List of Publications:
1)
J. Chem. Phys. 105(10),
4033, 1996 Nonadiabatic Molecular Dynamics
Simulation of Photodissociation and geminate
recombination of Iodine in Liquid Xenon, by Victor S. Batista and David
F. Coker.
2)
J. Chem. Phys. 106(17),
6923, 1997 Nonadiabatic Molecular Dynamics
Simulation of Pump-Probe Experiments on I
2 in solid rare
gases, by Victor S. Batista and David F.
Coker. (
Video
Segments)
3)
J. Chem. Phys. 106(17),
7102, 1997 Nonadiabatic Molecular Dynamics
Simulations of the Photofragmentation and Geminate
Recombination Dynamics in size-selected of I
2-Ar
ncluster
ions, by Victor S. Batista and David F. Coker.
(
Video
Segments)
4)
J. Chem. Phys.,
110(13), 6583, 1999 Erratum: On nonadiabatic
molecular dynamics simulations of the
photofragmentation and geminate recombination
dynamics in size-selected I
2-Ar
n cluster
ions, by Victor S. Batista and David F. Coker.
5)
J. Chem. Phys. 108(2),
498, 1998 Semiclassical Molecular Dynamics
Simulations of Ultrafast Photodissociation Dynamics
Associated with the Chappuis Band of Ozone, by
Victor S. Batista and William H. Miller.
6)
J. Chem. Phys., 110(8),
3736, 1999 Femtosecond Photoelectron Spectroscopy of the I
2-
anion: a semiclassical molecular dynamics
simulation method, by Victor S. Batista, Martin T. Zanni,
B. Jefferys Greenblatt,
DanielM. Neumark and
William H. Miller.
7)
J. Chem. Phys., 110(8),
3748, 1999 Femtosecond Photoelectron Spectroscopy of the
I
2- anion: characterization of the
2
Pi
g,1/2 excited state, by Martin T. Zanni,
Victor S. Batista, B. Jefferys Greenblatt,
William H. Miller and Daniel M. Neumark.
8)
J. Chem. Phys.,
110(20), 9922, 1999 Semiclassical Molecular
Dynamics Simulations of Double Proton Transfer Dynamics in 7-Azaindole dimers
, by Victor Guallar,
Victor S. Batista and William H. Miller.
9)
J. Chem. Phys. 112(13),
5566, 2000 Nonadiabatic photodissociation
dynamics of ICN in the A continuum: a semiclassical
initial value representation study, by Eduardo A. Coronado, Victor S. Batista
and William H. Miller.
10)
J. Chem. Phys. 113(21),
9510, 2000 Semiclassical molecular dynamics
simulations of the excited state intramolecular
proton transfer reaction in 2-(2'-hydroxyphenyl)-
oxazole, by Victor Guallar,
Victor S. Batista and William H. Miller.
11)
J. Phys. Chem. A,
105(12), 2591, 2001 Semiclassical dynamics in
the coherent control of nonadiabatic ICN
photodissociation, by Victor S. Batista and Paul
Brumer.
12)
J. Chem. Phys. 114(23),
10321, 2001 A Direct Approach to one Photon Interference Contributions in
the Coherent Control of Photodissociation, by
Victor S. Batista and Paul Brumer.
13)
Phys. Rev.
Lett. 89, 143201, 2002 (Also, selected for the
October 2002 issue of the
Virtual
Journal of Ultrafast Science ) Coherent control in the presence of
intrisic decoherence: proton
transfer in large molecular systems, by Victor
S. Batista and Paul Brumer.
14)
Phys. Rev.
Lett. 89, 249903, 2002
Erratum: Coherent Control in the Presence of Intrinsic Decoherence:
Proton Transfer in Large Molecular Systems [Phys. Rev. Lett.
89, 143201 (2002)], by Victor S. Batista and Paul Brumer.
15)
J. Am. Chem. Soc.
124(7), 1430, 2002 Proton Transfer Dynamics in the Activation of
Cytochrome P450eryF, by Victor Guallar, Danni L.
Harris, Victor S. Batista, William H. Miller.
16)
J. Chem. Phys. 116(7),
2748, 2002 Real time path integrals using the Herman Kluk
propagator, by John Burant and Victor S. Batista
17)
J. Phys. Chem. B 106,
8271, 2002 Semiclassical molecular dynamics
simulations of the excited state photodissociation
dynamics of H
2O in the A
1B
1 band, by
Yinghua Wu and Victor S. Batista
18)
J. Chem. Phys. 118,
6720-6724, 2003 Matching Pursuit for Simulations of Quantum Processes, by
Yinghua Wu and Victor S. Batista.
19)
J. Chem. Phys. 119, 7606,
2003 Erratum: Matching Pursuit for Simulations of Quantum Processes [J.
Chem. Phys. 118, 6720, 2003], by Yinghua Wu and
Victor S. Batista.
20)
Quantum Control:
Mathematical and Numerical Challenges (Andre Bandrauk
and Claude de Bris, Eds.), Oxford University Press,
2004 Coherent Control: Principles and Semiclassical
Implementations, by Victor S. Batista and Paul Brumer.
21)
J. Am. Chem. Soc. 125,
7989-7997, 2003 Quantum Dynamics Simulations of the Interfacial Electron
Transfer in Sensitized TiO
2 Semiconductors, by Luis G.C.
Rego and Victor S. Batista.
22)
J. Phys. Chem. B
108, 6745-6749, 2004 Model Study of Coherent-Control of the Femtosecond
Primary Event of Vision, by Samuel C. Flores and Victor S. Batista.
23)
Biophys.
J., 87(5), 2931-2941, 2004 QM/MM Study of Energy Storage and Molecular
Rearrangements due to the Primary Event in Vision, by Jose A.
Gascon and Victor S. Batista.
24)
J. Chem. Phys.
121,1676-1680, 2004 Quantum Tunneling in Multidimensional Systems: A
Matching-Pursuit Description, by Yinghua Wu and
Victor S. Batista.
25)
Photosynthesis: Fundamental
Aspects to Global Perspectives, vol. 1, (D. Bruce and A. van der
Est, ed.) Allen Press Inc., Lawrence, Kansas, 278-280,
2005 Computational Structural Model of the Oxygen Evolving Complex in
Photosystem II: Complete Ligation by Protein, Water and Chloride, by James P.
McEvoy, Jose A. Gascon,
Eduardo M. Sproviero, Victor S. Batista and Gary W.
Brudvig.
26)
J. Chem. Phys. 122, 64102,
2005 Matching-Pursuit Split Operator Fourier Transform Computations of
Thermal Correlation Functions, by Xin Chen,
Yinghua Wu and Victor S. Batista.
27)
J. Chem. Phys. 122, 154709,
2005 (Also, selected for the May 2005 issue of the
Virtual
Journal of Ultrafast Science ) Model Study of Coherent Quantum Dynamics
of Hole States in Functionalized Semiconductor Nanostructures, by Luis G.C.
Rego, Sabas G.
Abuabara and Victor S. Batista.
28)
J. Chem. Phys. 122, 084111,
2005 Is the Filinov integral conditioning
technique useful in semiclassical IVR methods
?, Michael Spanner, Victor S. Batista and Paul
Brumer.
29)
Quant. Inform.
Comput. 5, 318-334, 2005 Coherent Optical Control of
Electronic Excitations in Functionalized Semiconductor Nanostructures, Luis
G.C. Rego, Sabas G.
Abuabara and Victor S. Batista.
30)
J Chem. Theor.
Comput. 1, 674-685, 2005 QM/MM Study of the NMR
Spectroscopy of the Retinylidene
Chromophore in Visual Rhodopsin, by Jose A.
Gascon, Eduardo M. Sproviero
and Victor S. Batista.
31)
J. Chem. Phys. 122, 114114,
2005 Matching-Pursuit Split Operator Fourier Transform Simulations of
Nonadiabatic Quantum Dynamics, by Yinghua
Wu, Michael F. Herman and Victor S. Batista.
32)
J. Am. Chem. Soc. 127,
18234-18242, 2005 Influence of Thermal Fluctuations on Interfacial
Electron Transfer in Functionalized TiO
2 Semiconductors, by
Sabas G. Abuabara, Luis G.C.
Rego and Victor S. Batista.
33)
J. Chem.
Theor. Comput. 2, 175-186, 2006
A Self-Consistent Space-Domain Decomposition Method for QM/MM Computations of
Protein Electrostatic Potentials, by Jose A. Gascon,
Siegfried S.F. Leung, Enrique R. Batista and Victor S. Batista.
34)
Photochem.
Photobiol. 4, 940-949, 2005 The Mechanism of
Photosynthetic Water Splitting, by James P. McEvoy,
Jose A. Gascon, Victor S. Batista and Gary W.
Brudvig.
35)
Acc. Chem. Res 39, 184-193,
2006 supporting information
Computational Studies of the Primary Photo-Transduction Event in Visual Rhodopsin,
by Jose A. Gascon, Eduardo M. Sproviero
and Victor S. Batista.
36)
J. Inorg.
Biochem. 100, 786-800, 2006 Characterization of
Synthetic Oxomanganese Complexes and the
Inorganic-Core of the O
2-Evolving Complex in Photosystem II:
Evaluation of the DFT/B3LYP Level of Theory, by Eduardo M.
Sproviero, Jose A. Gascon,
James P. McEvoy, Gary
W. Brudvig and Victor S. Batista.
37)
J. Chem.
Theor. Comput. 4, 1119-1134,
2006 QM/MM Model of the Oxygen-Evolving Complex of Photosystem II, by
Eduardo M. Sproviero, Jose A. Gascon,
James P. McEvoy, Gary
W. Brudvig and Victor S. Batista.
38)
J. Am. Chem. Soc. 128,
3659-3668, 2006 Density functional theory and DFT+U study of transition
metal porphine adsorbed on Au(111)
surfaces and effects of applied electric fields, by Kevin Leung, Susan B.
Rempe, Peter A. Schultz, Eduardo M. Sproviero,
Victor S. Batista, Michael E. Chandross, and Craig
J. Medforth.
39)
J. Mod. Optics. 53,
2519-2532, 2006 Coherent-Control of Tunneling Dynamics in Functionalized
Semiconductor Nanostructures: A Quantum-Control Scenario Based on Stochastic
Unitary Pulses, Luis G.C. Rego, Sabas
G. Abuabara and Victor S. Batista.
40)
J. Chem. Phys. 124,
224305, 2006 Matching-Pursuit Split Operator Fourier Transform Simulations
of Excited-State Intramolecular Proton Transfer in
2-(2`-hydroxyphenyl)-oxazole, by
Yinghua Wu and Victor S. Batista.
41)
J. Chem. Phys. 125, 124313,
2006 Matching-Pursuit Split Operator Fourier Transform Simulations of
Excited-State Nonadiabatic Quantum Dynamics in
Pyrazine, by Xin Chen and
Victor S. Batista.
42)
Proceedings of SPIE -- Volume
6325 Physical Chemistry of Interfaces and Nanomaterials
V, Mark Spitler, Frank Willig,
Editors, R3250 (Aug. 30, 2006) Force Field Parameters for Large-Scale
Computational Modeling of Sensitized TiO
2 Surfaces, by
Sabas G. Abuabara, Jose A.
Gascon, Suet-Yee Leung and Victor S. Batista.
43)
Current Opinion
Struct. Biol. 17, 173-180, 2007 Structural Models of
the Oxygen-Evolving Complex of Photosystem II, by Eduardo M.
Sproviero, Jose A. Gascon,
James P. McEvoy, Gary
W. Brudvig and Victor S. Batista.
44)
J. Phys. Chem. C 111,
11982-11990, 2007 Ultrafast Photooxidation
of a Mn(II)-
terpyridine complex covalently attached to TiO
2
Nanoparticles, Sabas G. Abuabara,
Clyde W. Cady, Jason B. Baxter, Charles A. Schmuttenmaer,
Robert H. Crabtree, Gary W. Brudvig and Victor S.
Batista.
45)
Photochem.
Photobiol. 190, 274-282, 2007
The MP/SOFT Methodology for Simulations of Quantum Dynamics: Model
Simulations of the Photoisomerization of the
Retinyl Chromophore in
Rhodopsin, by Xin Chen and Victor S. Batista.
46)
J. Mod. Optics. 54:
2617-2627, 2007 Multiple Unitary Pulses for Coherent Control of Tunneling
and Decoherence, Luis G.C. Rego,
Sabas G. Abuabara and
Victor S. Batista.
47)
Phil. Trans. R. Soc. London B
363:1149-1156, 2008 QM/MM computational studies of substrate water
binding to the oxygen evolving complex of Photosystem II, by
Eduardo M. Sproviero, Katherine
Shinopoulos, Jose A. Gascon,
James P. McEvoy, Gary W. Brudvig
and Victor S. Batista.
48)
Photosynthesis. Energy
from the Sun. 14th International Congress on Photosynthesis. Eds. J. F. Allen,
E. Gautt, J.H. Golbeck
and B. Osmond,
p. 363-368, 2008,
Springer. Ligation of the C-terminus of the D1-polypeptide of photosystem
II to the Oxygen Evolving Complex of Photosystem II, by Jose A.
Gascon, Eduardo M. Sproviero,
James P. McEvoy, Gary W. Brudvig
and Victor S. Batista.
49)
Coord. Chem. Rev. 252:395-415, 2008 Computational
studies of the O
2-evolving complex of photosystem II and
biomimetic oxomanganese complexes,
by Eduardo M. Sproviero,
Jose A. Gascon, James P. McEvoy,
Gary W. Brudvig and Victor S. Batista.
50)
J. Am. Chem. Soc. 130:
3428-3442, 2008 QM/MM Study of the Catalytic Cycle of Water Splitting in
Photosystem II, by Eduardo M.
Sproviero, Jose A. Gascon,
James P. McEvoy, Gary W. Brudvig
and Victor S. Batista.
51)
Photosynth.
Res. 97:91-114, 2008 Computational insights into the O
2-evolving
complex of photosystem II, by Eduardo M.
Sproviero, James P. McEvoy,
Jose A. Gascon, Gary W. Brudvig
and Victor S. Batista.
52)
J. Am. Chem. Soc., 130: 6728-6730, 2008 supporting
information A Model of the Oxygen Evolving Center of Photosystem II
Predicted by Structural Refinement Based on EXAFS Simulations,
by Eduardo M. Sproviero,
James P. McEvoy, Jose A. Gascon,
Gary W. Brudvig and Victor S. Batista.
53)
J. Am. Chem. Soc.
130:14329-14338, 2008 Acetylacetonate anchors
for robust functionalization of TiO
2 nanoparticles with
Mn(II)-
terpyridine complexes, William R. McNamara,Robert
C. Snoeberger III, Gonghu
Li, James M. Schleicher, Clyde W. Cady, Macarena Poyatos,
Charles A. Schmuttenmaer, Robert H. Crabtree, Gary
W. Brudvig and Victor S. Batista.
54)
Proc. SPIE
7034, 70340R, 2008 Characterization of Siloxane
Adsorbates Covalently Attached to TiO
2,
Nobuhito Iguchi, Clyde Cady, Robert C.
Snoeberger III, Bryan M. Hunter, Eduardo M.
Sproviero, Charles A. Schmuttenmaer,
Robert H. Crabtree, Gary W. Brudvig and Victor S.
Batista.
55)
Energy & Environ. Sci.
2, 230-238, 2008 Deposition of an Oxomanganese
Water Oxidation Catalyst on TiO
2 Nanoparticles: Computational
Modeling, Assembly and Characterization, Gonghu Li,
Eduardo M. Sproviero, Robert C. Snoeberger
III, Nobuhito Iguchi, James D. Blakemore, Robert H.
Crabtree, Gary W. Brudvig and Victor S. Batista.
56)
Ann. Rev. Phys.
Chem. 60:293-320, 2009 Coherent Control of Quantum Dynamics with
Sequences of Unitary Phase-Kick Pulses, Luis G.C. Rego,
Lea F. Santos and Victor S. Batista.
57)
Photosynth.
Res. 102:455-470, 2009 The MoD-QM/MM
Methodology for Structural Refinement of Photosystem II and Other Biological
Macromolecules, by Eduardo M. Sproviero,
Michael B. Newcomer, Jose A. Gascon, Enrique R.
Batista, Gary W. Brudvig and Victor S. Batista.
58)
Israel J. Chem. 49:
187-197, 2009 Quantum Dynamics of the Excited State
Intramolecular Proton Transfer in 2-(2'-hydroxyphenyl)-
benzothiazole, by Justin Kim, Yinghua
Wu, Jean-Luc Bredas and Victor S. Batista.
59)
Energy &
Environ. Sci. 2, 1173-1175, 2009 Hydroxamate
Anchors for Functionalization of Semiconductor Surfaces, William R. McNamara,
Robert C. Snoeberger III, Gonghu
Li, Christiaan Richter, Laura J. Allen, Rebecca L.
Milot, Charles A. Schmuttenmaer,
Robert H. Crabtree, Gary W. Brudvig, and Victor S.
Batista.
60)
J. Phys. Chem. A
113,12532-12540, 2009 Interfacial electron transfer in TiO
2
surfaces sensitized with Ru
(II)-polypyridine complexes,
Elena Jakubikova, Robert C. Snoeberger
III, Victor S. Batista and Enrique R. Batista.
61)
Proc. SPIE 7396,
739604, 2009 The Influence of Surface Hydration on the Interfacial
Electron Transfer Dynamics from Rhodamine B into
SnO
2, Robert C. Snoeberger III,
Tianquan Lian, and Victor S.
Batista.
62)
Science
326:245-246, 2009 Energy Flow Under Control, Victor S. Batista.
63)
Dalton Trans. 45,
10078-10085, 2009 Synergistic Effect Between Anatase
and Rutile TiO
2 Nanoparticles in Dye-Sensitized Solar Cells,
Honghu Li, Christian P. Richter, Rebecca L.
Milot, Lawrence Cai, Charles A.
Schmuttenmaer, Robert H. Crabtree, Gary W.
Brudvig and Victor S. Batista.
64)
J. Phys. Chem. B 114:
14309-14319, 2010 Single molecule electron transfer dynamics in
interfacial donor-bridge-nanoparticle acceptor complexes, Shengye
Jin, Robert C. Snoeberger III, Abey
Issac, Victor S. Batista and Tianquan
Lian.
65)
J. Phys
Chem. C 114:1317-1325, 2010 Visible light sensitization of TiO
2
surfaces with Alq3 complexes, Luis G. C. Rego,
Robson da Silva, Jose A. Freire, Robert C.
Snoeberger and Victor S. Batista.
66)
J. Phys. Chem. B 114:
14214-14222, 2010 supporting
information Reversible Visible-Light Photooxidation
of an Oxomanganese Water-Oxidation Catalyst
Covalently Anchored to TiO
2 Nanoparticles, Gonghu
Li, Eduardo M. Sproviero, William R. McNamara,
Robert C. Snoeberger III, Robert H. Crabtree, Gary
W. Brudvig, and Victor S. Batista.
67)
J. Chem. Theory
Comput. 6:755-760, 2010
supporting information
Characterization of proton coupled electron transfer in a biomimetic
oxomanganese complex: Evaluation of the DFT B3LYP level
of theory, Ting Wang, Gary Brudvig, and Victor S.
Batista.
68)
Energy & Environ. Sci.
3, 917-923, 2010 Water-Stable Hydroxamate Anchors
for Functionalization of TiO
2 Surfaces with Ultrafast Interfacial
Electron Transfer, William R. McNamara, Rebecca L. Milot,
Hee-eun Song, Robert C. Snoeberger
III, Victor S. Batista, Robert H. Crabtree and Gary W. Brudvig.
69)
J. Chem. Theory
Comput. 6, 2395-2401, 2010
supporting
information Study of proton coupled electron transfer in a biomimetic
dimanganese water oxidation catalyst with terminal water
ligands, Ting Wang, Gary Brudvig, and Victor S.
Batista.
70)
Biochemistry, 49,
6302-6304, 2010 supporting
information Discrimination of saturated aldehydes by the rat I7 olfactory
receptor, Michael D. Kurland, Michael B. Newcomer, Zita
Peterlin, Kevin Ryan, Stuart Firestein
and Victor S. Batista.
71)
J. Phys. Chem. C, 114,
19433-19442 (2010) Study of Redox Species and Oxygen Vacancy Defects at
TiO
2-Electrolyte Interfaces, Robson da Silva, Luis G.C.
Rego, Jose A. Freire, Javier
Rodriguez, Daniel Laria, and Victor S. Batista.
72)
Inorganic Chemical Aspects
pp. 191-198 (2010) Some Computational Challenges in Energy Research, by Victor S. Batista.
Crabtree RH (ed), Wiley, Chichester.
73)
J. Phys. Chem. B, 115:
5234-5242 (2011) Tunneling Under Control by Sequences of Unitary Pulses,
Rajdeep Saha and Victor S.
Batista.
74)
New J. Chem., 35:998-999
(2011) DDQ as an electrocatalyst for amine
dehydrogenation, a model system for virtual hydrogen storage,
Oana R. Luca, Ting Wang, Steven J. Konezny,
Victor S. Batista and Robert H. Crabtree.
75)
J. Am. Chem. Soc., 133:
6922-6925 (2011) supporting
information Covalent Attachment of a Rhenium CO
2-Reduction
Catalyst to Rutile TiO
2 Chantelle L.
Anfuso, Robert Snoeberger III,
Allen M. Ricks, Weimin Liu, Dequan
Xiao, Victor S. Batista and Tianquan
Lian
76)
J. Am. Chem. Soc.,
133:9014-9022 (2011) supporting information
Inverse Design and Synthesis of Acac-Coumarin Anchors
for Robust TiO
2 Sensitization, Dequan
Xiao, Lauren A. Martini, Robert C. Snoeberger,
Robert H. Crabtree, and Victor S. Batista.
77)
J. Phys. Chem. A
115:7550-7558 (2011) Ultrafast Branching of Reaction Pathways in 2-(2'-
Hydroxyphenyl)benzothiazole in
Polar Acetonitrile Solution, Omar Mohammed, Sandra Luber,
Victor S. Batista and Erik Nibbering.
78)
Biochemistry 50:6312-6315
(2011).
Supporting
Information. Structural/Functional Role of Chloride in Photosystem II,
Ivan Rivalta, Muhamed
Amin, Sandra Luber, Serguei
Vassiliev, Ravi Pokhrel,
Y. Umena, K. Kawakami, Jian-Ren
Shen, Doug Bruce, Gary Brudvig,
Marilyn Gunner, Victor S. Batista.
79)
Biochemistry 50:
6308-6311 (2011).
Supporting Information.
S1 state model of the O2-evolving complex of Photosystem II, Sandra
Luber, Ivan Rivalta, Y.
Umena, K. Kawakami, Jian-Ren
Shen, N. Kamiya, Doug Bruce,
Gary Brudvig, Victor S. Batista.
80)
J. Phys. Chem.
Lett. 2:1931-1936 (2011). A Fluctuation-Induced
Tunneling Model of Electrical Conductivity in Nanoporous
TiO2 Thin Films, Steven J. Konezny,
Christiaan Richter, Robert C. Snoeberger
III, Alexander R. Parent, Gary W. Brudvig, Charles
A. Schmuttenmaer, Victor S. Batista.
81)
Biophys.
J. 101: 411-420 (2011) Supporting
Information Reengineering rate-limiting, millisecond enzyme motions by
introduction of an unnatural amino acid, Eric D. Watt, Ivan
Rivalta, Sean K. Whittier, Victor S. Batista, J. Patrick
Loria.
82)
J. Phys. Chem. A 115,
10511-10516 (2011) Supporting
Information The OH Stretching Mode of a Prototypical Photoacid
as a Local Vibrational Solvatochromic Dielectric
Probe of Solvent Environment, Mirabelle Premont-Scwarz,
Dequan Xiao, Victor S. Batista and Erik T.J.
Nibbering.
83)
Inorg.
Chem. 50:11938-11946 (2011) Thiocyanate Linkage
Isomerism in a Ruthenium Polypyridyl Complex, Ru(terpyridine)(4,4'-di tert-butyl-2,2'-bipyridine)SCN]SbF6,
with Relevance to Dye Sensitized Solar Cells, Brewster, Timothy; Ding,
Wendu; Schley, Nathan; Hazari, Nilay; Batista, Victor; Crabtree,
Robert.
84)
Proc. SPIE 8098,
809804, 2011 AC Conductivity of Nanoporous
Metal-Oxide Photoanodes for Solar Energy
Conversion, Steven J. Konezny, Diyar
Talbayev, Ismail El Beggari,
Charles A. Schmuttenmaer and Victor S. Batista.
85)
Dalton Trans. 40,
9580-9588 (2011) Pharmaceutical Formulation Affects Titanocene
Transferrin Interactions, Katherine M. Buettner,
Robert C. Snoeberger, Victor S. Batista and Ann M.
Valentine.
86)
J. Phys. Chem.
Lett. 2: 2629-2633 (2011) Noncollinear
Spins Provide a Self-Consistent Treatment of the Low-Spin State of a
Biomimetic Oxomanganese Synthetic
Trimer Inspired by the Oxygen Evolving Complex of
Photosystem II, Sijie Luo,
Ivan Rivalta, Victor S. Batista and Donald G.
Truhlar.
87)
J. Chem. Theory
Comput 8:24-35 (2012) The Kepler
Predictor Corrector Algorithm: Dynamics of Particles with One-over-R Singular
Potentials, Andreas Markmann, Frank
Graziani, Victor S. Batista.
88)
High Energy Physics, 8:
105-131 (2012). Large Scale Molecular Dynamics of Dense Plasmas: The
Cimarron Project, Frank R. Graziani, Victor S.
Batista, Lorin X. Benedict, Hui
Chen, Sophia N.Chen, Chris A. Fichtl,
James N. Glosli, Paul E. Grabowski, Alexander T.
Graf, Stefan P. Hau-Riege, Andrew U.
Hazi, Saad A.
Khairallah, A. Bruce Langdon, Richard A. London, Andreas
Markmann, Michael S. Murillo, David F. Richards, Howard
A. Scott, Ronnie Shepherd, Liam G. Stanton, Michael P. Surh,
Jon C. Weisheit, Heather D Whitley.
89)
J. ChemPhysChem.
12:3043-3044 (2012) Recent Progress in Theoretical and Computational Chemistry,
Victor S. Batista, Stefan Frimme and Markus
Reiher.
90)
J. Phys. Chem. A 116:
2775-2790 (2012) Ultrafast Vibrational Frequency Shifts Induced by
Electronic Excitations: Naphthols in Low Dielectric
Media, Dequan Xiao, Mirabelle Premont-Schwarz, Erik
T.J. Nibbering and Victor S. Batista.
91)
J. Am. Chem. Soc. 134:
8911-8917 (2012)
(2012)Interfacial Electron
Transfer in Functionalized Polyoxotitanate
Nanocrystals, Robert C. Snoeberger
III, Karin J. Young, Jiji Tang, Laura J. Allen,
Robert H. Crabtree, Gary W. Brudvig, Victor S.
Batista, and Jason B. Benedict.
92)
Proc. Natl. Acad. Sci.
USA 109(22):E1428-1436 (2012) Summary
Allosteric Pathways in the Imidazole
Glycerol Phosphate Synthase,Ivan
Rivaltaa, Mohammad M. Sultan, Ning-Shiuan Lee, Gregory
Manley, J. Patrick Loria, and Victor S. Batista.
93)
Dalton
Trans. 41: 3562-3573 (2012) Tuning redox potentials of bis
(imino)pyridine cobalt
complexes: an experimental and theoretical study involving solvent and ligand
effects, C. Moyses Araujo,
Mark D. Doherty, Steven J. Konezny,
Oana R. Luca, Alex Usyatinsky,
Hans Grade, Emil Lobkovsky, Grigorii
L. Soloveichik, Robert H. Crabtree and Victor S.
Batista.
94)
J. Chem. Phys. 116, 4892-4902
(2012)Bioinspired
High-Potential Porphyrin
Photoanodes, Gary F. Moore, Steven
Konezny, Hee-eun Song, Rebecca
L. Milot, James D. Blakemore, Minjoo
L. Lee, Victor S. Batista, Charles A. Schmuttenmaer,
Robert H. Crabtree and Gary W. Brudvig.
95)
Dalton Trans. 41:
8098-8110 (2012)Synthesis and
Computational Studies of Mg Complexes Supported by 2,2' Terpyridine Ligands, Louise
M. Guard, Julio L. Palma, William P. Stratton, Laura J. Allen, Gary W.
Brudvig, Robert H. Crabtree, Victor S. Batista and
Nilay Hazari.
96)
J. Phys. Chem. 116:
6349-6356 (2012) Supporting
InformationReduction of
Systematic Uncertainty in DFT Redox Potentials of Transition-Metal Complexes,
Steven J. Konezny, Mark D. Doherty,
Oana R. Luca, Grigorii L.
Soloveichik, Robert H. Crabtree and Victor S. Batista.
97)
New J. Chem. 36:
1149-1152 (2012) A tridentate nickel pincer for aqueous
electrocatalytic hydrogen production, Oana R. Luca,
Steven J. Konezny, James D. Blakemore, Jeremy M.
Praetorius, Dominic M. Colosi,
Shubro Saha, Graham E.
Dobereiner, Timothy J. Schmeier,
Gary W. Brudvig, Nilay
Hazari, Victor S. Batista and Robert H. Crabtree.
98)
Curr.
Opinion Chem. Biol. 16: 11-18 (2012) Oxomanganese
complexes for natural and artificial photosynthesis, Ivan Rivalta,
Gary W. Brudvig, Victor S. Batista.
99)
Mol. Phys. 110: 995-999
(2012) Tunneling through Coulombic Barriers:
Quantum Control of Nuclear Fusion, Rajdeep
Saha, Andreas Markmann,
Victor S. Batista.
100)
New J. Chem. 36: 1141-1144
(2012)Supporting Information
Oxidative Functionalization of Benzylic C-H Bonds
by DDQ, Victor S. Batista, Robert H. Crabtree, Steven J. Konezny,
Oana R. Luca, Jeremy M. Praetorius.
101)
Coord.
Chem. Rev. 256: 2503-2520 (2012) Light Driven Water Oxidation for Solar Fuels,
Karin J. Young, Lauren A. Martini, Rebecca L. Milot,
Robert C. Snoeberger III, Victor S. Batista,
Charles A. Schmuttenmaer, Robert H. Crabtree, and
Gary W. Brudvig.
102)
J. Mol. Biol. 421: 537-547
(2012) Amphiphilic Adsorption of Human Islet
Amyloid Polypeptide Aggregates to Lipid/Aqueous Interfaces,
Dequan Xiao, Li Fu, Jian Liu,
Victor S. Batista, and Elsa C.Y. Yan.
103)
J. Am. Chem. Soc.
submitted (2012) Supporting
Information Linker Rectifiers for Covalent Attachment of Transition Metal
Catalysts to Metal-Oxide Surfaces,
Julio L. Palma, Laura J. Allen, Karin J. Young, Rebecca L.
Milot, Charles A. Schmuttenmaer,
Gary W. Brudvig, Robert H. Crabtree and Victor S.
Batista.
104)
Energy
Env. Sci. 5: 9534-9542 (2012) Supporting
Information Fuel selection for regenerative organic fuel cell/flow
battery: thermodynamic consideration, C. Moyses
Araujo, Davide L. Simone,
Steven J. Konezny, Aaron Shim, Robert H. Crabtree,
Grigorii L. Soloveichik, and
Victor S. Batista.
105)
Inorg.
Chem. 51: 8704-8709 (2012)
Supporting Information
Organometallic Ni pincer complexes for the electrocatalytic
production of hydrogen, Oana R. Luca, Steven J.
Konezny, James D. Blakemore, Jeremy M.
Praetorius, Timothy J. Schmeier,
Glendon B. Hunsinger,
Victor S. Batista, Gary W. Brudvig,
Nilay Hazari, and Robert H.
Crabtree.
106)
J. Phys. Chem. C
116: 24107-24114 (2012) Orientation of a series of CO
2 reduction catalysts on
single TiO
2 using phase sensitive vibrational sum frequency
generation spectroscopy (PS-VSFGS) Chantelle L.
Anfuso, Dequan Xiao, Allen M.
Ricks, Christian F. A. Negre, Victor S. Batista and
Tianquan Lian.
107)
J. Am. Chem. Soc. 134(48), 19536-19539
(2012) Supporting
Information The active site of melanopsin: The
biological clock photoreceptor, Sivakumar
Sekharan, Jennifer N. Wei and Victor S. Batista
Slave to the Rhythm
108)
Inorg.
Chem. 52: 1860-1871 (2013) Supporting
Information Characterization of an amorphous iridium water-oxidation catalyst
electrodeposited from organometallic precursors James D. Blakemore, Michael
W. Mara, Maxwell N. Kushner-Lenhoff, Nathan D.
Schley, Steven J. Konezny, Ivan Rivalta,
Christian F. A. Negre, Robert C.
Snoeberger, Oleksandr
Kokhan, Jier Huang, Andrew
Stickrath, Lan
Anh Tran, Maria L. Parr,
Lin X. Chen, David M. Tiede, Victor S. Batista, Robert
H. Crabtree, and Gary W. Brudvig
109)
J. Mol. Biol. submitted
(2013) Study of Allosteric Inhibitors at the Heterodimer Interface
of Imidazole Glycerol Phosphate Synthase, Ning-Shiuan Lee, Ivan Rivalta, Gregory A. Manley, J. Patrick Loria, and Victor
S. Batista
110)
J. Am. Chem. Soc. 135: 3592-3598
(2013) Supporting
Information Chiral Sum Frequency Generation for In Situ Probing Proton
Exchane in Atiparallel beta-Sheets at Interfaces, Li Fu, Dequan Xiao,
Zhuguang Wang, Victor S. Batista and Elsa Yan
111)
Intl J
Quant. Chem. 113: 474-478 (2013) Supporting
InformationTheoretical EXAFS studies of a model of the
oxygen-evolving complex of photosystem II obtained with the quantum
cluster approach, Xichen Li, and Eduardo M. Sproviero,Ulf Ryde, Victor S. Batista, and Guangju Chen.
112)
J. Phys. Chem. Lett. 4, 745-748
(2013) Supporting
Information Functional Role of Pyridinium During Aqueous
Electrochemical Reduction of CO
2 on Pt(111), Mehmed
Z. Ertem, Steven J. Konezny, C. Moyses Araujo and Victor S. Batista.
113)
Inorg. Chem. accepted
(2013) Supporting
Information Hydroxamate Anchors for Improved Photoconversion in
Dye-Sensitized Solar Cells, Timothy Brewster, Steven J. Konezny,
Lauren Martini, Stafford Sheehan, Charles A. Schmuttenmaer, Victor
S. Batista and Robert H. Crabtree.
114)
J. Phys. Chem. B accepted
(2013) Supporting
Information Oxomanganese Complexes Inspired by the Oxygen-Evolving Complex of Photosystem II,
Muhamed Amin, Leslie Vogt, Serguei Vassiliev, Ivan Rivalta, Mohammad M. Sultan, Doug
Bruce, Gary W. Brudvig, Victor S. Batista, and M. R. Gunner.
115)
Dalton Trans. accepted
(2013) Supporting
Information Study of a Ni
II Pincer Electrocatalyst for
Aqueous Hydrogen Production Based on Paramagnetic
1H NMR,
Oana R. Luca, Steven J. Konezny, Eric K. Paulson, Fatemah Habib, Kurt
M. Luthy, Muralee Murugesu, Robert H. Crabtree, Victor S. Batista.
116)
Angew. Chem. Int. Ed.
52, 1-6 (2013) supporting information
Ultrafast Solvent-Assisted Electronic Level-Crossing, Fabrizio Messina, Mirabelle Premont-Schwarz, Olivier Braem, Dequan Xiao, Victor
S. Batista, Erik T. J. Nibbering, Majed Chergui.
117)
J. Phys. Chem. A
accepted (2013) supporting information
Photoinduced Proton Coupled Electron Transfer in 2-(2'-Hydroxyphenyl)benzothiazole, Sandra Luber, Katrin Adamczyk, Erik
Nibbering and Victor S. Batista.
118)
Phys. Rev. E
87, 063104 (2013) Wave packet spreading and localization in electron-nuclear scattering, Paul E. Grabowski, Andreas Markmann, Igor V. Morozov, Ilya A. Valuev, Christopher A. Fichtl, David F. Richards, Victor S. Batista, Frank R. Graziani, and Michael S. Murillo.
119)
Dalton
Trans. submitted (2013) EXAFS Simulation Refinement Based on
Broken-Symmetry DFT Geometries for the Mn (IV)-Fe(III) Center of Class
I RNR from Chlamydia trachomatis, Sandra Luber, Sophie Leung, Carmen
Herrmann, Wen-Ge Han, Louis Noodleman and Victor S. Batista.
120)
J. Am. Chem. Soc. accepted (2013) supporting information
Spectral Tuning in Halorhodopsin: The Anion Pump Photoreceptor,
Rhitankar Pal, Sivakumar Sekharan, Jennifer N, Wei, and Victor
S. Batista.
Batista Research Group