Browsing by Author "Beratan, David N."

Now showing items 1-20 of 35

    • 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 ...
    • 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 ...
    • 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 ...
    • 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 ...
    • 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. ...
    • 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 ...
    • 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 ...
    • 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 ...
    • 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 ...
    • 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, ...
    • 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 ...
    • 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 ...
    • 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) ...
    • Article  

      Guest editorial: Electron transfer 

      Skourtis, Spiros S.; Beratan, David N. (2006)
    • 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 ...
    • 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. ...
    • 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 ...
    • 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) ...
    • 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 ...
    • 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 ...