classified | |
local.identifier.ariespublication | MigratedxPub9831 | |
local.identifier.citationvolume | 319 | |
local.identifier.doi | 10.1016/j.chemphys.2005.03.037 | |
local.identifier.scopusID | 2-s2.0-28644450607 | |
local.identifier.uidSubmittedBy | Migrated | |
local.type.status | Published Version |
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