Browsing by Author "Beratan, David N."
Now showing items 1-20 of 35
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Article
Biological charge transfer via flickering resonance
Zhang, Y.; Liu, C.; Balaeff, A.; Skourtis, Spiros S.; Beratan, David N. (2014)Biological electron-transfer (ET) reactions are typically described in the framework of coherent two-state electron tunneling or multistep hopping. However, these ET reactions may involve multiple redox cofactors in van ...
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Article
Bridge-mediated electronic interactions: Differences between Hamiltonian and Green function partitioning in a non-orthogonal basis
Priyadarshy, S.; Skourtis, Spiros S.; Risser, S. M.; Beratan, David N. (1996)An analysis of the partitioning (projection) technique is given with emphasis on non-orthogonal basis sets. The general expression for the effective Hamiltonian obtained via Löwdin partitioning of the Schrödinger equation ...
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Article
Charge transfer in dynamical biosystems, or the treachery of (static) images
Beratan, David N.; Liu, C.; Migliore, A.; Polizzi, N. F.; Skourtis, Spiros S.; Zhang, P.; Zhang, Y. (2015)ConspectusThe image is not the thing. Just as a pipe rendered in an oil painting cannot be smoked, quantum mechanical coupling pathways rendered on LCDs do not convey electrons. The aim of this Account is to examine some ...
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Article
Chiral control of current transfer in molecules
Ben-Moshe, V.; Beratan, David N.; Nitzan, A.; Skourtis, Spiros S. (2011)Electron transmission through chiral molecules induced by circularly polarized light can be very different for mirror image structures. This behavior is described in terms of current transfer: the transfer of both charge ...
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Article
Chiral control of electron transmission through molecules
Skourtis, Spiros S.; Beratan, David N.; Naaman, R.; Nitzan, A.; Waldeck, D. H. (2008)Electron transmission through chiral molecules induced by circularly polarized light can be very different for mirror-image structures, a peculiar fact given that the electronic energy spectra of the systems are identical. ...
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Conference Object
Coherence in electron transfer pathways
Skourtis, Spiros S.; Beratan, David N.; Waldeck, D. H. (2011)Central to the view of electron-transfer reactions is the idea that nuclear motion generates a transition state geometry at which the electron/hole amplitude propagates coherently from the electron donor to the electron ...
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Article
Dexter Energy transfer pathways
Skourtis, Spiros S.; Liu, C.; Antoniou, Pavlos; Virshup, A. M.; Beratan, David N. (2016)Energy transfer with an associated spin change of the donor and acceptor, Dexter energy transfer, is critically important in solar energy harvesting assemblies, damage protection schemes of photobiology, and organometallic ...
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Book Chapter
The effects of bridge motion on electron transfer reactions mediated by tunneling
Skourtis, Spiros S.; Lin, J.; Beratan, David N. (Elsevier, 2006)This chapter provides an in-depth review of recent developments associated with dynamical effects on electron transfer (ET) processes. It discusses the regimens of validity for standard rate formulations and presents in ...
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Article
Electron transfer contact maps
Skourtis, Spiros S.; Beratan, David N. (1997)An exact approach is introduced to establish and compare quantitative structure-function relationships in electron transfer proteins. The strategy is based on the idea of an electron transfer contact map and is motivated ...
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Article
Electron transfer mechanisms
Beratan, David N.; Skourtis, Spiros S. (1998)The tunneling pathway framework description of protein electron transfer reactions has prompted a lively discussion of how structure and evolution influence electron transfer rates. Recent protein and model system experiments, ...
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Conference Object
Flavin charge transfer transitions assist DNA photolyase electron transfer
Skourtis, Spiros S.; Prytkova, T.; Beratan, David N. (2007)This contribution describes molecular dynamics, semi-empirical and ab-initio studies of the primary photo-induced electron transfer reaction in DNA photolyase. DNA photolyases are FADH--containing proteins that repair ...
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Article
Floquet analysis for vibronically modulated electron tunneling
Carias, H.; Beratan, David N.; Skourtis, Spiros S. (2011)Electron tunneling provides the primary reaction channel for electron transfer (ET) in many molecular systems. The analysis of such systems therefore requires the consideration of electronic coherence and interference ...
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Article
Fluctuations in biological and bioinspired electron-transfer reactions
Skourtis, Spiros S.; Waldeck, D. H.; Beratan, David N. (2010)Central to theories of electron transfer (ET) is the idea that nuclear motion generates a transition state that enables electron flow to proceed, but nuclear motion also induces fluctuations in the donor-acceptor (DA) ...
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Article
Guest editorial: Electron transfer
Skourtis, Spiros S.; Beratan, David N. (2006)
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Article
High and low resolution theories of protein electron transfer
Skourtis, Spiros S.; Beratan, David N. (1997)Protein-mediated electronic interactions facilitate biological electron transfer (ET) reactions. Theory and experiment are being used extensively to establish atomic-scale descriptions of these reactions. The last 20 years ...
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Article
Inelastic electron tunneling erases coupling-pathway interferences
Skourtis, Spiros S.; Waldeck, D. H.; Beratan, David N. (2004)Theoretical analysis of nonadiabatic electron-transfer reactions in molecules usually assumes that electron amplitude propagates coherently from the reductant to the oxidant via covalent and noncovalent coupling pathways. ...
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Article
A method to analyze multi-pathway effects on protein mediated donor-acceptor coupling interactions
Skourtis, Spiros S.; Onuchic, J. N.; Beratan, David N. (1996)Current strategies for analyzing donor-acceptor interactions involve mapping the dominant coupling pathways or families of pathways, followed by a numerical estimate of the interaction mediated by the paths. This strategy ...
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Article
Modulating unimolecular charge transfer by exciting bridge vibrations
Lin, Z.; Lawrence, C. M.; Xiao, D.; Kireev, V. V.; Skourtis, Spiros S.; Sessler, J. L.; Beratan, David N.; Rubtsov, I. V. (2009)(Figure Presented) Ultrafast UV-vibrational spectroscopy was used to investigate how vibrational excitation of the bridge changes photoinduced electron transfer between donor (dimethylaniline) and acceptor (anthracene) ...
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Conference Object
A molecular double slit paradigm
Skourtis, Spiros S.; Beratan, David N. (2007)This contribution describes a simple model of a molecular interferometer. We consider an electron transfer molecule consisting of electron-donating and electron-acceptor parts that are connected by a bridge. The bridge ...
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Article
Pathways, pathway tubes, pathway docking, and propagators in electron transfer proteins
Curry, W. B.; Grabe, M. D.; Kurnikov, I. V.; Skourtis, Spiros S.; Beratan, David N.; Regan, J. J.; Aquino, A. J. A.; Beroza, P.; Onuchic, J. N. (1995)The simplest views of long-range electron transfer utilize flat one-dimensional barrier tunneling models, neglecting structural details of the protein medium. The pathway model of protein electron transfer reintroduces ...