Electron transfer properties from atomistic simulations and density functional theory

Publication type:
Journal article
Metadata:
Autoren
  • Joost VandeVondele
  • Marialore Sulpizi
  • Michiel Sprik
Autoren-URL
https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=fis-test-1&SrcAuth=WosAPI&KeyUT=WOS:000246401500009&DestLinkType=FullRecord&DestApp=WOS_CPL
DOI
10.2533/chimia.2007.155
Externe Identifier
  • Clarivate Analytics Document Solution ID: 166SY
ISSN
0009-4293
Ausgabe der Veröffentlichung
4
Zeitschrift
CHIMIA
Schlüsselwörter
  • density functional theory
  • electron transfer
  • Marcus theory
  • molecular dynamics
Paginierung
155 - 158
Datum der Veröffentlichung
2007
Status
Published
Titel
Electron transfer properties from atomistic simulations and density functional theory
Sub types
  • Article
  • Proceedings Paper
Ausgabe der Zeitschrift
61

Data source: Web of Science (Lite)

Other metadata sources:
Abstract
<jats:p> Marcus theory of electron transfer is the quintessential example of a successful theory in physical chemistry. In this paper, we describe the theoretical approach we have adopted to compute key parameters in Marcus theory. In our method, based on molecular dynamics simulations and density functional theory, the redox center and its environment are treated at the same level of theory. Such a detailed atomistic model describes specific solvent–solute interactions, such as hydrogen bonding, explicitly. The quantum chemical nature of our computations enables us to study the effect of chemical modifications of the redox centers and deals accurately with the electronic polarization of the environment. Based on results of previous work, we will illustrate that quantitative agreement with experiment can be obtained for differences in redox potentials and solvent reorganization energies for systems ranging from small organic compounds to proteins in solution. </jats:p>
Autoren
  • Joost VandeVondele
  • Marialore Sulpizi
  • Michiel Sprik
DOI
10.2533/chimia.2007.155
eISSN
2673-2424
ISSN
0009-4293
Ausgabe der Veröffentlichung
4
Zeitschrift
CHIMIA
Online publication date
2007
Paginierung
155 - 155
Status
Published online
Herausgeber
Swiss Chemical Society
Herausgeber URL
http://dx.doi.org/10.2533/chimia.2007.155
Datum der Datenerfassung
2022
Titel
Electron Transfer Properties from Atomistic Simulations and Density Functional Theory
Ausgabe der Zeitschrift
61

Data source: Crossref

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