Publications
45 references, last updated Sun Jan 29 2:17:00 2012
- [1]
- Anirban Hazra, Alexander V
Soudackov, and Sharon Hammes-Schiffer.
Isotope
Effects on the Nonequilibrium Dynamics of Ultrafast Photoinduced
Proton-Coupled Electron Trasfer Reactions in Solution.
The Journal of Physical Chemistry Letters, 2(1):36–40, 2011.
(doi:10.1021/jz101532g)
- [2]
- Alexander V Soudackov, Anirban
Hazra, and Sharon Hammes-Schiffer.
Multidimensional
treatment of stochastic solvent dynamics in photoinduced proton-coupled
electron transfer processes: Sequential, concerted, and complex branching
mechanisms.
The Journal of Chemical Physics, 135(14):144115, 2011.
(doi:10.1063/1.3651083)
- [3]
- Anirban Hazra, Alexander V
Soudackov, and Sharon Hammes-Schiffer.
Role
of solvent dynamics in ultrafast photoinduced proton-coupled electron
transfer reactions in solution.
The Journal of Physical Chemistry B, 114(38):12319–12332, 2010.
(doi:10.1021/jp1051547)
- [4]
- Charulatha Venkataraman,
Alexander V Soudackov, and Sharon
Hammes-Schiffer.
Dynamics
of Photoinduced Proton-Coupled Electron Transfer at Molecule-Semiconductor
Interfaces: A Reduced Density Matrix Approach.
The Journal of Physical Chemistry C, 114(1):487–496, 2010.
(doi:10.1021/jp908798n)
- [5]
- Sarah J Edwards, Alexander V
Soudackov, and Sharon Hammes-Schiffer.
Impact
of distal mutation on hydrogen transfer interface and substrate conformation
in soybean lipoxygenase..
The Journal of Physical Chemistry B, 114(19):6653–6660, May 2010.
(doi:10.1021/jp100133p)
- [6]
- Michelle K Ludlow, Alexander V
Soudackov, and Sharon Hammes-Schiffer.
Electrochemical
proton-coupled electron transfer of an osmium aquo complex: theoretical
analysis of asymmetric tafel plots and transfer coefficients..
Journal of the American Chemical Society, 132(4):1234–1235,
February 2010.
(doi:10.1021/ja910277p)
- [7]
- Charulatha Venkataraman,
Alexander V Soudackov, and Sharon
Hammes-Schiffer.
Photoinduced
homogeneous proton-coupled electron transfer: model study of isotope effects
on reaction dynamics..
The Journal of Chemical Physics, 131(15):154502, 2009.
(doi:10.1063/1.3249964)
- [8]
- Dhruva K Chakravorty,
Alexander V Soudackov, and Sharon
Hammes-Schiffer.
Hybrid
quantum/classical molecular dynamics simulations of the proton transfer
reactions catalyzed by ketosteroid isomerase: analysis of hydrogen bonding,
conformational motions, and electrostatics..
Biochemistry, 48(44):10608–10619, November 2009.
(doi:10.1021/bi901353v)
- [9]
- Sarah J Edwards, Alexander V
Soudackov, and Sharon Hammes-Schiffer.
Driving
force dependence of rates for nonadiabatic proton and proton-coupled electron
transfer: conditions for inverted region behavior..
The Journal of Physical Chemistry B, 113(44):14545–14548,
November 2009.
(doi:10.1021/jp907808t)
- [10]
- Michelle K Ludlow, Alexander V
Soudackov, and Sharon Hammes-Schiffer.
Theoretical
analysis of the unusual temperature dependence of the kinetic isotope effect
in quinol oxidation..
Journal of the American Chemical Society, 131(20):7094–7102, May
2009.
(doi:10.1021/ja9001184)
- [11]
- Sarah J Edwards, Alexander V
Soudackov, and Sharon Hammes-Schiffer.
Analysis
of kinetic isotope effects for proton-coupled electron transfer
reactions..
The Journal of Physical Chemistry A, 113(10):2117–2126, March
2009.
(doi:10.1021/jp809122y)
- [12]
- Malika Kumarasiri, Gregory A
Baker, Alexander V Soudackov, and Sharon
Hammes-Schiffer.
Computational
approach for ranking mutant enzymes according to catalytic reaction
rates..
The Journal of Physical Chemistry B, 113(11):3579–3583, March
2009.
(doi:10.1021/jp810363k)
- [13]
- Dhruva K Chakravorty, Malika
Kumarasiri, Alexander V Soudackov, and Sharon
Hammes-Schiffer.
Implementation
of umbrella integration within the framework of the empirical valence bond
approach..
Journal Of Chemical Theory And Computation, 4(11):1974–1980,
2008.
(doi:10.1021/ct8003386)
- [14]
- Sharon Hammes-Schiffer and
Alexander V Soudackov.
Proton-coupled
electron transfer in solution, proteins, and electrochemistry..
The Journal of Physical Chemistry B, 112(45):14108–14123, 2008.
(doi:10.1021/jp805876e)
- [15]
- Charulatha Venkataraman,
Alexander V Soudackov, and Sharon
Hammes-Schiffer.
Theoretical
formulation of nonadiabatic electrochemical proton-coupled electron transfer
at metal-solution interfaces.
The Journal of Physical Chemistry C, 112(32):12386–12397, 2008.
(doi:10.1021/jp802171y)
- [16]
- Irina Navrotskaya, Alexander V
Soudackov, and Sharon Hammes-Schiffer.
Model
system-bath Hamiltonian and nonadiabatic rate constants for proton-coupled
electron transfer at electrode-solution interfaces..
The Journal of Chemical Physics, 128(24):244712, June 2008.
(doi:10.1063/1.2940203)
- [17]
- Sharon Hammes-Schiffer,
Elizabeth Hatcher, Hiroshi Ishikita,
Jonathan H Skone, and Alexander V Soudackov.
Theoretical
Studies of Proton-Coupled Electron Transfer: Models and Concepts Relevant to
Bioenergetics..
Coordination Chemistry Reviews, 252(3-4):384–394, February 2008.
(doi:10.1016/j.ccr.2007.07.019)
- [18]
- Hiroshi Ishikita, Alexander V
Soudackov, and Sharon Hammes-Schiffer.
Buffer-assisted
proton-coupled electron transfer in a model rhenium-tyrosine complex..
Journal of the American Chemical Society, 129(36):11146–11152,
September 2007.
(doi:10.1021/ja072708k)
- [19]
- Elizabeth Hatcher, Alexander V
Soudackov, and Sharon Hammes-Schiffer.
Proton-coupled
electron transfer in soybean lipoxygenase: dynamical behavior and temperature
dependence of kinetic isotope effects..
Journal of the American Chemical Society, 129(1):187–196, January
2007.
(doi:10.1021/ja0667211)
- [20]
- Jonathan H Skone, Alexander V
Soudackov, and Sharon Hammes-Schiffer.
Calculation
of vibronic couplings for phenoxyl/phenol and benzyl/toluene self-exchange
reactions: implications for proton-coupled electron transfer
mechanisms..
Journal of the American Chemical Society, 128(51):16655–16663,
December 2006.
(doi:10.1021/ja0656548)
- [21]
- Yasuhito Ohta, Alexander V
Soudackov, and Sharon Hammes-Schiffer.
Extended
spin-boson model for nonadiabatic hydrogen tunneling in the condensed
phase..
The Journal of Chemical Physics, 125(14):144522, October 2006.
(doi:10.1063/1.2354500)
- [22]
- Yolanda A Small, Victor
Guallar, Alexander V Soudackov, and Sharon
Hammes-Schiffer.
Hydrogen
bonding pathways in human dihydroorotate dehydrogenase..
The Journal of Physical Chemistry B, 110(39):19704–19710, October
2006.
(doi:10.1021/jp065034t)
- [23]
- Christopher Mark Maupin, Kim F
Wong, Alexander V Soudackov, Sun Kim, and
Gregory A Voth.
Supporting Information: A Multi-State Empirical Valence Bond Description of
Protonatable Amino Acid Residues for Biological Simulation.
The Journal of Physical Chemistry A, 110:631–639, February
2006.
- [24]
- Christopher Mark Maupin, Kim F
Wong, Alexander V Soudackov, Sun Kim, and
Gregory A Voth.
A
multistate empirical valence bond description of protonatable amino
acids..
The Journal of Physical Chemistry A, 110(2):631–639, January
2006.
(doi:10.1021/jp053596r)
- [25]
- JB Watney, Alexander V
Soudackov, Kim F Wong, and Sharon
Hammes-Schiffer.
Calculation
of the transition state theory rate constant for a general reaction
coordinate: Application to hydride transfer in an enzyme.
Chemical Physics Letters, 418(1-3):268–271, January 2006.
(doi:10.1016/j.cplett.2005.10.129)
- [26]
- Alexander V Soudackov,
Elizabeth Hatcher, and Sharon Hammes-Schiffer.
Quantum
and dynamical effects of proton donor-acceptor vibrational motion in
nonadiabatic proton-coupled electron transfer reactions..
The Journal of Chemical Physics, 122(1):14505, 2005.
(doi:10.1063/1.1814635)
- [27]
- Elizabeth Hatcher, Alexander V
Soudackov, and Sharon Hammes-Schiffer.
Nonadiabatic
proton-coupled electron transfer reactions: impact of donor-acceptor
vibrations, reorganization energies, and couplings on dynamics and
rates..
The Journal of Physical Chemistry B, 109(39):18565–18574, October
2005.
(doi:10.1021/jp052909f)
- [28]
- M B Darkhovskii, Alexander V
Soudackov, and Andrei L Tchougreeff.
Transition
metal complexes with open d-shell in semiempirical context. Application to
analysis of Mossbauer data on spin-active iron(II) compounds.
Theoretical Chemistry Accounts, 114(1-3):97–109, January 2005.
(doi:10.1007/s00214-005-0649-9)
- [29]
- Elizabeth Hatcher, Alexander V
Soudackov, and Sharon Hammes-Schiffer.
Comparison
of dynamical aspects of nonadiabatic electron, proton, and proton-coupled
electron transfer reactions.
Chemical Physics, 319(1-3):93–100, January 2005.
(doi:10.1016/j.chemphys.2005.05.043)
- [30]
- Elizabeth Hatcher, Alexander V
Soudackov, and Sharon Hammes-Schiffer.
Proton-coupled
electron transfer in soybean lipoxygenase..
Journal of the American Chemical Society, 126(18):5763–5775, May
2004.
(doi:10.1021/ja039606o)
- [31]
- Tyler
J. F. Day, Alexander V Soudackov, M Cuma,
Udo W Schmitt, and Gregory A Voth.
A
second generation multistate empirical valence bond model for proton
transport in aqueous systems.
The Journal of Chemical Physics, 117(12):5839–5849, January 2002.
(doi:10.1063/1.1497157)
- [32]
- Viacheslav A Tikhomirov,
Alexander V Soudackov, and M V Basilevsky.
Enthalpy
surfaces for hydrogen atom transfer in a molecular crystal.
The Journal of Physical Chemistry A, 105(13):3226–3231, January
2001.
- [33]
- Alexander V Soudackov and
Sharon Hammes-Schiffer.
Derivation
of rate expressions for nonadiabatic proton-coupled electron transfer
reactions in solution.
The Journal of Chemical Physics, 113(6):2385–2396, 2000.
- [34]
- M V
Vener, I V Rostov, Alexander V Soudackov, and
M V Basilevsky.
Semiempirical
modeling free energy surfaces for proton transfer in polar aprotic
solvents.
Chemical Physics, 254(2-3):249–265, January 2000.
- [35]
- Alexander V Soudackov and
Sharon Hammes-Schiffer.
Multistate
continuum theory for multiple charge transfer reactions in solution.
The Journal of Chemical Physics, 111(10):4672–4687, January
1999.
- [36]
- Alexander V Soudackov and
Sharon Hammes-Schiffer.
Removal
of the double adiabatic approximation for proton-coupled electron transfer
reactions in solution.
Chemical Physics Letters, 299(5):503–510, January 1999.
- [37]
- Alexander V Soudackov and
Sharon Hammes-Schiffer.
Theoretical
study of photoinduced proton-coupled electron transfer through asymmetric
salt bridges.
Journal of the American Chemical Society, 121(45):10598–10607,
January 1999.
- [38]
- M V Basilevsky, Alexander V
Soudackov, and A I Voronin.
Non-equilibrium
interlevel transitions in condensed phase far away from the avoided crossing
region.
Chemical Physics, 235(1-3):281–296, January 1998.
- [39]
- Alexander V Soudackov and
K Jug.
Effective
Hamiltonian-Crystal Field on the INDO Level.
International Journal Of Quantum Chemistry, 62(4):403–418,
January 1997.
- [40]
- M V Basilevsky, M V Vener,
G V Davidovich, and Alexander V Soudackov.
Dynamics
of proton transfer reactions in polar solvent in the non-adiabatic two-state
approximation: Test calculations for carbon-carbon reaction centre.
Chemical Physics, 208(2):267–282, January 1996.
- [41]
- Alexander V Soudackov,
Andrei L Tchougreeff, and I A Misurkin.
Crystal-field
splittings and optical spectra of transition-metal mixed-ligand complexes by
effective Hamiltonian method.
International Journal Of Quantum Chemistry, 57(4):663–671,
January 1996.
- [42]
- Alexander V Soudackov,
Andrei L Tchougreeff, and I A Misurkin.
Ground-state
multiplicities and d-d excitations of transition-metal complexes by effective
Hamiltonian method.
International Journal Of Quantum Chemistry, 58(2):161–173,
January 1996.
- [43]
- M V Basilevsky, Alexander V
Soudackov, and M V Vener.
Electron-Proton
Free-Energy Surfaces for Proton Transfer Reaction in Polar Solvents - Test
Calculations for Carbon-Carbon Reaction Centers.
Chemical Physics, 200(1-2):87–106, January 1995.
- [44]
- Andrei L Tchougreeff,
Alexander V Soudackov, I A Misurkin,
H BOLVIN, and O KAHN.
High-Spin
Low-Spin Transitions in Fe(II) Complexes by Effective Hamiltonian
Method.
Chemical Physics, 193(1-2):19–26, January 1995.
- [45]
- Alexander V Soudackov,
Andrei L Tchougreeff, and I A Misurkin.
Electronic
structure and optical spectra of transition metal complexes by the effective
Hamiltonian method.
Theoretica Chimica Acta, 83(5-6):389–416, January 1992.
