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Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-3455

VandeVondele, J; Sulpizi, M; Sprik, M (2007). Electron transfer properties from atomistic simulations and density functional theory. CHIMIA International Journal for Chemistry, 61(4):155-158.



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.

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
DDC:540 Chemistry
Date:April 2007
Deposited On:22 Mar 2009 20:36
Last Modified:05 Jun 2014 13:51
Publisher:Swiss Chemical Society
Additional Information:Copyright ©Swiss Chemical Society: CHIMIA, volume 61, page 155-158, 2007
Publisher DOI:10.2533/chimia.2007.155
Citations:Web of Science®. Times Cited: 5
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Scopus®. Citation Count: 6

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