Browsing by Author "Skourtis, Spiros S."
Now showing items 1-20 of 54
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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
Comparative study of perturbative methods for computing electron transfer tunneling matrix elements with a nonorthogonal basis set
Teklos, A.; Skourtis, Spiros S. (2006)The authors consider the problem of computing tunneling matrix elements for bridge-mediated electron transfer reactions using the Löwdin [J. Math. Phys. 3, 969 (1962)
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Article
Conformational analysis of compstatin analogues with molecular dynamics simulations in explicit water
Tamamis, Phanourios; Skourtis, Spiros S.; Morikis, D.; Lambris, J. D.; Archontis, Georgios Z. (2007)The cyclic 13-residue peptide compstatin is a potential therapeutic agent against the unregulated activation of the complement system. A thorough knowledge of its structural and dynamical properties in solution may assist ...
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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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Article
Effective two-state systems in bridge-mediated electron transfer. A Green function analysis
Skourtis, Spiros S.; Onuchic, J. N. (1993)We derived the criteria for the validity of the effective two-state picture of bridge-mediated electron transfer for a one-electron many state system. The leading error associated with the two-state reduction is calculated. ...
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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
Effects of initial state preparation on the distance dependence of electron transfer through molecular bridges and wires
Skourtis, Spiros S.; Nitzan, A. (2003)The dependence of electron transfer rates and yields in bridged molecular systems on the bridge length was discussed. The dependence of the zero-bias conduction of molecular wires on wire length were also discussed. Both ...
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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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Book Chapter
Electron transfer in proteins
Skourtis, Spiros S. (Cambridge University Press, 2014)Introduction Protein electron transfer (ET) reactions are central to biological function. They are important components of bioenergetic pathways (photosynthesis and respiration) and they are involved in biological signalling ...
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Article
Electron transfer in proteins: A novel approach for the description of donor-acceptor coupling
Skourtis, Spiros S.; Regan, J. J.; Onuchic, J. N. (1994)We propose a nonperturbative Green's function approach for analyzing the effects of conformation on electron-transfer matrix elements in proteins. This approach allows the analysis (at all levels of detail) of the contributions ...
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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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Article
Electron transfer through fluctuating bridges: On the validity of the superexchange mechanism and time-dependent tunneling matrix elements
Skourtis, Spiros S.; Archontis, Georgios Z.; Xie, Q. (2001)An attempt is made to find the most general description of the superexchange mechanism that is valid for time-dependent donor-bridge-acceptor systems. Time-dependent electron-transfer probabilities that involve single MD ...
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Article
Electron transfer through time dependent bridges: Differences between Franck-Condon and Born-Oppenheimer breakdown
Teklos, A.; Skourtis, Spiros S. (2005)We consider tunneling-mediated electron transfer through time dependent bridges. An approach is developed for computing corrections to the time dependent tunneling matrix element that arise from the breakdown of the ...
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Article
Electron transfer through time-dependent bridges: Tunneling by virtual transitions that break the Born-Oppenheimer approximation
Skourtis, Spiros S. (2003)For bridge-mediated electron transfer through time-dependent bridges it is shown that the superexchange mechanism may not be the only relevant tunneling mechanism. Electronic tunneling from donor to acceptor could also be ...
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Article
Erratum: Comparative study of perturbative methods for computing electron transfer tunneling matrix elements with a nonorthogonal basis set (Journal of Chemical Physics (2006) 125 (244103))
Teklos, A.; Skourtis, Spiros S. (2007)