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1) J.
Chem. Phys. 105,
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,
6923, 1997 Nonadiabatic Molecular Dynamics Simulation of
Pump-Probe Experiments on I2 in solid rare gases, by Victor S. Batista and David F. Coker. (Video Segments) |
|
3) J.
Chem. Phys. 106,
7102, 1997 Nonadiabatic Molecular Dynamics Simulations of
the Photofragmentation and Geminate Recombination Dynamics in size-selected
of I2-Arncluster ions,
by Victor S. Batista and David F. Coker. (Video Segments) |
|
4) J.
Chem. Phys. 110,
6583, 1999 Erratum: On nonadiabatic molecular dynamics
simulations of the photofragmentation and
geminate recombination dynamics in size-selected I2-Arn
cluster ions, by Victor S. Batista and David F. Coker. |
|
5) J.
Chem. Phys. 108,
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,
3736, 1999 Femtosecond Photoelectron Spectroscopy of the I2-
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,
3748, 1999 Femtosecond Photoelectron Spectroscopy of the I2- anion:
characterization of the 2 Pig,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,
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,
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,
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, 2591, 2001 Semiclassical dynamics in the
coherent control of nonadiabatic ICN photodissociation, by Victor S. Batista
and Paul Brumer. |
|
12) J.
Chem. Phys. 114,
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 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, 1430, 2002 Proton Transfer Dynamics in the Activation
of Cytochrome P450eryF, by Victor Guallar, Danni L. Harris, Victor S.
Batista, William H. Miller. |
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16) J.
Chem. Phys. 116,
2748, 2002 Real time path integrals using the Herman Kluk
propagator, by John Burant and Victor S. Batista |
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17) J.
Phys. Chem. B
106, 8271, 2002 Semiclassical molecular dynamics simulations
of the excited state photodissociation dynamics of H2O in the A 1B1
band, by Yinghua Wu and Victor S. Batista |
|
18) J.
Chem. Phys. 118,
6720, 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. |
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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 TiO2
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,
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. |
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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 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. Theory 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 TiO2 Semiconductors,
by Sabas G. Abuabara, Luis G.C. Rego and Victor S. Batista. |
|
33) J.
Chem. Theory 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. |
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35) Acc.
Chem. Res. 39, 184-193, 2006 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 O2-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. Theory Comput.
2, 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. |
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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. |
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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. |
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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 TiO2
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 TiO2 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 O2-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 O2-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 TiO2 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 TiO2, 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. |
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55) Energy & Environ. Sci. 2,
230-238, 2008 Deposition of an Oxomanganese Water Oxidation
Catalyst on TiO2 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. |
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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 TiO2
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 SnO2, Robert C. Snoeberger III, Tianquan
Lian, and Victor S. Batista. |
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62) Science 326:245-246, 2009
Energy Flow Under Control, Victor S. Batista. |
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63) Dalton Trans. 45, 10078-10085, 2009 Synergistic
Effect Between Anatase and Rutile TiO2 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 TiO2 surfaces with Alq3 complexes,
Luis G. C. Rego, Robson da Silva, Jose A. Freire, Robert C. Snoeberger and Victor
S. Batista. |
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66) J. Phys. Chem. B 114: 14214-14222,
2010 supporting information Reversible
Visible-Light Photooxidation of an Oxomanganese Water-Oxidation Catalyst
Covalently Anchored to TiO2 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 TiO2 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
TiO2-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. |
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73) J. Phys. Chem. B, 115: 5234-5242
(2011) Tunneling Under Control by Sequences of Unitary
Pulses, Rajdeep Saha and Victor S. Batista. |
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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 CO2-Reduction Catalyst to Rutile
TiO2 Chantelle L. Anfuso, Robert Snoeberger III, Allen M. Ricks,
Weimin Liu, Dequan Xiao, Victor S. Batista and Tianquan Lian |
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76) J. Am. Chem. Soc., 133:9014-9022
(2011) supporting information
Inverse Design and Synthesis of Acac-Coumarin Anchors for Robust TiO2
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. |
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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. |
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89) J. ChemPhysChem. 12:3043-3044 (2012)
Recent Progress in Theoretical and Computational Chemistry, Victor S.
Batista, Stefan Grimme 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) 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. |
|
104) 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. |
|
105) J.
Phys. Chem. C
116: 24107-24114 (2012) Orientation of a series of
CO2 reduction catalysts on single TiO2 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. |
|
106) J.
Am. Chem. Soc.
134: 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 |
|
107) 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 |
|
108) J.
Am. Chem. Soc.
135: 3592-3598 (2013) Supporting Information
Chiral Sum Frequency Generation for In Situ Probing Proton Exchange in
Antiparallel beta-Sheets at Interfaces, Li Fu, Dequan Xiao, Zhuguang Wang,
Victor S. Batista and Elsa Yan |
|
109) 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. |
|
110) J.
Phys. Chem. Lett.
4: 745-748 (2013) Supporting Information
Functional Role of Pyridinium During Aqueous Electrochemical Reduction of CO2
on Pt(111), Mehmed Z. Ertem, Steven J. Konezny, C.
Moyses Araujo and Victor S. Batista. |
|
111) Inorg.
Chem. 52:
6752-6764 (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. |
|
112) J.
Phys. Chem. B
20: 6217-6226 (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. |
|
113) Dalton
Trans. 42:
8802-8807 (2013) Supporting Information
Study of a NiII 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. |
|
114) Angew.
Chem. Int. Ed.
52: 6871-6875 (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. |
|
115) J.
Phys. Chem. A
117: 5269-5279 (2013) supporting information
Photoinduced Proton Coupled Electron Transfer in
2-(2'-Hydroxyphenyl)benzothiazole, Sandra Luber, Katrin Adamczyk, Erik
Nibbering and Victor S. Batista. |
|
116) 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. |
|
117) Solar Energy Conversion: Dynamics of
Interfacial Electron and Excitation Transfer (2013) The Royal Society of Chemistry,
Chapter 1, p. 1-36,
Ed. Piotr Piotrowiak Computational Modeling of Photocatalytic Cells by Steven Konezny and Victor S. Batista. |
|
118) J.
Am. Chem. Soc.
135: 9624-9627 (2013) supporting information
Spectral Tuning in Halorhodopsin: The Anion Pump Photoreceptor, Rhitankar
Pal, Sivakumar Sekharan, Jennifer N, Wei, and Victor S. Batista. |
|
119) Biochemistry 52: 7703-7706 (2013) supporting information
S0-State Model of the Oxygen-Evolving Complex of Photosystem II,
Rhitankar Pal, Christian F. A. Negre, Leslie Vogt, Ravi Pokhrel, Mehmed Z.
Ertem, Gary W. Brudvig, and Victor S. Batista. |
|
120) Biophys.
J 105:
2323-2332 (2013) supporting information
Membrane permeation induced by aggregates of human islet amyloid
polypeptides, Chetan Poojari, Dequan Xiao, Victor S. Batista, Birgit Strodel. |
|
121) J.
Phys. Chem. C
117: 24462-24470 (2013).
Efficiency of Interfacial Electron Transfer from Zn-Porphyrin Dyes into TiO2
Correlated to the Linker Single Molecule Conductance, Christian F. A. Negre,
Rebecca L. Milot, Lauren A. Martini, Wendu Ding, Robert H. Crabtree and
Victor S. Batista. |
|
122) Angew.
Chem. Int. Ed.
126: 209-213 (2013).
A Self Improved Water Oxidation Catalyst; Is One Site Really Enough?, Isidoro López, Mehmed Z. Ertem, Somnath Maji, Jordi
Benet-Buchholz, Anke Keidel, Uwe Kuhlmann, Peter Hildebrandt, Victor S.
Batista and Antoni Llobet. |
|
123) J.
Am. Chem. Soc.
135: 19064-19067 (2013)
Spectral Tuning of Ultraviolet Cone Pigments: An Interhelical Lock Mechanism,
Sivakumar Sekharan, Victoria L. Mooney, Ivan Rivalta, Manija A. Kazmi,
Maureen Neitz, Jay Neitz, Thomas P. Sakmar, Elsa C. Y. Yan, Victor S.
Batista. |
|
124) J.
Organomet. Chem.
762:94-97 (2013)
Supporting Information
Electrochemical Reactions of Pincer Rhodium(I)
Complexes Journal of Organometallic Chemistry, Mark D. Doherty, Steven J.
Konezny, Victor S. Batista and Grigorii L. Soloveichik. |
|
125) Proc.
Natl. Acad. Sci. USA
111: 10438–10443 (2014). Supporting Information
Unusual Kinetics of Thermal Decay of Dim-Light Photoreceptors in Vertebrate
Vision, Ying Guo, Sivakumar Sekharan, Jian Liu, Victor S. Batista, John C.
Tully, Elsa C. Y. Yan. |
|
126) Biophys.
J 107:
L05-L08 (2014). Supporting Information
QM/MM Model of the Mouse Olfactory Receptor MOR244-3 Validated by
Site-Directed Mutagenesis Experiments, Sivakumar Sekharan, Mehmed Z. Ertem,
Hanyi Zhuang, Eric Block, Hiroaki Matsunami, Ruina Zhang, Jennifer N. Wei, Yi
Pan, and Victor S. Batista. |
|
127) Chem.
Phys. Chem. 15:
1138-1147 (2014) Linker Rectifiers for Covalent Attachment of
Transition Metal Catalysts to Metal-Oxide Surfaces, Wendu Ding, Christian F.
A. Negre, Julio L. Palma, Alec C. Durrell, Laura J. Allen, Karin J. Young,
Rebecca L. Milot, Charles A. Schmuttenmaer, Gary W. Brudvig, Robert H.
Crabtree and Victor S. Batista. |
|
128) Phys.
Chem. Chem. Phys.
16: 16629-41 (2014) Substitution of a hydroxamic
acid anchor into the MK-2 dye for enhanced photovoltaic performance and water
stability in a DSSC, Christopher Koenigsmann, Bradley J. Brennan, Christian
F. A. Negre, Matthieu Koepf, Alec C. Durrell, Rebecca L. Milot, Victor S.
Batista, Gary W. Brudvig, Robert H. Crabtree, Charles A. Schmuttenmaer,Teresa S. Ripolles, Jose A. Torre and Juan Bisquert |
|
129) J.
Phys. Chem. C
118: 8316-8321 (2014). Supporting Information High-conductance
conformers in histograms of current-voltage characteristics Wendu Ding,
Christian F. A. Negre, Leslie Vogt, and Victor S. Batista. |
|
130) J.
Chem. Theory Comput 10: 3393−3400 (2014). Supporting Information Single
Molecule Rectification Induced by the Asymmetry of a Single Frontier Orbital
Wendu Ding, Christian F. A. Negre, Leslie Vogt, and Victor S. Batista. |
|
131) J.
Catalysis 310: 37-44 (2014) supporting information
Photoelectrochemical Oxidation of a Turn-On Fluorescent Probe Mediated by a
Surface Mn(II) Catalyst Covalently Attached to TiO2 Nanoparticles,
Alec C. Durrell,Gonghu Li, Matthieu Koepf, Karin J. Young, Christian F. A.
Negre, Laura J. Allen, William R. McNamara, Hee-eun Song, Victor S. Batista,
Robert H. Crabtree and Gary W. Brudvig. |
|
132) Dalton
Trans. 43:
576-583 (2014) 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. |
|
133) J.
Phys. Chem. A
118: 3090-3099 (2014). Excited State Intramolecular
Hydrogen Transfer (ESIHT) of 1,8-Dihydroxy-9,10-Anthraquinone
(DHAQ) Characterized by Ultrafast Electronic and Vibrational Spectroscopy and
Computational Modeling. Omar Mohammed, Dequan Xiao, Victor S. Batista, Erik
T. J. Nibbering. |
|
134) J.
Chem. Theory Comput 10: 5125–5135 (2014). The MoD-QM/MM
Structural Refinement Method: Characterization of Hydrogen Bonding in the
Oxytricha nova G-quadruplex Junming Ho, Michael B. Newcomer, Christina M.
Ragain, Jose A. Gascon, Enrique R. Batista, J. Patrick Loria and Victor S.
Batista. |
|
135) Biochemistry 53: 6860–6862 (2014) supporting information
Structural Changes of the Oxygen-Evolving Complex of Photosystem II induced
by the S1 to S2 Transition: A Combined XRD and QM/MM
Study, Mikhail Askerka, Jimin Wang, Gary W. Brudvig, and Victor S. Batista. |
|
136) J.
Am. Chem. Soc.
136: 16420-16429 (2014) Photoelectrochemical hole
injection revealed in polyoxotitanate nanocrystals functionalized with
organic adsorbates, Christian F. A. Negre, Karin J. Young, Ma. Belén Oviedo,
Laura J. Allen, Cristián G. Sánchez, Katarzyna N. Jarzembska, Jason B.
Benedict, Robert H. Crabtree, Philip Coppens, Gary W. Brudvig, and Victor S.
Batista. |
|
137) J.
Phys. Chem. B
119: 715-727 (2015). Steered Quantum Dynamics for
Energy Minimization, Micheline Soley, Andreas Markmann, and Victor S.
Batista. |
|
138) Top
Catal 58:
23-29 (2015) Supporting Information
Electrochemical Reduction of Aqueous Imidazolium on Pt (111) by Proton
Coupled Electron Transfer, Kuo Liao, Mikhail Askerka, Elizabeth L. Zeitler,
Andrew B. Bocarsly and Victor S. Batista. |
|
139) J.
Am. Chem. Soc.
137: 307-313 (2015) supporting information
Kinetics of Thermal Activation of an Ultraviolet Cone Pigment, Victoria L.
Mooney, Sivakumar Sekharan, Jian Liu, Elsa C. Y. Yan, Victor S. Batista. |
|
140) J.
Phys. Chem. A
119:1292-1302 (2015). Accurate Lineshapes from Sub-1
cm-1 Resolution Sum Frequency Generation Vibrational Spectroscopy
of α-Pinene at Room Temperature Amanda L. Mifflin,
Luis Velarde, Junming Ho, Brian T. Psciuk, Christian F. A. Negre, Carlena J. Ebben,
Mary Alice Upshur, Zhou Lu, Benjamin L. Strick, Regan J. Thomson, Victor S.
Batista, Hong-Fei Wang, and Franz M. Geiger. |
|
141) J.
Am. Chem. Soc.
137:1520-1529 (2015) supporting information
Facet-Dependent Photoelectrochemical Performance of TiO2
Nanostructures: An Experimental and Computational Study, Chuanhao Li, Christopher
Koenigsmann, Wendu Ding, Benjamin Rudshteyn, Ke R. Yang, Kevin P. Regan,
Steven J. Konezny, Victor S. Batista, Gary W. Brudvig, Charles A.
Schmuttenmaer and Jae-Hong Kim. |
|
142) Biochemistry 54: 820-825 (2015) supporting information
Computational Insights on Crystal Structures of the Oxygen-Evolving Complex
of Photosystem II with either Ca2+ or Ca2+ Substituted
by Sr2+, Leslie Vogt, M. Zahid Ertem, Rhitankar Pal, Gary W. Brudvig, and Victor
S. Batista. |
|
143) J.
Mat. Chem. A 3:
3868-3879 (2015) Interfacial Electron Transfer in
High-Potential Photoanodes based on Phosphorus(V)
Porphyrin Sensitizers Co-deposited on SnO2 with the IrIIICp* Water Oxidation
Precatalyst, Prashanth K. Poddutoori, .Julianne M. Thomsen, Rebecca L. Milot,
Stafford W. Sheehan, Christian F. A. Negre, Venkata K. R. Garapati, Charles
A. Schmuttenmaer, Victor S. Batista, Gary W. Brudvig, Art van der Est. |
|
144) Biochemistry 54: 1713-1716 (2015) supporting information
Analysis of the Radiation-Damage-Free X‑ray Structure of Photosystem II in Light of EXAFS
and QM/MM Data, Mikhail Askerka, Jimin Wang, Gary W. Brudvig, and Victor S. Batista. |
|
145) J.
Phys. Chem. A
119:18284-18294
(2015). Beyond Local Group Modes in Vibrational Sum Frequency
Generation. Hilary M. Chase, Brian T. Psciuk, Benjamin L. Strick, Regan J.
Thomson, Victor S. Batista and Franz M. Geiger. |
|
146) ACS
Catalysis 5:
2317-2323 (2015) supporting information
Photoinduced Water Oxidation at the Aqueous GaN (101̅0) Interface:
Deprotonation Kinetics of the First Proton-Coupled Electron-Transfer Step,
Mehmed Z. Ertem, Neerav Kharche, Victor S. Batista, Mark S. Hybertsen, John
C. Tully and James T. Muckerman. |
|
147) ACS
Catalysis 5:
2317-2323 (2015) supporting information
Triplet Oxygen Evolution Catalyzed by a Biomimetic Oxomanganese Complex:
Functional Role of the Carboxylate Buffer. Ivan Rivalta, Ke R. Yang, Gary W. Brudvig,
and Victor S. Batista. |
|
148) J.
Phys. Chem. A
119: 4800-4812 (2015) supporting information
Correlating Photoacidity to Hydrogen-Bond Structure by Using the Local O−H
Stretching Probe in Hydrogen-Bonded Complexes of Aromatic Alcohols, Brian T.
Psciuk, Mirabelle Prémont-Schwarz, Benjamin Koeppe, Sharon Keinan, Dequan
Xiao, Erik Nibbering and Victor S. Batista. |
|
149) Proc.
Natl. Acad. Sci. USA
112: E2766–E2774 (2015). Implausibility of the vibrational
theory of olfaction, Eric Block, Seogjoo Jang, Hiroaki Matsunami, Sivakumar
Sekharan, Bérénice Dethier, Mehmed Z. Ertem, Sivaji Gundala, Yi Pan, Shengju
Li, Zhen Li, Stephene N. Lodge, Mehmet Ozbil, Huihong Jiang, Sonia F.
Penalba, Victor S. Batista, and Hanyi Zhuang. |
|
150) Intl
J. Biochem. Cell Biol. 64:
75-80 (2015) Activation of OR1A1 suppresses PPAR- expression by inducing
HES-1 in cultured hepatocytes, Chunyan Wu, Yaoyao Jia, Ji Hae Lee, Yeonji
Kim, Sivakumar Sekharan, Victor S. Batista and Sung-Joon Lee. |
|
151) ACS
Catalysis 5:
3422-3429 (2015) supporting information
Behavior of the Ru-bda water oxidation catalyst covalently anchored on glassy
carbon electrodes, Roc Matheu, Laia Francas, Petko Chernev, M. Zahid Ertem,
Victor S. Batista, Michale Haumann, Xavier Sala and Antoni Llobet. |
|
152) J.
Am. Chem. Soc.
137: 7243-7250 (2015) Stable Iridium(IV)
Complexes of an Oxidation-Resistant Pyridine-Alkoxide Ligand: Highly
Divergent Redox Properties Depending on the Isomeric Form Adopted, Dimitar Y.
Shopov, Benjamin Rudshteyn, Jesús Campos, Victor S. Batista, Robert H.
Crabtree, and Gary W. Brudvig. |
|
153) J.
Phys. Chem. Lett.
6: 1310-1315 (2015) Characterization of Parallel β-Sheets
at Interfaces by Chiral Sum Frequency Generation Spectroscopy, Li Fu,
Zhuguang Wang, Brian T. Psciuk, Dequan Xiao, Victor S. Batista and Elsa C. Y.
Yan. |
|
154) J.
Phys. Chem. Lett.
6: 2393-2398 (2015) Crucial Role of Nuclear Dynamics
for Electron Injection in a Dye–Semiconductor Complex, Adriano Monti,
Christian F. A. Negre, Victor S. Batista, Luis G. C. Rego, Huub J. M. de
Groot, and Franco Buda. |
|
155) Proc.
Natl. Acad. Sci. USA
112:E3155 (2015). Reply to Turin et al.: Vibrational
theory of olfaction is implausible. Eric Block, Seogjoo Jang, Hiroaki
Matsunami, Victor S. Batista, and Hanyi Zhuang. |
|
156) J.
Am. Chem. Soc.
137:10786-10795 (2015). supporting information
Intramolecular proton transfer boosts water oxidation catalyzed by a Ru
complex. Roc Matheu, Mehmed Z. Ertem, Jordi Benet-Buchholz, Eugenio Coronado,
Victor S. Batista and Antoni Llobet. |
|
157) J.
Diabetes Research.
Article ID 612051 (2015) New Insights from Sum Frequency
Generation Vibrational Spectroscopy into the Interactions of Islet Amyloid
Polypeptides with Lipid Membranes, Li Fu, Zhuguang Wang, V. Batista and Elsa
C. Y. Yan. |
|
158) Biochemistry 54: 5783–5786 (2015) supporting information
NH3 Binding to the S2 State of the Oxygen Evolving
Complex of Photosystem II: Analogue to H2O Binding during the S2-S3
Transition, Mikhail Askerka, David Vinyard, Gary W. Brudvig, and Victor S. Batista. |
|
159) J.
Org. Chem. 80:
9881-9888 (2015) Preparation of Halogenated Fluorescent
Diaminophenazine Building Blocks, Matthieu Koepf, Shin Hee Lee, Bradley J.
Brennan, Dalvin D. Méndez-Hernández, Victor S. Batista, Gary W. Brudvig,
Robert H. Crabtree. |
|
160) J.
Electrochem. Soc.
162: H938-H944 (2015) Isotopic Probe Illuminates the
Role of the Electrode Surface in Proton Coupled Hydride Transfer
Electrochemical Reduction of Pyridinium on Pt(111),
Elizabeth L. Zeitler, M. Z. Ertem, J. E. Pander, Y. Yan, Victor S. Batista
and Andrew B. Bocarsly. |
|
161) ACS
Catalysis 5:
7104-7113 (2015) Mechanism of Manganese-Catalyzed Oxygen Evolution
from Experimental and Theoretical Analyses of 18O Kinetic Isotope
Effects, Sahr Khan, Ke Yang, M. Zahid Ertem, Victor S. Batista and Gary W.
Brudvig. |
|
162) J.
Chem. Theory Comput 11: 5888–5896 (2015). Computational
Design of Intrinsic Molecular Rectifiers based on Asymmetric
Functionalization of N-phenylbenzamide, Wendu Ding, Matthiew Koepf,
Christopher Koenigsmann, Arunabh Batra, Latha Venkataraman, Christian Negre,
Gary W. Brudvig, Robert H. Crabree, Charles A. Schmuttemnaer and Victor S.
Batista. |
|
163) J.
Phys. Chem. A
120: 1919-1927 (2016) Assessment of DFT for Computing
Sum Frequency Generation Spectra of an Epoxydiol and a Deuterated
Isotopologue at Fused Silica/Vapor Interfaces, Hilary M. Chase, Benjamin
Rudshteyn, Brian T. Psciuk, Mary Alice Upshur, Benjamin F. Strick, Regan J.
Thomson, Victor S. Batista, and Franz M. Geiger. |
|
164) J.
Phys. Chem. C
120: 1657-1665 (2016) Orientation of
Cyano-Substituted Bipyridine Re (I) fac-Tricarbonyl Electrocatalysts Bound to
Conducting Au Surfaces, Melissa L. Clark, Benjamin Rudshteyn, Aimin Ge,
Steven A. Chabolla, Charles W. Wachan, Brian T. Psciuk, Jia Song, Gabriele
Canzi, Tianquan Lian, Victor S. Batista and Clifford P. Kubiak. |
|
165) Chem.
Comm. 52: 2972-2975 (2016) Molecular
Titanium-Hydroxamate Complexes as Models for TiO 2 Surface Binding, Bradley
Brennan, Jeffrey Chen, Benjamin Rudshteyn, Subhajyoti Chaudhuri, Brandon
Mercado, Victor S Batista, Robert H Crabtree, Gary Brudvig. |
|
166) New
J. Chem. 40: 1974-1981 (2016) Facile
solvolysis of a surprisingly twisted tertiary amide, Aaron J. Bloomfield,
Subhajyoti Chaudhuri, Brandon Q. Mercado, Victor S. Batista and Robert H.
Crabtree. |
|
167) Sci.
Rep. 6:
19940, 1-16 (2016) Allosteric Pathways in the PPARγ-RXRα nuclear
receptor complex, Clarisse G. Ricci, Rodrigo L. Silveira, Ivan Rivalta,
Victor S. Batista & Munir S. Skaf |
|
168) J.
Am. Chem. Soc.
138: 884-892 (2016) Ultrafast Photoinduced
Interfacial Proton Coupled Electron Transfer from CdSe Quantum Dots to
4,4-Bipyridine, Jinquan Chen, Kaifeng Wu, Benjamin Rudshteyn, Yanyan Jia,
Wendu Ding, Zhao-Xiong Xie, Victor S. Batista, and Tianquan Lian |
|
169) Inorg.
Chem. 55:
1623-1632 (2016) Experimental and Theoretical Study of
CO2 Insertion into Ruthenium
Hydride Complexes, Srinivasan Ramakrishnan, Kate M. Waldie, Ingolf Warnke,
Antonio G. De Crisci, Victor S. Batista, Robert M. Waymouth, Christopher E.
D. Chidsey. |
|
170) J.
Phys. Chem. A
120: 3260–3269 (2016) A Time-Sliced Thawed
Gaussian Propagation Method for Simulations
of Quantum Dynamics, Xiangmeng Kong, Andreas Markmann, and Victor S Batista. |
|
171) Biochemistry 55: 981–984 (2016) supporting information
The S3 State of the O2-Evolving Complex of Photosystem II: Insights from
QM/MM, EXAFS and Femtosecond X-ray Diffraction, Mikhail Askerka, Jimin
Wang, David J. Vinyard, Gary W. Brudvig, and Victor S. Batista. |
|
172) J.
Am. Chem. Soc.
138: 5511-5514 (2016) supporting information
Solution Structures of Highly Active Molecular Ir Water-Oxidation Catalysts from
Density Functional Theory Combined with High-Energy X‑ray
Scattering and EXAFS Spectroscopy, Ke R. Yang, Adam J.
Matula, Gihan Kwon, Jiyun Hong, Stafford W. Sheehan, Julianne M. Thomsen,
Gary W. Brudvig, Robert H. Crabtree, David M. Tiede, Lin X. Chen, and Victor
S. Batista. |
|
173) Phys.
Rev. Lett.
116, 217601 (2016) supporting information
The Role of Tensorial Electronic Friction in Energy Transfer at Metal
Surfaces, Mikhail Askerka, Reinhard J. Maurer Victor S. Batista and John C.
Tully. |
|
174) Theor.
Chem. Acc. 135:
110 (2016) Ultraviolet vision: photophysical properties of
the unprotonated retinyl Schiff base in the Siberian hamster cone pigment, Andrea Bonvicini,
Baptiste Demoulin, Salvatore F Altavilla, Artur Nenov, Mohsen MT El-Tahawy,
Javier Segarra-Martí, Angelo Giussani, Victor S Batista, Marco Garavelli,
Ivan Rivalta. |
|
175) J.
Phys. Chem. C
120: 12578-12589 (2016). supporting information Sum
Frequency Generation Spectroscopy and Molecular Dynamics Simulations Reveal A
Rotationally Fluid Adsorption State of α-Pinene on Silica, Junming
Ho, Brian T. Psciuk, Hilary Chase, Benjamin Rudshteyn, Mary Alice Upshur; Li
Fu; Regan J. Thomson, Hong-Fei Wang, Franz M. Geiger, and Victor S. Batista. |
|
176) Structure 24, 1155-1166 (2016).
Dissecting Dynamic Allosteric Pathways Using Chemically Related
Small-Molecule Activators, George P. Lisi, Gregory A. Manley, Heidi
Hendrickson, Ivan Rivalta, Victor S. Batista, J. Patrick Loria. |
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177) Method.
Enzymol.
577:443-481 (2016) The MoD-QM/MM Method: Applications
to Studies of Photosystem II and DNA G-Quadruplexes, Mikhail Askerka, Junming
Ho, Enrique R. Batista, Jose A. Gascon and Victor S. Batista. |
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178) J.
Phys. Chem. C
xxx: xxxx-xxxx (2016) supporting information
Surface-Induced Anisotropic Binding of a Rhenium CO2-Reduction
Catalyst on Rutile TiO2 (110) Surfaces, Aimin Ge, Benjamin
Rudshteyn, Brian T. Psciuk, Dequan Xiao, Jai Song, Chantelle L. Anfuso, Allen
M. Ricks, Victor S. Batista and Tianquan Lian. |
|
179) New
J. Chem. 40:
7373-7378 (2016) Structure–function relationships in single
molecule rectification by N-phenylbenzamide derivatives, Christopher
Koenigsmann, Wendu Ding, Matthieu Koepf, Arunbah Batra, Latha Venkataraman,
Christian F.A. Negre, Gary W. Brudvig, Robert H. Crabtree, Victor S. Batista,
Charles A. Schmuttenmaer. |
|
180) J.
Am. Chem. Soc.
138: 8076-8079 (2016) Electrochemical CO2
Reduction to Hydrocarbons on a Heterogeneous Molecular Cu Catalyst in Aqueous
Solution, Zhe Weng, Jianbing Jiang, Yueshen Wu, Zishan Wu, Xiaoting Guo, Kelly L.
Materna, Wen Liu, Victor S.
Batista, Gary W. Brudvig, Hailiang Wang. |
|
181) Phys.
Chem. Chem. Phys.
18: 18678-18682 (2016) Molecular design of
light-harvesting photosensitizers: effect of varied linker conjugation on
interfacial electron transfer, Jianbing Jiang, John R. Swierk, Svante
Hedstrom, Adam J. Matula, Robert H. Crabtree, Victor S. Batista, Charles A.
Schmuttenmaer and Gary W. Brudvig. |
|
182) Nano
Energy 26:
677-691 (2016) Quantitative structure-property relationship
model leading to virtual screening of fullerene derivatives: Exploring
structural attributes critical for photoconversion efficiency of polymer
solar cell acceptors, Supratik Kar, Natalia Sizochenko, Lucky Ahmed, Victor
S. Batista, Jerzy Leszczynski. |
|
183) Phys.
Rev. B 94
(11), 115432 (2016) Ab-initio tensorial electronic friction
for molecules on metal surfaces: nonadiabatic vibrational relaxation,
Reinhard J. Maurer, Mikhail Askerka, Victor S. Batista and John C. Tully. |
|
184) ACS
Catalysis 6:
5371-5377 (2016) Heterogenized Iridium Water-Oxidation
Catalyst from a Silatrane Precursor, Kelly L. Materna,
Benjamin Rudshteyn, Bradley J. Brennan, Morgan H. Kane, Aaron J. Bloomfield,
Daria L. Huang, Dimitar Y. Shopov, Victor S. Batista, Robert H. Crabtree, and
Gary W. Brudvig |
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185) Inorg.
Chem. 55:
8121-8129 (2016) An organometallic iridium complex
containing a dianionic, tridentate, mixed
organic-inorganic ligand, Aaron J. Bloomfield, Adam Matula, Brandon Q.
Mercado, Victor S. Batista and Robert H. Crabtree. |
|
186) Biochemistry 55: 4432-4436 (2016)
Ammonia binding in the second coordination sphere of the oxygen-evolving
complex of Photosystem II, David J. Vinyard, Mikhail Askerka, Richard J.
Debus, Victor S. Batista and Gary W. Brudvig. |
|
187) J.
Am. Chem. Soc.
138: 10978-10985 (2016) Fundamental Role of Oxygen
Stoichiometry in Controlling the Band Gap and Reactivity of Cupric Oxide
Nanosheets, Zachary S. Fishman, Benjamin Rudshteyn, Yulian He, Bolun Liu,
Subhajyoti Chaudhuri, Mikhail Askerka, Gary L. Haller, Victor S. Batista,
Lisa D. Pfefferle. |
|
188) J.
Phys. Chem. C
120: 20006-20015 (2016) Hot Hole Hopping in a Polyoxotitanate
Cluster Terminated with Catechol Electron Donors, Jian-Hua Bao, Lars
Gundlach, Zhihao Yu, Jason B. Benedict, Robert C. Snoeberger, Victor S.
Batista, Philip Coppens, and Piotr Piotrowiak. |
|
189) Nanoscale 8: 16357-16362 (2016)
Controlling the rectification properties of molecular junctions through
molecule–electrode coupling, Matthieu Koepf, Christopher Koenigsmann, Wendu
Ding, Arunbah Batra, Christian F.A. Negre, Latha Venkataraman, Gary W.
Brudvig, Victor S. Batista, Charles A. Schmuttenmaer, Robert H. Crabtree. |
|
190) ChemCatChem 8: 3453-3457 (2016)
Supporting Information Formate
to Oxalate: A Crucial Step for Conversion of CO2 into Multi-carbon Compounds, Prasad S. Lakkaraju,
Mikhail Askerka, Heidie Beyer, Charles T. Ryan, Tabbetha Dobbins, Christopher
Bennett, Jerry J. Kaczur, and Victor S. Batista. |
|
191) ACS
Biomat Sci Eng
2: 1856-1861 (2016) Supporting Information
Fabrication of modularly functionalizable microcapsules using protein-based
technologies, Ashley C. Schloss, Wei Liu, Danielle M. Williams, Gilad
Kaufman, Heidi P. Hendrickson, Benjamin Rudshteyn, Li Fu, Hongfei Wang,
Victor S. Batista, Chinedum Osuji, Elsa C. Y. Yan, and Lynne Regan. |
|
192) J.
Am. Chem. Soc. 138: 13281–13288 (2016).
Supporting Information
Smelling Sulfur: Copper and Silver Regulate the Response of Human Odorant
Receptor OR2T11 to Low Molecular Weight Thiols, Shengju Li, Lucky Ahmed,
Ruina Zhang, Yi Pan, Hiroaki Matsunami, Jessica L. Burger, Eric Block,Victor S. Batista, and Hanyi Zhuang. |
|
193) Angew.
Chem. Int. Ed.
128: 15038–15042 (2016). Ferrocene-Promoted
Long-Cycle Lithium–Sulfur Batteries, Yingying Mi, Wen Liu, Ke R. Yang,
Jianbing Jiang, Qi Fan, Zhe Weng, Yiren Zhong, Zishan Wu, Gary W. Brudvig,
Victor S. Batista, Henghui Zhou, and Hailiang Wang. |
|
194) Proc. Int. Conference on Ultrafast
Phenomena XX. Optical Society of America (2016). Ultrafast
Photoinduced Charge Transfer of 1-Naphthol and 2-Naphthol Photoacids to
Halogenated Solvents, Mirabelle Prémont-Schwarz, Subhajyoti Chaudhuri, Dina
Pines, Ehud Pines, Dan Huppert, Victor S. Batista, and Erik T.J. Nibbering. |
|
195) Biochemistry 55: 6484–6494 (2016) supporting information
Allosteric communication disrupted by small molecule binding to the Imidazole
glycerol phosphate synthase protein-protein interface. Ivan Rivalta, George P. Lisi, Ning-Shiuan Snoeberger, Gregory Manley,
J. Patrick Loria and Victor S. Batista. |
|
196) Chem.
Sci. 8:
1642–1652 (2017) A Full Set of Iridium(IV)
Pyridine-Alkoxide Stereoisomers: Highly Geometry-Dependent Redox Properties. Dimitar Y. Shopov, Benjamin Rudshteyn, Jesús Campos, David J. Vinyard,
Victor S. Batista, Gary W. Brudvig, Robert H. Crabtree. |
|
197) J.
Phys. Chem. 120: 28971–28982 (2016) High-Potential
Porphyrins Supported on SnO2 and TiO2 Surfaces for Photoelectrochemical
Applications. Jianbing Jiang, John R.
Swierk, Kelly L. Materna, Svante Hedström, Shin Hee Lee, Robert H. Crabtree,
Charles A. Schmuttenmaer, Victor S. Batista, Gary W. Brudvig. |
|
198) Acc.
Chem. Res. 50, 41-48, 2017 The
O2-Evolving Complex of Photosystem II: Recent Insights from QM/MM,
EXAFS and Femtosecond X-ray Crystallography Data, by Mikhail Askerka, Gary W.
Brudvig and Victor S. Batista. |
|
199) Biochemistry 56: 96–106 (2017) Characterization
of PTP1B Inhibition by Chlorogenic Acid and Cichoric Acid. James M. Lipchock, Heidi P. Hendrickson, Bonnie B. Douglas, Kelly E.
Bird, Patrick S. Ginther, Ivan Rivalta, Nicholas S. Ten, Victor S. Batista
and J. Patrick Loria. |
|
200) J.
Phys. Chem. A
121: 3239-3246 (2017) Unanticipated Stickiness
of α-Pinene, Hilary M. Chase, Junming Ho, Mary Alice
Upshur, Regan J. Thomson, Victor S. Batista, and Franz M. Geiger. |
|
201) ACS
Energy 2:
397–407 (2017) Insights into Photosystem II from
Isomorphous Difference Fourier Maps of Femtosecond X-ray Diffraction Data and
Quantum Mechanics/Molecular Mechanics Structural Models, Jimin Wang, Mikhail
Askerka, Gary W. Brudvig, and Victor S. Batista. |
|
202) J.
Phys. Chem. B
121: 1020–1025 (2017) supporting information
Energetics of the S2 State Spin Isomers of the Oxygen-Evolving
Complex of Photosystem II, Mikhail Askerka, Jimin Wang, David J. Vinyard,
Gary W. Brudvig, and Victor S. Batista. |
|
203) J.
Phys. Lett. xxx:
xxxx-xxxx (2017) Orientations of Nonlocal Vibrational
Modes from Combined Experimental and Theoretical Sum Frequency Spectroscopy,
Hilary M. Chase, Shunli Chen, Li Fu, Mary Alice Upshur, Benjamin Rudshteyn,
Regan J. Thomson, Hong-Fei Wang, Regan J. Thomson, Victor S. Batista, and
Franz M. Geiger. |
|
204) Inorg.
Chem. 56:
3214-3226 (2017) Electrochemical Reduction of CO2
Catalyzed by Re(pyridine- oxazoline)(CO)3Cl
Complexes, John K. Nganga, Christian R. Samanamu, Joseph M. Tanski, Carlos
Pacheco, Cesar Saucedo, Victor S. Batista, Kyle A. Grice, Mehmed Z. Ertem,
and Alfredo M. Angeles-Boza. |
|
205) Proc.
Natl. Acad. Sci. USA
114: 3578–3583 (2017). Ultrathin dendrimer–graphene
oxide composite film for stable cycling lithium–sulfur batteries, Wen Liu,
Jianbing Jiang, Ke R. Yang, Yingying Mi, Piranavan Kumaravadivel, Yiren
Zhong, Qi Fan, Zhe Weng, Zishan Wu, Judy J. Cha, Henghui Zhou, Victor S.
Batista, Gary W. Brudvig and Hailiang Wang. |
|
206) Chem.
Sci. 8: 3821–3831 (2017).
Photoinduced electron transfer from rylenediimide radical anions and dianions
to Re(bpy)(CO)3 using red and
near-infrared light, Nathan T. La Porte, Jose F. Martinez, Svante Hedström, Benjamin Rudshteyn, Brian T. Phelan, Catherine
M. Mauck, Ryan M. Young, Victor S. Batista and Michael R. Wasielewski. |
|
207) Proc.
Natl. Acad. Sci. USA
114: E3414–E3423 (2017). Altering the allosteric
pathway in IGPS suppresses millisecond motions and catalytic activity, George
P. Lisi, Kyle W. East, Victor S. Batista and J. Patrick Loria. |
|
208) Chem.
Phys. Lett. xxx:xxxx-xxxx (2017) Ultrafast
photo-induced charge transfer of 1-naphthol and 2-naphthol to halocarbon
solvents, Subhajyoti Chaudhuri, Benjamin Rudshteyn, Mirabelle
Prémont-Schwarz, Dina Pines, Ehud Pines, Dan Huppert, Erik T.J. Nibbering,
Victor S. Batista. |
|
209) Nat. Prod. Rep. 34: 529–557 (2017) The role of metals in
mammalian olfaction of low molecular weight organosulfur compounds, Eric
Block, Victor S. Batista, Hiroaki Matsunami, Hanyi Zhuang, Lucky Ahmed. |
|
210) J.
Phys. Chem. C
xxx: xxxx-xxxx (2017) Inferring Protonation
States of Hydroxamate Adsorbates on TiO2 Surfaces, Benjamin
Rudshteyn, Christian F.A. Negre, Robson S. Oliboni, Adriano Monti, Jeffrey
Chen, Robert H. Crabtree, Luis G.C. Rego, Victor S. Batista. |
|
211) J. Chem. Phys. 146: 215104 (2017).
Probing the Remarkable Thermal Kinetics of Visual Rhodopsin with E181Q and
S186A Mutants, Ying Guo, Heidi Hendrickson, Pablo E. Videla, Ya-Na Chen,
Junming Ho, Sivakumar Sekharan, Victor S. Batista, John C. Tully, Elsa C. Y.
Yan. |
|
212) Protein
Sci. x:
xxx–xxx (2017) Effects of aligned α-helix peptide dipoles on experimental
electrostatic potentials, Jimin Wang, Pablo E. Videla and Victor S. Batista. |
|
213) Proc.
Natl. Acad. Sci. USA
xxx: xxxx–xxxx (2017). supporting information Triplet-Triplet Energy Transfer in Artificial and Natural
Photosynthetic Antennas, Junming Ho, Elizabeth Kish, Dalvin D.
Méndez-Hernández, Katherine WongCarter, Smitha Pillai, Gerdenis Kodis, Jens
Niklas, Oleg G. Poluektov, Devens Gust, Thomas A. Moore, Ana L. Moore, Victor
S. Batista, Bruno Robert. |
|
214) J.
Mat. Chem. A xx:
xxxx-xxxx (2017) Interfacial Electron Transfer Followed by
Photooxidation in N,N‑Bis(p‑anisole)aminopyridine−Aluminum(III)
Porphyrin−Titanium(IV) Oxide Self-Assembled Photoanodes, Gary N. Lim, Svante
Hedström, Kenneth A. Jung, Pierce A. D. Smith, Victor S. Batista, Francis
D’Souza, Art van der Est and Prashanth K. Poddutoori. |
|
215) Angew.
Chem. Int. Ed.
xxx: xxxxx–xxxxx (2017). Molecular Antimony
Complexes for Electrocatalysis: Activity of a Main Group Element in Proton
Reduction, Jianbing Jiang, Kelly Materna, Svante Hedström, Ke Yang, Robert H.
Crabtree, Victor S. Batista, Gary W. Brudvig. |
|
216) J. Chem. Theory Comput. xx: xxxxx–xxxxx (2017) The TT-SOFT
Method: Multidimensional Nonadiabatic Quantum Dynamics, Samuel M. Greene and
Victor S. Batista. |
|
217) ACS
Catalysis xx:
xxxx-xxxx (2017) Electrode-Ligand Interactions Dramatically
Enhance CO2 Conversion to CO by the [Ni(cyclam)](PF6)2
Catalyst, Yueshen Wu, Benjamin Rudshteyn, Almagul Zhanaidarova, Jesse D. Froehlich,
Wendu Ding, Clifford P. Kubiak and Victor S. Batista. |
|