Victor S. Batista Professor of Chemistry - Yale Chemistry - Yale ...

Phone: (203) 432-6672 

Fax: (203) 432-6144 

E-mail: victor.batista@yale.edu 

Biography 

Victor S. Batista 

Professor of Chemistry 

Senior Editor – The Journal of Physical Chemistry 

Yale University - Department of Chemistry 

P.O. Box 208107 

New Haven, CT 06520-8107, U.S.A. 

Victor S. Batista was brought up in Buenos Aires, Argentina, and received his 

Licenciado en Ciencias Quimicas (B. Sc. in Chemistry) degree from the Facultad de 

Ciencias Exactas y Naturales (FCEyN) de la Universidad de Buenos Aires (University of 

Buenos Aires) in 1989. 

In 1991 he moved to the United States and received his PhD degree in Chemistry 

from Boston University in 1996, where he also received the Sugata Ray Award in 1995 

working under the mentorship of Prof. David F. Coker on the development of theoretical 

and computational methods to investigate photochemical reaction dynamics in the 

condensed phase. Following two postodoctoral research programs, working on 

semiclassical methods with Prof. William H. Miller at the University of California, 

Berkeley (1997–1999) and coherent-control techniques with Prof. Paul Brumer at the 

University of Toronto (2000-2001), he joined the Yale faculty as an Assistant Professor 

of Chemistry in 2001, where he became Associate Professor of Chemistry in 2005 and is 

now Professor of Chemistry and Director of Undergraduate Studies since 2008. 

He has received the Innovation Award from Research Corporation (2002), the 

Hellman Family Junior Faculty Award from Yale University (2002); the Petroleum 

Research Funds Award G6 from the American Chemical Society (2002); the Career 

Award from the National Science Foundation (NSF) (2004); the Nanoscale Exploratory 

Research Award from NSF (2004); the Camille Dreyfus Teacher-Scholar Award (2005); 

and he has been an Alfred P. the Sloan Fellow (2005–2006). He is a member of the 

American Chemical Society, American Physical Society, and Biophysical Society. 

His research interests include the development and application of semiclassical 

and quantum dynamics methods for studies of excited state reaction dynamics and 

relaxation phenomena in polyatomic systems and semiconductor materials for solar-toelectric 

energy conversion and photocatalysis, as well as the development of quantum 

mechanics/molecular mechanics computational methods to study ligand binding 

interactions and reactivity in biomolecules, with emphasis on photoreceptors and watersplitting 

in photosystem II.

Current and Pending Support for Victor Batista 

Current Support: 

Title: Inverse Design, Development and Characterization of Catalytic Adsorbates at 

Semiconductor/Liquid Interfaces 

Sponsor: Air Force Office of Scientific Research 

Award Number: FA9550-13-1-0020 

Award Amount: $138,303 

Award Period: 01/01/13 -12/31/15 

We propose inverse design (Batista), synthesis and electrochemical characterization 

(Kubiak), and surface-specific spectroscopy (Lian) to develop and characterize photo and 

electrocatalytic surfaces for CO2 reduction based on the Re-complexes and pyridinium 

electrocatalysts. Overlap with this proposal area: None. The ANSER EFRC proposal does not 

involve any project on inverse design, or work on Re-complexes or pyridinium 

electrocatalyst that could overlap with the AFOSR project. 

Title: Benchmark Coulomb Quantum Scattering Studies: Energy Exchange between 

Electrons, Protons and the Electromagnetic Field in Plasma at or Near Thermonuclear Burn 

Conditions 

Sponsor: Lawrence Livermore National Lab 

Award Number: B601691 


Award Period: 12/17/12 -09/30/13 

Title: Studies of Photosynthetic Reaction Centers and Biomimetic Systems (Renewal) 

Sponsor: City College of New York/Department of Energy (Prime) 

Award Number: 47823-A 


Award Period: 09/01/12 -08/31/15 

We propose a combination of integrated computational studies to investigate the underlying 

mechanisms responsible for energy conversion in photosynthetic reaction centers. 

Title: Studies of Ultrafast Phototransduction Reactions 

Sponsor: National Science Foundation 

Award Number: CHE-1213742 


Award Period: 07/15/12 -06/30/15 

These studies will advance our understanding of the molecular mechanisms responsible for 

isomerization reactions in rhodopsin and keto-enolic tautormerization in HBT, addressing 

fundamental questions regarding structure/function relations, photoreactivity and the 

interpretation of ultrafast spectroscopy. 

Title: Center for Electrocatalysis, Transport Phenomena and Materials for Innovative Energy 

Storage 

Sponsor: GE Global Research Center/Department of Energy (Prime) 

Award Number: 1 DE-SC0001055 


Award Period: 08/01/09 -07/31/14

Objectives: Studies of catalytic hydrogenation and dehydrogenation reactions to develop the 

fundamental basis for an entirely new high-density energy storage system that combines the 

best properties of a fuel cell and a flow battery. A hydrogenated organic liquid carrier is fed 

to the anode of a PEM fuel cell where it is electrochemically dehydrogenated, generating 

electricity, while air oxygen is reduced at the cathode to water. 

Title: Argonne-Northwestern Solar Energy Research (ANSER) Center 

(PI: G. Brudvig; Co-PI: V. Batista) 

Sponsor: Northwestern University/Department of Energy (Prime) 

Award Number: DE-PS02-08ER15944 


Award Period: 08/01/09 -07/31/14 

Objectives: To discover the fundamental scientific principles necessary to self-assemble 

biomimetic molecular systems to harvest light and perform photochemical charge separation; 

To discover the fundamental scientific principles necessary to couple photogenerated charges 

to multi-electron, multi-metallic catalysts for water oxidation and proton reduction to 

hydrogen; and To develop a fundamental understanding of how supramolecular assemblies 

and modified photosynthetic proteins can provide the tailored environments necessary 

produce an integrated artificial photosynthetic system. 

Title: Oxomanganese Catalysts for Solar Fuel Production 

Sponsor: Department of Energy 

Award Number: DE-FG02-07ER15909 


Award Period: 09/01/07 -02/28/14 

The specific objectives of the proposed research program are: I. to investigate surface 

arrangements of oxo-Mn catalysts on TiO2 surfaces that are stable in catalytic turnover and 

give fast electron injection upon visible-light excitation; II. To determine the chemical nature 

of ligands and linkers that suppress detrimental reactions, including recombination, chargetrapping 

pathways and catalyst degradation; III. To investigate water-oxidation chemistry as 

couples to photon-driven single-electron transfer at the photoanode. To correlate the 

efficiency of the photocatalytic steps to the nature of surface complexes and reaction 

mechanisms, as characterized by spectroscopic and synthetic methods applied in conjunction 

with theoretical and computational studies. 

Pending Support: 

Title: Computational and Biochemical Studies of Allostery in the IGPS of T. maritima 

(Resubmission) 

Sponsor: National Institutes of Health 

Award Number: N/A 

Award Amount: $1,882,068.00 

Award Period: 09/01/13-08/31/18 

The project aims to investigate allosteric pathways in the enzyme imidazole glycerol 

phosphate synthase (IGPS) from T. maritima, at the molecular level, with emphasis on the 

influence of small molecule modulators that bind to the IGPS allosteric interface and affect 

the molecular mechanisms that synchronize the enzyme catalytic activity with effector 

binding at the allosteric site.

Title: Drug Development Targeting Early Stages of hIAPP Aggregation on Membrane 

Surfaces (Resubmission) 

Sponsor: National Institutes of Health 

Award Number: N/A 

Award Amount: $1,536,870.00 

Award Period: 09/01/13-08/31/18 

Family B G protein-coupled receptors (GPCRs) are important drug targets for prevalent 

diseases, such as diabetes, osteoporosis, cardiac disorders, and cancer. They belong to the 

superfamily of 7-helical transmembrane proteins, which modulate cellular signal transduction 

in response to extracellular hormone peptides. In the absence of crystal structures, 

understanding the mechanism of transmembrane helical rearrangements and conformational 

changes responsible for activation of family B GPCRs is an interesting challenge. Our longterm 

goal is to establish a combination of experimental and computational methods to 

characterize conformational changes in the transmembrane regions of family B GPCRs. 

Research Accomplishments 

Time-Dependent Methods: The Batista group has developed time-dependent methods for 

simulations of quantum reaction dynamics in polyatomic systems, including algorithms 

based on time-sliced semiclassical and full quantum-mechanical propagators (e.g., the 

MP/SOFT method). Applications of these methods were focused on ultrafast relaxation 

processes that produce broad and structureless absorption spectra of polyatomic systems, 

including nonadiabatic dynamics, excited state intramolecular proton transfer, and 

photoinduced isomerization processes in excited electronic states. These studies found 

that the spectral consequence of ultrafast relaxation processes is to mask the structural 

and dynamical information necessary to describe chemical reactivity at the molecular 

level, and that computational modeling is essential to provide insight into the nature of 

reaction dynamics and rigorous assignments of spectroscopic measurements. 

Thermal Correlation Functions: In addition to quantum dynamics studies based on 

propagation of multidimensional wavefunctions, the Batista group has generalized the 

MP/SOFT algorithm to evaluate thermal-equilibrium density matrices, thermal 

correlation functions, and finite-temperature time-dependent expectation values. The 

generalized MP/SOFT method exploits the analogy between the time-dependent 

Schrödinger equation and the Bloch equation and computes finite-temperature density 

matrices via imaginary-time propagation, avoiding the “sign problem” that usually defies 

the capabilities of real-time path-integral Monte Carlo. The Heisenberg time-evolution 

operators, involved in thermal correlation functions, are analogously computed by realtime 

propagation. 

Electronic Relaxation in Sensitized Semiconductors: Computational studies of 

sensitized semiconductor surfaces by the Batista group focused on TiO 2 anatase surfaces 

functionalized with organic and inorganic molecules, including molecular linkers 

commonly used in Grätzel cells. The studies characterized the nature of interfacial 

electron transfer mechanisms that for many years have challenged conventional electron 

transfer theories formulated in the weak-coupling limit. The studies addressed the

dynamics of photoinduced electron-hole pair relaxation at the molecular level, and the 

subsequent carrier diffusion mechanism after electron injection in the conduction band. In 

addition, coherent control scenarios based on sequences of ultrafast unitary laser pulses 

were computationally demonstrated, predicting the feasibility of creating and 

manipulating coherent electronic excitations on monolayers of adsorbate molecules 

covalently attached to TiO 2 semiconductor surfaces. 

Force Field Parameters: Force field parameters for large-scale computational modeling 

of sensitized TiO 2 surfaces have been developed from the energetic analysis of minimum 

energy configurations and ensembles of thermal configurations generated by DFT 

molecular dynamics simulations. The resulting force field, composed of Coulomb, van 

der Waals and harmonic interactions is an extension of Amber and reproduces ab initio 

minimum energy structures and phonon spectra density profiles of sensitized TiO 2 - 

anatase nanostructures. Furthermore, simulations of interfacial electron injection and 

electron-hole relaxation dynamics have demonstrated the capabilities of the resulting 

molecular mechanics force field parameters for accurate modeling nuclear fluctuations 

responsible for speeding up the interfacial electron transfer dynamics in sensitized 

semiconductor surfaces at finite temperature. The resulting force field thus offers an 

opportunity to study models beyond the capabilities of DFT molecular dynamics 

methods, including adsorbate molecules covalently attached to semiconductor surfaces in 

complex molecular environments (liquids). 

Photocatalysis: Computational studies of TiO 2 surfaces sensitized with oxomanganese 

surfaces by the Batista group predicted visible-light sensitization based on TiO 2 surface 

functionalization with oxomanganese complexes. The simulations also suggested the 

possibility of visible-light photoactivation of Mn catalysts attached to semiconductor 

surfaces. These results motivated Batista to initiate a collaboration with 3 experimental 

groups at Yale (including Brudvig, Crabtree and Schmuttenmaer) in a joint experimental 

and theoretical effort to investigate TiO 2 functionalization for solar-light water-splitting 

and other applications of green-oxidation chemistry in the absence of primary oxidants. 

The team has already demonstrated, in practice, the feasibility of sensitizing TiO 2 to 

absorption of visible light by surface functionalization with Mn-catalysts, and the 

possibility of activating Mn(III) catalysts by ultrafast interfacial electron injection. 

Water Splitting in Photosystem II: The DFT-QM/MM studies of photosystem II (PSII) 

by Batista and coworkers addressed the development of chemically sensible models of 

the oxygen-evolving complex (OEC) in the S 0 →S 4 states. The OEC of PSII is a paradigm 

system for engineering direct solar fuel production systems since it involves a catalyst 

with inexpensive and abundant metals (calcium and manganese) and is capable of 

splitting water by accumulating sufficient oxidizing power. The resulting scientific 

insight on structure/function relations provided by these computational studies of PSII 

has been useful not only to understand fundamental chemistry of oxygen evolution by 

natural photosynthesis, but also for studies of water splitting by artificial photosynthetic 

systems, including TiO 2 sacrificial electron-acceptor surfaces functionalized with 

oxomanganese catalysts. 

Studies of Visual Rhodopsin: Computational studies of visual rhodopsin by Batista and 

coworkers have addressed the molecular rearrangements induced by the primary 

photochemical event responsible for phototransduction and energy storage. These studies

provided fundamental insight on long-standing problems regarding the assembly and 

function of the individual amino acid residues and bound water molecules at the active 

site of this prototypical G-protein coupled receptor (GPCR) that is responsible for 

triggering the signal transmission cascade in vertebrate vision. 

Coherent Control: The Batista group has developed quantum control scenarios for laser 

manipulation of electronic excitations in sensitized semiconductor surfaces. Building on 

earlier work on coherent-control of reaction dynamics in excited electronic states, it was 

found that superexchange hole tunneling through adsorbate molecules can be inhibited 

and eventually halted by applying sufficiently frequent unitary pulses that exchange 

energy with the system but do not collapse the coherent evolution, or affect the 

underlying electron transfer energy barriers. 

Publications : 1-121 

(1) Luber, S.; Leung, S.; Herrmann, C.; Du, W. H.; Noodleman, L.; Batista, V. S., Dalton 

Transactions 2014, EXAFS simulation refinement based on broken-symmetry 

DFT geometries for the Mn(IV)-Fe(III) center of class I RNR from Chlamydia 

trachomatis 43, 576-583. 

(2) Poojari, C.; Xiao, D. Q.; Batista, V. S.; Strodel, B., Biophys. J. 2013, Membrane 

Permeation Induced by Aggregates of Human Islet Amyloid Polypeptides 105, 

2323-2332. 

(3) Pal, R.; Sekharan, S.; Batista, V. S., J. Am. Chem. Soc. 2013, Spectral Tuning in 

Halorhodopsin: The Chloride Pump Photoreceptor 135, 9624-9627. 

(4) Pal, R.; Negre, C. F. A.; Vogt, L.; Pokhrel, R.; Ertem, M. Z.; Brudvig, G. W.; Batista, 

V. S., Biochemistry 2013, S-0-State Model of the Oxygen-Evolving Complex of 

Photosystem II 52, 7703-7706. 

(5) Negre, C. F. A.; Milot, R. L.; Martini, L. A.; Ding, W. D.; Crabtree, R. H.; 

Schmuttenmaer, C. A.; Batista, V. S., Journal of Physical Chemistry C 2013, 

Efficiency of Interfacial Electron Transfer from Zn-Porphyrin Dyes into TiO2 

Correlated to the Linker Single Molecule Conductance 117, 24462-24470. 

(6) Negre, C. F. A.; Milot, R. L.; Martini, L. A.; Ding, W.; Crabtree, R. H.; 

Schmuttenmaer, C. A.; Batista, V. S., Journal of Physical Chemistry C 2013, 

Efficiency of Interfacial Electron Transfer from Zn-Porphyrin Dyes into TiO2 

Correlated to the Linker Single Molecule Conductance 117, 24462-24470.

(7) Messina, F.; Premont-Schwarz, M.; Braem, O.; Xiao, D. Q.; Batista, V. S.; Nibbering, 

E. T. J.; Chergui, M., Angewandte Chemie-International Edition 2013, Ultrafast 

Solvent-Assisted Electronic Level Crossing in 1-Naphthol 52, 6871-6875. 

(8) Luca, O. R.; Konezny, S. J.; Paulson, E. K.; Habib, F.; Luthy, K. M.; Murugesu, M.; 

Crabtree, R. H.; Batista, V. S., Dalton Transactions 2013, Study of an S=1 Ni-II 

pincer electrocatalyst precursor for aqueous hydrogen production based on 

paramagnetic H-1 NMR 42, 8802-8807. 

(9) Luber, S.; Adamczyk, K.; Nibbering, E. T. J.; Batista, V. S., J. Phys. Chem. A 2013, 

Photoinduced Proton Coupled Electron Transfer in 2-(2'-Hydroxyphenyl)- 

Benzothiazole 117, 5269-5279. 

(10) Li, X. C.; Sproviero, E. M.; Ryde, U.; Batista, V. S.; Chen, G. J., Int. J. Quantum 

Chem. 2013, Theoretical EXAFS studies of a model of the oxygen-evolving 

complex of photosystem II obtained with the quantum cluster approach 113, 474- 

478. 

(11) Grabowski, P. E.; Markmann, A.; Morozov, I. V.; Valuev, I. A.; Fichtl, C. A.; 

Richards, D. F.; Batista, V. S.; Graziani, F. R.; Murillo, M. S., Physical Review E 

2013, Wave packet spreading and localization in electron-nuclear scattering 87, 

12. 

(12) Fu, L.; Xiao, D. Q.; Wang, Z. G.; Batista, V. S.; Yan, E. C. Y., J. Am. Chem. Soc. 

2013, Chiral Sum Frequency Generation for In Situ Probing Proton Exchange in 

Antiparallel beta-Sheets at Interfaces 135, 3592-3598. 

(13) Ertem, M. Z.; Konezny, S. J.; Araujo, C. M.; Batista, V. S., Journal of Physical 

Chemistry Letters 2013, Functional Role of Pyridinium during Aqueous 

Electrochemical Reduction of CO2 on Pt(111) 4, 745-748. 

(14) Brewster, T. P.; Konezny, S. J.; Sheehan, S. W.; Martini, L. A.; Schmuttenmaer, C. 

A.; Batista, V. S.; Crabtree, R. H., Inorg. Chem. 2013, Hydroxamate Anchors for 

Improved Photoconversion in Dye-Sensitized Solar Cells 52, 6752-6764. 

(15) Blakemore, J. D.; Mara, M. W.; Kushner-Lenhoff, M. N.; Schley, N. D.; Konezny, 

S. J.; Rivalta, I.; Negre, C. F. A.; Snoeberger, R. C.; Kokhan, O.; Huang, J.; 

Stickrath, A.; Tran, L. A.; Parr, M. L.; Chen, L. X.; Tiede, D. M.; Batista, V. S.; 

Crabtree, R. H.; Brudvig, G. W., Inorg. Chem. 2013, Characterization of an 

Amorphous Iridium Water-Oxidation Catalyst Electrodeposited from 

Organometallic Precursors 52, 1860-1871. 

(16) Amin, M.; Vogt, L.; Vassiliev, S.; Rivalta, I.; Sultan, M. M.; Bruce, D.; Brudvig, G. 

W.; Batista, V. S.; Gunner, M. R., J. Phys. Chem. B 2013, Electrostatic Effects on 

Proton Coupled Electron Transfer in Oxomanganese Complexes Inspired by the 

Oxygen-Evolving Complex of Photosystem II 117, 6217-6226. 

(17) Young, K. J.; Martini, L. A.; Milot, R. L.; Snoeberger, R. C.; Batista, V. S.; 

Schmuttenmaer, C. A.; Crabtree, R. H.; Brudvig, G. W., Coord. Chem. Rev. 2012, 

Light-driven water oxidation for solar fuels 256, 2503-2520. 

(18) Xiao, D. Q.; Premont-Schwarz, M.; Nibbering, E. T. J.; Batista, V. S., J. Phys. 

Chem. A 2012, Ultrafast Vibrational Frequency Shifts Induced by Electronic 

Excitations: Naphthols in Low Dielectric Media 116, 2775-2790. 

(19) Xiao, D. Q.; Fu, L.; Liu, J.; Batista, V. S.; Yan, E. C. Y., J. Mol. Biol. 2012, 

Amphiphilic Adsorption of Human Islet Amyloid Polypeptide Aggregates to 

Lipid/Aqueous Interfaces 421, 537-547.

(20) Sekharan, S.; Wei, J. N.; Batista, V. S., J. Am. Chem. Soc. 2012, The Active Site of 

Melanopsin: The Biological Clock Photoreceptor 134, 19536-19539. 

(21) Saha, R.; Markmann, A.; Batista, V. S., Mol. Phys. 2012, Tunneling through 

Coulombic barriers: quantum control of nuclear fusion 110, 995-999. 

(22) Rivalta, I.; Sultan, M. M.; Lee, N. S.; Manley, G. A.; Loria, J. P.; Batista, V. S., 

Proc. Natl. Acad. Sci. U. S. A. 2012, Allosteric pathways in imidazole glycerol 

phosphate synthase 109, E1428-E1436. 

(23) Rivalta, I.; Brudvig, G. W.; Batista, V. S., Current Opinion in Chemical Biology 

2012, Oxomanganese complexes for natural and artificial photosynthesis 16, 11- 

18. 

(24) Palma, J. L.; Allen, L. J.; Young, K.; Crabtree, R. H.; Schmuttenmaer, C. A.; 

Brudvig, G. W.; Batista, V. S., Abstracts of Papers of the American Chemical 

Society 2012, Diode linkers for the covalent attachment of transition metal 

catalysts to metal oxide surfaces p 243, 1. 

(25) Moore, G. F.; Konezny, S. J.; Song, H. E.; Milot, R. L.; Blakemore, J. D.; Lee, M. 

L.; Batista, V. S.; Schmuttenmaer, C. A.; Crabtree, R. H.; Brudvig, G. W., 

Journal of Physical Chemistry C 2012, Bioinspired High-Potential Porphyrin 

Photoanodes 116, 4892-4902. 

(26) Markmann, A.; Graziani, F.; Batista, V. S., J. Chem. Theory Comput. 2012, Kepler 

Predictor-Corrector Algorithm: Scattering Dynamics with One-Over-R Singular 

Potentials 8, 24-35. 

(27) Luca, O. R.; Konezny, S. J.; Blakemore, J. D.; Colosi, D. M.; Saha, S.; Brudvig, G. 

W.; Batista, V. S.; Crabtree, R. H., New J. Chem. 2012, A tridentate Ni pincer for 

aqueous electrocatalytic hydrogen production 36, 1149-1152. 

(28) Luca, O. R.; Blakemore, J. D.; Konezny, S. J.; Praetorius, J. M.; Schmeier, T. J.; 

Hunsinger, G. B.; Batista, V. S.; Brudvig, G. W.; Hazari, N.; Crabtree, R. H., 

Inorg. Chem. 2012, Organometallic Ni Pincer Complexes for the Electrocatalytic 

Production of Hydrogen 51, 8704-8709. 

(29) Konezny, S. J.; Doherty, M. D.; Luca, O. R.; Crabtree, R. H.; Soloveichik, G. L.; 

Batista, V. S., Journal of Physical Chemistry C 2012, Reduction of Systematic 

Uncertainty in DFT Redox Potentials of Transition-Metal Complexes 116, 6349- 

6356. 

(30) Guard, L. M.; Palma, J. L.; Stratton, W. P.; Allen, L. J.; Brudvig, G. W.; Crabtree, R. 

H.; Batista, V. S.; Hazari, N., Dalton Transactions 2012, Synthesis and 

computational studies of Mg complexes supported by 2,2 ':6,2 ''-terpyridine 

ligands 41, 8098-8110. 

(31) Graziani, F. R.; Batista, V. S.; Benedict, L. X.; Castor, J. I.; Chen, H.; Chen, S. N.; 

Fichtl, C. A.; Glosli, J. N.; Grabowski, P. E.; Graf, A. T.; Hau-Riege, S. P.; Hazi, 

A. U.; Khairallah, S. A.; Krauss, L.; Langdon, A. B.; London, R. A.; Markmann, 

A.; Murillo, M. S.; Richards, D. F.; Scott, H. A.; Shepherd, R.; Stanton, L. G.; 

Streitz, F. H.; Surh, M. P.; Weisheit, J. C.; Whitley, H. D., High Energy Density 

Physics 2012, Large-scale molecular dynamics simulations of dense plasmas: The 

Cimarron Project 8, 105-131. 

(32) Brudvig, G. W.; Ulas, G.; Pokhrel, R.; Kahn, S.; McConnell, I. L.; Luber, S.; 

Rivalta, I.; Batista, V. S., Abstracts of Papers of the American Chemical Society 

2012, Solar water splitting by photosystem II p 243, 1.

(33) Batista, V. S.; Rivalta, I.; Brudvig, G. W., Abstracts of Papers of the American 

Chemical Society 2012, Functional role of carboxylate ligands during catalytic O- 

O bond formation in photosystem II and biomimetic synthetic complexes 244, 1. 

(34) Batista, V. S.; Crabtree, R. H.; Konezny, S. J.; Luca, O. R.; Praetorius, J. M., New J. 

Chem. 2012, Oxidative functionalization of benzylic C-H bonds by DDQ 36, 

1141-1144. 

(35) Araujo, C. M.; Simone, D. L.; Konezny, S. J.; Shim, A.; Crabtree, R. H.; 

Soloveichik, G. L.; Batista, V. S., Energy & Environmental Science 2012, Fuel 

selection for a regenerative organic fuel cell/flow battery: thermodynamic 

considerations 5, 9534-9542. 

(36) Araujo, C. M.; Doherty, M. D.; Konezny, S. J.; Luca, O. R.; Usyatinsky, A.; Grade, 

H.; Lobkovsky, E.; Soloveichik, G. L.; Crabtree, R. H.; Batista, V. S., Dalton 

Transactions 2012, Tuning redox potentials of bis(imino)pyridine cobalt 

complexes: an experimental and theoretical study involving solvent and ligand 

effects 41, 3562-3573. 

(37) Anfuso, C. L.; Xiao, D. Q.; Ricks, A. M.; Negre, C. F. A.; Batista, V. S.; Lian, T. Q., 

Journal of Physical Chemistry C 2012, Orientation of a Series of CO2 Reduction 

Catalysts on Single Crystal TiO2 Probed by Phase-Sensitive Vibrational Sum 

Frequency Generation Spectroscopy (PS-VSFG) 116, 24107-24114. 

(38) Xiao, D. Q.; Martini, L. A.; Snoeberger, R. C.; Crabtree, R. H.; Batista, V. S., J. Am. 

Chem. Soc. 2011, Inverse Design and Synthesis of acac-Coumarin Anchors for 

Robust TiO2 Sensitization 133, 9014-9022. 

(39) Watt, E. D.; Rivalta, I.; Whittier, S. K.; Batista, V. S.; Loria, J. P., Biophys. J. 2011, 

Reengineering Rate-Limiting, Millisecond Enzyme Motions by Introduction of an 

Unnatural Amino Acid 101, 411-420. 

(40) Saha, R.; Batista, V. S., J. Phys. Chem. B 2011, Tunneling under Coherent Control 

by Sequences of Unitary Pulses 115, 5234-5242. 

(41) Rivalta, I.; Amin, M.; Luber, S.; Vassiliev, S.; Pokhrel, R.; Umena, Y.; Kawakami, 

K.; Shen, J. R.; Kamiya, N.; Bruce, D.; Brudvig, G. W.; Gunner, M. R.; Batista, 

V. S., Biochemistry 2011, Structural-Functional Role of Chloride in Photosystem 

II 50, 6312-6315. 

(42) Premont-Schwarz, M.; Xiao, D. Q.; Batista, V. S.; Nibbering, E. T. J., J. Phys. 

Chem. A 2011, The O-H Stretching Mode of a Prototypical Photoacid as a Local 

Dielectric Probe 115, 10511-10516. 

(43) Premont-Schwarz, M.; Xiao, D.; Batista, V. S.; Nibbering, E. T. J., J. Phys. Chem. A 

2011, The O-H Stretching Mode of a Prototypical Photoacid as a Local Dielectric 

Probe 115, 10511-10516. 

(44) Mohammed, O. F.; Luber, S.; Batista, V. S.; Nibbering, E. T. J., J. Phys. Chem. A 

2011, Ultrafast Branching of Reaction Pathways in 2-(2 '- 

Hydroxyphenyl)benzothiazole in Polar Acetonitrile Solution 115, 7550-7558. 

(45) Luo, S. J.; Rivalta, I.; Batista, V.; Truhlar, D. G., Journal of Physical Chemistry 

Letters 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 2, 2629-2633.

(46) Luca, O. R.; Wang, T.; Konezny, S. J.; Batista, V. S.; Crabtree, R. H., New J. Chem. 

2011, DDQ as an electrocatalyst for amine dehydrogenation, a model system for 

virtual hydrogen storage 35, 998-999. 

(47) Luber, S.; Rivalta, I.; Umena, Y.; Kawakami, K.; Shen, J.-R.; Kamiya, N.; Brudvig, 

G. W.; Batista, V. S., Biochemistry 2011, S(1)-State Model of the O(2)-Evolving 

Complex of Photosystem II 50, 6308-6311. 

(48) Konezny, S. J.; Richter, C.; Snoeberger, R. C.; Parent, A. R.; Brudvig, G. W.; 

Schmuttenmaer, C. A.; Batista, V. S., Journal of Physical Chemistry Letters 2011, 

Fluctuation-Induced Tunneling Conductivity in Nanoporous TiO(2) Thin Films 2, 

1931-1936. 

(49) Buettner, K. M.; Snoeberger, R. C.; Batista, V. S.; Valentine, A. M., Dalton 

Transactions 2011, Pharmaceutical formulation affects titanocene transferrin 

interactions 40, 9580-9588. 

(50) Brewster, T. P.; Ding, W. D.; Schley, N. D.; Hazari, N.; Batista, V. S.; Crabtree, R. 

H., Inorg. Chem. 2011, Thiocyanate Linkage Isomerism in a Ruthenium 

Polypyridyl Complex 50, 11938-11946. 

(51) Batista, V. S.; Grimme, S.; Reiher, M., Chemphyschem 2011, Recent Progress in 

Theoretical and Computational Chemistry 12, 3043-3044. 

(52) Anfuso, C. L.; Snoeberger, R. C.; Ricks, A. M.; Liu, W. M.; Xiao, D. Q.; Batista, V. 

S.; Lian, T. Q., J. Am. Chem. Soc. 2011, Covalent Attachment of a Rhenium 

Bipyridyl CO2 Reduction Catalyst to Rutile TiO2 133, 6922-6925. 

(53) Wang, T.; Brudvig, G. W.; Batista, V. S., J. Chem. Theory Comput. 2010, Study of 

Proton Coupled Electron Transfer in a Biomimetic Dimanganese Water Oxidation 

Catalyst with Terminal Water Ligands 6, 2395-2401. 

(54) Wang, T.; Brudvig, G.; Batista, V. S., J. Chem. Theory Comput. 2010, 

Characterization of Proton Coupled Electron Transfer in a Biomimetic 

Oxomanganese Complex: Evaluation of the DFT B3LYP Level of Theory 6, 755- 

760. 

(55) Rego, L. G. C.; da Silva, R.; Freire, J. A.; Snoeberger, R. C.; Batista, V. S., Journal 

of Physical Chemistry C 2010, Visible Light Sensitization of TiO2 Surfaces with 

Alq3 Complexes 114, 1317-1325. 

(56) McNamara, W. R.; Milot, R. L.; Song, H. E.; Snoeberger, R. C.; Batista, V. S.; 

Schmuttenmaer, C. A.; Brudvig, G. W.; Crabtree, R. H., Energy & Environmental 

Science 2010, Water-stable, hydroxamate anchors for functionalization of TiO2 

surfaces with ultrafast interfacial electron transfer 3, 917-923. 

(57) Li, G. H.; Sproviero, E. M.; McNamara, W. R.; Snoeberger, R. C.; Crabtree, R. H.; 

Brudvig, G. W.; Batista, V. S., J. Phys. Chem. B 2010, Reversible Visible-Light 

Photooxidation of an Oxomanganese Water-Oxidation Catalyst Covalently 

Anchored to TiO2 Nanoparticles 114, 14214-14222. 

(58) Kurland, M. D.; Newcomer, M. B.; Peterlin, Z.; Ryan, K.; Firestein, S.; Batista, V. 

S., Biochemistry 2010, Discrimination of Saturated Aldehydes by the Rat I7 

Olfactory Receptor 49, 6302-6304. 

(59) Jin, S. Y.; Snoeberger, R. C.; Issac, A.; Stockwell, D.; Batista, V. S.; Lian, T. Q., J. 

Phys. Chem. B 2010, Single-Molecule Interfacial Electron Transfer in Donor- 

Bridge-Nanoparticle Acceptor Complexes 114, 14309-14319.

(60) da Silva, R.; Rego, L. G. C.; Freire, J. A.; Rodriguez, J.; Laria, D.; Batista, V. S., 

Journal of Physical Chemistry C 2010, Study of Redox Species and Oxygen 

Vacancy Defects at TiO2-Electrolyte Interfaces 114, 19433-19442. 

(61) Sproviero, E. M.; Newcomer, M. B.; Gascon, J. A.; Batista, E. R.; Brudvig, G. W.; 

Batista, V. S., Photosynthesis Research 2009, The MoD-QM/MM methodology 

for structural refinement of photosystem II and other biological macromolecules 

102, 455-470. 

(62) Rego, L. G. C.; Santos, L. F.; Batista, V. S., Coherent Control of Quantum 

Dynamics with Sequences of Unitary Phase-Kick Pulses, in Annu. Rev. Phys. 

Chem. 2009. p. 293-320. 

(63) McNamara, W. R.; Snoeberger, R. C.; Li, G. H.; Richter, C.; Allen, L. J.; Milot, R. 

L.; Schmuttenmaer, C. A.; Crabtree, R. H.; Brudvig, G. W.; Batista, V. S., Energy 

& Environmental Science 2009, Hydroxamate anchors for water-stable 

attachment to TiO2 nanoparticles 2, 1173-1175. 

(64) Li, G. H.; Sproviero, E. M.; Snoeberger, R. C.; Iguchi, N.; Blakemore, J. D.; 

Crabtree, R. H.; Brudvig, G. W.; Batista, V. S., Energy & Environmental Science 

2009, Deposition of an oxomanganese water oxidation catalyst on TiO2 

nanoparticles: computational modeling, assembly and characterization 2, 230-238. 

(65) Li, G. H.; Richter, C. P.; Milot, R. L.; Cai, L.; Schmuttenmaer, C. A.; Crabtree, R. 

H.; Brudvig, G. W.; Batista, V. S., Dalton Transactions 2009, Synergistic effect 

between anatase and rutile TiO2 nanoparticles in dye-sensitized solar cells, 

10078-10085. 

(66) Kim, J.; Wu, Y. H.; Bredas, J. L.; Batista, V. S., Isr. J. Chem. 2009, Quantum 

Dynamics of the Excited-State Intramolecular Proton Transfer in 2-(2 '- 

Hydroxyphenyl)benzothiazole 49, 187-197. 

(67) Jakubikova, E.; Snoeberger, R. C.; Batista, V. S.; Martin, R. L.; Batista, E. R., J. 

Phys. Chem. A 2009, Interfacial Electron Transfer in TiO2 Surfaces Sensitized 

with Ru(II)-Polypyridine Complexes 113, 12532-12540. 

(68) Batista, V. S., Science 2009, Energy Flow Under Control 326, 245-246. 

(69) Sproviero, E. M.; Shinopoulos, K.; Gascon, J. A.; McEvoyO, J. P.; Brudvig, G. W.; 

Batista, V. S., Philosophical Transactions of the Royal Society B-Biological 

Sciences 2008, QM/MM computational studies of substrate water binding to the 

oxygen-evolving centre of photosystem II 363, 1149-1156. 

(70) Sproviero, E. M.; McEvoy, J. P.; Gascon, J. A.; Brudvig, G. W.; Batista, V. S., 

Photosynthesis Research 2008, Computational insights into the O(2)-evolving 

complex of photosystem II 97, 91-114. 

(71) Sproviero, E. M.; Gascon, J. A.; McEvoy, J. P.; Brudvig, G. W.; Batista, V. S., J. 

Am. Chem. Soc. 2008, Quantum mechanics/molecular mechanics study of the 

catalytic cycle of water splitting in photosystem II 130, 3428-3442. 

(72) Sproviero, E. M.; Gascon, J. A.; McEvoy, J. P.; Brudvig, G. W.; Batista, V. S., 

Coord. Chem. Rev. 2008, Computational studies of the O-2-evolving complex of 

photosystem II and biomimetic oxomanganese complexes 252, 395-415. 


Am. Chem. Soc. 2008, A model of the oxygen-evolving center of photosystem II 

predicted by structural refinement based on EXAFS Simulations 130, 6728-+.

(74) Pecoraro, V. L.; Batista, V. S.; Junge, W. L.; Siegbahn, P. E. M., Philosophical 

Transactions of the Royal Society B-Biological Sciences 2008, QM/MM 

computational studies of substrate water binding to the oxygen-evolving centre of 

photosystem II - Discussion 363, 1156-1156. 

(75) McNamara, W. R.; Snoeberger, R. C.; Li, G.; Schleicher, J. M.; Cady, C. W.; 

Poyatos, M.; Schmuttenmaer, C. A.; Crabtree, R. H.; Brudvig, G. W.; Batista, V. 

S., J. Am. Chem. Soc. 2008, Acetylacetonate Anchors for Robust 

Functionalization of TiO2 Nanoparticles with Mn(II)-Terpyridine Complexes 

130, 14329-14338. 

(76) Brudvig, G.; Hillier, W.; Batista, V.; Ho, F., Philosophical Transactions of the Royal 

Society B-Biological Sciences 2008, Investigation of substrate water interactions 

at the high-affinity Mn site in the photosystem II oxygen-evolving complex - 

Discussion 363, 1234-1235. 

(77) Sproviero, E. M.; Gascon, J. A.; McEvoy, J. P.; Brudvig, G. W.; Batista, V. S., Curr. 

Opin. Struct. Biol. 2007, Quantum mechanics/molecular mechanics structural 

models of the oxygen-evolving complex of photosystem II 17, 173-180. 

(78) Rego, L. G. C.; Abuabara, S. G.; Batista, V. S., J. Mod. Opt. 2007, Multiple unitarypulses 

for coherent-control of tunnelling and decoherence 54, 2617-2627. 

(79) Chen, X.; Batista, V. S., Journal of Photochemistry and Photobiology a-Chemistry 

2007, The MP/SOFT methodology for simulations of quantum dynamics: Model 

study of the photoisomerization of the retinyl chromophore in visual rhodopsin 

190, 274-282. 

(80) Batista, V.; Sproviero, E.; Gascon, J.; McEvoy, J.; Brudvig, G., Photosynthesis 

Research 2007, DFT-QM/MM structural models of the oxygen-evolving complex 

of photosystem II 91, 173-173. 

(81) Abuabara, S. G.; Cady, C. W.; Baxter, J. B.; Schmuttenmaer, C. A.; Crabtree, R. H.; 

Brudvig, G. W.; Batista, V. S., Journal of Physical Chemistry C 2007, Ultrafast 

photooxidation of Mn(II)-Terpyridine complexes covalently attached to TiO2 

nanoparticles 111, 11982-11990. 

(82) Wu, Y.; Batista, V. S., J. Chem. Phys. 2006, Matching-pursuit split-operator Fouriertransform 

simulations of excited-state intramolecular proton transfer in 2-(2(')- 

hydroxyphenyl)-oxazole 124, 9. 


Chem. Theory Comput. 2006, QM/MM models of the O-2-evolving complex of 

photosystem II 2, 1119-1134. 


Inorg. Biochem. 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 100, 786-800. 

(85) Rego, L. G. C.; Abuabara, S. G.; Batista, V. S., J. Mod. Opt. 2006, Coherent control 

of tunnelling dynamics in functionalized semiconductor nanostructures: a 

quantum-control scenario based on stochastic unitary pulses 53, 2519-2532. 

(86) Leung, K.; Rempe, S. B.; Schultz, P. A.; Sproviero, E. M.; Batista, V. S.; Chandross, 

M. E.; Medforth, C. J., J. Am. Chem. Soc. 2006, Density functional theory and 

DFT+U study of transition metal porphines adsorbed on Au(111) surfaces and 

effects of applied electric fields 128, 3659-3668.

(87) Gascon, J. A.; Sproviero, E. M.; Batista, V. S., Acc. Chem. Res. 2006, 

Computational studies of the primary phototransduction event in visual rhodopsin 

39, 184-193. 

(88) Gascon, J. A.; Leung, S. S. F.; Batista, E. R.; Batista, V. S., J. Chem. Theory 

Comput. 2006, A self-consistent space-domain decomposition method for 

QM/MM computations of protein electrostatic potentials 2, 175-186. 

(89) Chen, X.; Batista, V. S., J. Chem. Phys. 2006, Matching-pursuit/split-operator- 

Fourier-transform simulations of excited-state nonadiabatic quantum dynamics in 

pyrazine 125, 8. 

(90) Wu, Y. H.; Herman, M. F.; Batista, V. S., J. Chem. Phys. 2005, Matchingpursuit/split-operator 

Fourier-transform simulations of nonadiabatic quantum 

dynamics 122, 8. 

(91) Sproviero, E. M.; Gascon, J. A.; McEvoy, J. P.; Brudvig, G. W.; Batista, V. S., 

Abstracts of Papers of the American Chemical Society 2005, Structural and 

electronic properties of the oxygen evolving complex in photosystem II: OM/MM 

study of the complete ligation by protein 229, U798-U799. 

(92) Spanner, M.; Batista, V. S.; Brumer, P., J. Chem. Phys. 2005, Is the Filinov integral 

conditioning technique useful in semiclassical initial value representation 

methods? 122, 13. 

(93) Rego, L. G. C.; Abuabara, S. G.; Batista, V. S., J. Chem. Phys. 2005, Model study of 

coherent quantum dynamics of hole states in functionalized semiconductor 

nanostructures 122. 

(94) Rego, L. G. C.; Abuabara, S. G.; Batista, V. S., Quantum Information & 

Computation 2005, Coherent optical control of electronic excitations in 

functionalized semiconductor nanostructures 5, 318-334. 

(95) McEvoy, J. P.; Gascon, J. A.; Batista, V. S.; Brudvig, G. W., Photochemical & 

Photobiological Sciences 2005, The mechanism of photosynthetic water splitting 

4, 940-949. 

(96) Gascon, J. A.; Sproviero, E. M.; Batista, V. S., J. Chem. Theory Comput. 2005, 

QM/MM study of the NMR spectroscopy of the retinyl chromophore in visual 

rhodopsin 1, 674-685. 

(97) Chen, X.; Wu, Y. H.; Batista, V. S., J. Chem. Phys. 2005, Matching-pursuit/splitoperator-Fourier-transform 

computations of thermal correlation functions 122, 6. 

(98) Abuabara, S. G.; Rego, L. G. C.; Batista, V. S., J. Am. Chem. Soc. 2005, Influence of 

thermal fluctuations on interfacial electron transfer in functionalized TiO2 

semiconductors 127, 18234-18242. 

(99) Wu, Y. H.; Batista, V. S., J. Chem. Phys. 2004, Quantum tunneling dynamics in 

multidimensional systems: A matching-pursuit description 121, 1676-1680. 

(100) Gascon, J. A.; Batista, V. S., Biophys. J. 2004, QM/MM study of energy storage 

and molecular rearrangements due to the primary event in vision 87, 2931-2941. 

(101) Flores, S. C.; Batista, V. S., J. Phys. Chem. B 2004, Model study of coherentcontrol 

of the femtosecond primary event of vision 108, 6745-6749. 

(102) Wu, Y. H.; Batista, V. S., J. Chem. Phys. 2003, Matching-pursuit for simulations of 

quantum processes (vol 118, pg 6720, 2003) 119, 7606-7606. 

(103) Wu, Y. H.; Batista, V. S., J. Chem. Phys. 2003, Matching-pursuit for simulations of 

quantum processes 118, 6720-6724.

(104) Rego, L. G. C.; Batista, V. S., J. Am. Chem. Soc. 2003, Quantum dynamics 

simulations of interfacial electron transfer in sensitized TiO2 semiconductors 125, 

7989-7997. 

(105) Wu, Y. H.; Batista, V. S., J. Phys. Chem. B 2002, Semiclassical molecular 

dynamics simulations of the excited state photodissociation dynamics of H2O in 

the A(1)B(1) band 106, 8271-8277. 

(106) Guallar, V.; Harris, D. L.; Batista, V. S.; Miller, W. H., J. Am. Chem. Soc. 2002, 

Proton-transfer dynamics in the activation of cytochrome P450eryF 124, 1430- 

1437. 

(107) Burant, J. C.; Batista, V. S., J. Chem. Phys. 2002, Real time path integrals using the 

Herman-Kluk propagator 116, 2748-2756. 

(108) Batista, V. S.; Brumer, P., Phys. Rev. Lett. 2002, Coherent control in the presence 

of intrinsic decoherence: Proton transfer in large molecular systems (vol 89, art no 

143201, 2002) 89, 1. 

(109) Batista, V. S.; Brumer, P., Phys. Rev. Lett. 2002, Coherent control in the presence 

of intrinsic decoherence: Proton transfer in large molecular systems 89, 4. 

(110) Batista, V. S.; Brumer, P., J. Phys. Chem. A 2001, Semiclassical dynamics in the 

coherent control of nonadiabatic ICN photodissociation 105, 2591-2598. 

(111) Batista, V. S.; Brumer, P., J. Chem. Phys. 2001, A direct approach to one photoninterference 

contributions in the coherent control of photodissociation 114, 

10321-10331. 

(112) Guallar, V.; Batista, V. S.; Miller, W. H., J. Chem. Phys. 2000, Semiclassical 

molecular dynamics simulations of intramolecular proton transfer in photoexcited 

2-(2 '-hydroxyphenyl)-oxazole 113, 9510-9522. 

(113) Coronado, E. A.; Batista, V. S.; Miller, W. H., J. Chem. Phys. 2000, Nonadiabatic 

photodissociation dynamics of ICN in the (A)over-tilde continuum: A 

semiclassical initial value representation study 112, 5566-5575. 

(114) Zanni, M. T.; Batista, V. S.; Greenblatt, B. J.; Miller, W. H.; Neumark, D. M., J. 

Chem. Phys. 1999, Femtosecond photoelectron spectroscopy of the I-2(-) anion: 

Characterization of the (A)over-tilde ' (2)Pi(g,1/2) excited state 110, 3748-3755. 

(115) Guallar, V.; Batista, V. S.; Miller, W. H., J. Chem. Phys. 1999, Semiclassical 

molecular dynamics simulations of excited state double-proton transfer in 7- 

azaindole dimers 110, 9922-9936. 

(116) Batista, V. S.; Zanni, M. T.; Greenblatt, B. J.; Neumark, D. M.; Miller, W. H., J. 

Chem. Phys. 1999, Femtosecond photoelectron spectroscopy of the I-2(-) anion: 

A semiclassical molecular dynamics simulation method 110, 3736-3747. 

(117) Batista, V. S.; Coker, D. F., J. Chem. Phys. 1999, On nonadiabatic molecular 

dynamics simulations of the photofragmentation and geminate recombination 

dynamics in size-selected I-2(-)center dot Ar-n cluster ions (vol 106, pg 7102, 

1997) 110, 6583-6584. 

(118) Batista, V. S.; Miller, W. H., J. Chem. Phys. 1998, Semiclassical molecular 

dynamics simulations of ultrafast photodissociation dynamics associated with the 

Chappuis band of ozone 108, 498-510. 

(119) Batista, V. S.; Coker, D. F., J. Chem. Phys. 1997, Nonadiabatic molecular 

dynamics simulations of the photofragmentation and geminate recombination 

dynamics in size-selected I-2(-)center dot Ar-n cluster ions 106, 7102-7116.


dynamics simulation of ultrafast pump-probe experiments on I-2 in solid rare 

gases 106, 6923-6941. 


dynamics simulation of photodissociation and geminate recombination of I-2 

liquid xenon 105, 4033-4054. 

Presentations (last few years, in reverse chronological, 190 total) 

1. Jul 13-18, 2014: GRC Atomic and Molecular Interactions, Stonehill College, 

Easton, MA. 

2. June 24-28, 2014: TSRC Summer School on Alternative Energy, Telluride, CO. 

3. April 15, 2014: University of Zurich, Switzerland. 

4. March 16-20, 2014: 247th ACS National Meeting, Dallas, Texas. 

5. Feb 6-9, 2014: Molecules and Materials for Artificial Photosynthesis 

Conference,Cancun, Mexico. 

6. Dec 9, 2013: MURI Meeting, Department of Chemistry, UC San Diego. 

7. Nov 28-Dec. 1, 2013: CECAM Workshop on Quantum Dynamics in Molecular 

and Nano-Materials: Mechanisms and Functionality, Tel Aviv University, Israel. 

8. Nov 7, 2013: Department of Chemistry, Northwestern University. 

9. Oct 15, 2013: Department of Chemistry, Wayne State University. 

10. Oct 3, 2013: NIH Study Section, Washington DC. 

11. Sept 30, 2013: Department of Chemistry, University of South Dakota. 

12. Sept 8-12, 2013: Physical Chemistry of Solar Energy Conversion Symposium, 

246th (Fall 2013) ACS National Meeting, Indianapolis, Indiana. 

13. Aug 16-20, 2013: Summer School on Mathematical and Computational Methods 

in Quantum Dynamics at the University of Wisconsin-Madison. 

14. July 8-12, 2013: Quantum effects in condensed-phase systems, Telluride. 

15. June 24-27, 2013: 6th International Biophysics Symposium, University of 

Gothenburg, Sweden. 

16. June 17-21, 2013: CECAM workshop on quantum dynamics, Lausanne, 

Switzerland. 

17. June 11-12, 2013: EERA JP-AMPEA cross linking workshop on Artificial 

Photosynthesis, Wageningen, the Netherlands. 

18. June 2-5, 2013: 35th DOE Solar Photochemistry Research 

Conference,Annapolis. 

19. May 26-30, 2013: 96th Canadian Chemistry Conference and Exhibition, Quebec, 

Canada. 

20. May 13-16, 2013: Center for Scientific Computation and Mathematical Modeling 

(CSCAMM). 

21. May 9-10, 2013: NSF CCI CasTL Site Visit, Laguna Beach, CA. 

22. Apr 28-May 3, 2013: Banff workshop on Mathematical Methods in Quantum 

Molecular Dynamics, Alberta, Canada. 

23. Apr 17-20, 2013: DOE JCAP Site Review Panel. 

24. Apr 10, 2013: Greater Boston Area Theochem Lecture Series, MIT. 

25. March 22-23, 2013: JPC Strategy Meeting, Chicago.

26. March 4, 2013: Department of Chemistry, University Southern California. 

27. Feb 19-21, 2013: NSF COV. 

28. Dec 7, 2012: MURI Meeting, Department of Chemistry, UC San Diego. 

29. Nov 28, 2012: Department of Chemistry, Bowling Green State University, Ohio. 

30. Nov 27, 2012: Department of Chemistry, Michigan State University, MI. 

31. Nov 9, 2012: CO2 Workshop, Department of Chemistry, Princeton University. 

32. Oct 26, 2012: Department of Chemistry, Georgetown University, Washington 

D.C. 

33. Oct 22, 2012: ITAMP visit, Harvard. 

34. Oct 8-12, 2012: International CECAM-Workshop on Future challenges in CO2- 

reduction, Bremen Center for Computational Materials Science - BCCMS 

University of Bremen. 

35. October 3-7, 2012: 2012 Young Researchers Workshop: Kinetic Description of 

Model Scale phonomena, Department of Mathematics, University of Wisconsin- 

Madison. 

36. Sept 30- Oct 5, 2012: 15th International Conference on Retinal Proteins, Monte 

Verite in Ascona, Switzerland. 

37. Sept 21, 2012: Department of Chemistry, Boston University. 

38. Aug 19-23, 2012: ACS National Meeting in Philadelphia, PA. 

39. Aug 14-15, 2012: CETM EFRC 3rd Annual All Hands Meeting, GE Global 

Research. 

40. Aug 5-10, 2012: 2012 Fuel Cells Gordon Research Conference, Bryant 

University in Smithfield, RI. 

41. Aug 5-10, 2012: 2012 Vibrational Spectroscopy Conference, University of New 

England in Biddeford, ME. 

42. July 8-13, 2012: 2012 Photosynthesis Gordon Research Conference at Davidson 

College in Davidson, North Carolina (USA) 

43. July 8-11, 2012: International Conference on Theoretical and High Performance 

Computational Chemistry (ICT-HPCC12), Nanjing, China. 

44. June 26-29, 2012: Condensed Phase Dynamics Workshop in Telluride. 

45. June 3-6, 2012: 34th Solar Photochemistry Program Research Meeting, The 

Westin Annapolis, Annapolis, Maryland. 

46. May 23-24, 2012: NSF Panel. 

47. May 11, 2012: Department of Physics and Astronomy, Stony Brook University, 

Stony Brook, NY. 

48. March 25-29, 2012: 243rd ACS National Meeting that will be held in San Diego, 

California. 

49. March 21-23, 2012: NIH Panel. 

50. Feb 29, 2012: Department of Chemistry, University of Delaware. 

51. Feb 22, 2012: Department of Chemistry, University of Rochester. 

52. Feb 21, 2012: EFRC DOE Meeting, Washington, DC. 

53. Feb 19-24, 2012: 52nd Sanibel Symposium, University of Florida, St Simons 

Island, Georgia. 

54. Jan 9-12, 2012: Millerfest, UC Berkeley. 

55. Nov 3-6, 2011: Workshop on Photosystem II, Photosynthesis Research Center of 

CAS Institute of Botany, Chengdu, China.

56. Nov 4-5, 2011: At the Interface of Natural and Artificial Photosynthesis, 

Rensselaer Polytechnic Institute. 

57. Oct 27, 2011: Department of Chemistry and Biochemistry, North Dakota State 

University. 

58. Oct 9-13, 2011: International Conference PCET 2011 'From biology to catalysis', 

Loire Valley, France. 

59. Sept 23, 2011: Department of Chemistry, North Carolina State University. 

60. Aug 28-Sept 2, 2011: ACS Meeting, Denver, CO. 

61. Aug 10-11, 2011: EFRC Symposium GE Global Research. 

62. July 10-15, 2011: FEMTO10, Fast Processes in Biological Systems, Madrid, 

Spain. 

63. June 10-16, 2011: Pan American Advaced Studies Institute, Catagena, Colombia. 

64. June 5-8, 2011: 33rd DOE Solar Photochemistry Research Meeting, Wintergreen 

Resort, Charlottesville, VA. 

65. May 31, June 3, 2011: 3rd Georgian Bay International Conference on 

Bioinorganic Chemistry (CanBIC-2011), Parry Sound, Ontario (Canada). 

66. May 25-27, 2011: DOE EFRC Summit, Washington, DC. 

67. May 23, 2011: Workshop 2011 Users' Brookhaven Natl Lab. 

68. May 17-20, 2011: 21st Inter-American Photochemical Society Conference, 

Mendoza, Argentina. 

69. May 3-6, 2011: XXVII Congreso Argentino de FisicoquÃmica y Quimica 

Inorganica, Cordoba, Argentina. 

70. April 6-8, 2011: DOE Panel. 

71. April 1-3, 2011: 28th Eastern Regional Photosynthesis Conference - Marine 

Biological Laboratory, Woods Hole, MA. 

72. March 21-25, 2011: APS March Meeting, Dallas, Texas. 

73. March 7-11, 2011: Modeling Natural and Artificial Photosynthesis: Lorentz 

Center, Leiden University, the Netherlands. 

74. Feb 23, 24, 2011: NSF Panel. 

75. Feb 17, 2011: University of Maine, Department of Chemistry, MA. 

76. Jan 16-21, 2011: 2011 Gordon Research Conference on Renewable Energy: 

Solar Fuels, Ventura (CA). 

77. Jan 2-6, 2011: 41st Winter Colloquium on the Physics of Quantum Electronics, 

Snowbird, Utah. 

78. Dec 15-20, 2010: Pacifichem 2010, Honolulu, Hawaii,USA 

79. Nov 22, 2010: Western Michigan University, Kalamazoo, Michigan. 

80. Nov 7,8, 2010: Imperial College, Department of Chemistry, U.K. 

81. Nov 1, 2010: Solar Fuels Symposium, GRC Steinmetz. 

82. Oct 25,26, 2010: EuroSolarFuels Review Panel, European Science Foundation, 

Strasbourg, France. 

83. Oct 21, 2010: Future Directions in CO2 Conversion Chemistry, Princeton 

University. 

84. Aug 31-Sept 5, 2010: XV International Workshop on Quantum Systems in 

Chemistry and Physics, Cambridge, England. 

85. Aug 22-26, 2010: 240th ACS National Meeting, Boston, MA. 

86. July 19-23, 2010: Telluride Workshop on Condensed Phase Dynamics Poster

87. June 6-9, 2010: 2010 DOE Solar Photochemistry Research Meeting, Annapolis, 

MD. 

88. May 12-15, 2010: Quantum Transport and Dynamics in Materials and 

Biosystems, Irish CECAM, Dublin. 

89. May 6,7, 2010: 3rd Argonne-Northwestern Solar Energy Research (ANSER) 

Center Symposium. 

90. May 3,4, 2010: European Science Foundation. EuroSolarFuels Review Panel, 

Strasbourg, France. 

91. April 9, 2010: Department of Chemistry, Pennsylvania State University, 

University Park, PA. 

92. March 31, 2010: Greater Boston Area Theoretical Chemistry Lecture Series, 

MIT Building 56, Room 154 (4:00 PM) Boston, MA. 

93. March 21-25, 2010: 239th ACS National Meeting, San Francisco, CA. 

94. March 8-11, 2010: Quantum-Classical Modeling of Chemical Phenomena, 

University of Maryland, College Park. 

95. Feb. 21-23, 2010: 68th Okazaki Conference on New Frontiers in Quantum 

Chemical Dynamics, Sophia University, Tokyo, Japan. 

96. Feb. 10, 2010: Chemistry Workshop on Electronic NonAdiabatic Dynamics, 

Mesilla, NM. 

97. Jan. 14, 2010: Department of Chemistry, University of Michigan, Physical 

Seminar. 

98. Jan. 9-12, 2010: Dipartimento di Chimica, Universita Della Calabria, Italy. 

99. Dec. 4-6, 2009: Computational and Theoretical Biology Symposium, Rice 

University. 

100. Nov. 9: US-UK CleanTech Partnering Workshop, British Consulate- 

General Boston, Cambridge, MA. 

101. Nov. 6, 2009: Chemistry Department, Rutgers Newark, NJ. 

102. Oct. 30, 2009: 18th Conference on Current Trends in Computational 

Chemistry, Jackson, Mississippi. 

103. Oct. 26, 27: NSF Panel, Washington, D.C. 

104. Oct. 21, 2009: ARPA-E Direct Solar Fuels Technologies Workshop, 

Virginia. 

105. Oct. 14, 2009: Department of Mathematics, University of Maryland, 

College Park, MD. 

106. Sept. 18-22, 2009: 35 QUITEL Conference, San Andres, Colombia. 

107. August 2-6, 2009: SPIE conference "Physical Chemistry of Interfaces and 

Nanomaterials", San Diego, CA. 

108. August 16-21, 2009: 238th ACS National Meeting & Exposition, 

Washington, D.C, USA. 

109. July 27-Aug 15, 2009: Global Seminar on Sustainability, Waseda 

University, Tokyo, Japan. 

110. July 25-30, 2009: 14th International Conference on Biological Inorganic 

Chemistry (ICBIC14), Nagoya, Japan. 

111. July 19-23, 2009: Telluride Workshop on Nonequilibrium Phenomena, 

Nonadiabatic Dynamics and Spectroscopy Telluride, CO.

112. June 22-27, 2009: 13th International Congress of Quantum Chemistry, 

Helsinki, Finland. 

113. June 7-10, 2009: DOE 2009 Solar Photochemistry Program Meeting, 

Westin Annapolis, Annapolis, MD. 

114. June 4-7, 2009: German-American Kavli Frontiers of Science 

Symposium, Academy'sArnold and Mabel Beckman Center, Irvine, CA. 

115. May 26-29, 2009: 2nd Georgian Bay International Conference on 

Bioinorganic Chemistry, Parry Sound, ON, Canada. 

116. May 11-15, 2009: Department of Mathematics, University of Wisconsin, 

Madison. 

117. May 5-7, 2009: Lawrence Livermore National Laboratory, Livermore, 

CA. 

118. May 4, 2009: Yale Science Forum, Graduate Club, New Haven, CT. 

119. April 27, 2009: DOE Review Panel. 

120. April 17-19, 2009: 26th Eastern Regional Photosynthesis Conference, 

Marine Biological Laboratory, Wood Hole, MA 

121. Mar. 30- Apr. 3, 2009: Computational Kinetic Transport and Hybrid 

Methods, IPAM, UCLA, CA. 

122. March 16-20, 2009: APS March Meeting 2009, Pittsburgh, PA 

123. February 12, 2009: Department of Chemistry, University of 

Pennsylvania, PA. 

124. February 4, 2009: Department of Chemistry, Mount Holyoke College, 

South Hadley, MA. 

125. December 10, 2009: Department of Chemistry, Clark University, 

Worcester, MA. 

126. November 21, 2008: YINQE seminar, Yale University. 

127. November 19, 2008: Quantum Theory Project (QTP) seminar, University 

of Florida, Gainesville. FL. 

128. November 17-19, 2008: ASU Workshop on Renewable Energy. pictures 

129. October 15, 2008: Department of Chemistry, University of Washington, 

Seattle, WA. 

130. October 11, 2008: UCONN NESS08, University of Connecticut, Storrs, 

CT. 

131. Sept. 28-Oct. 2, 2008: NSF CIAM Workshop, Guaruja, Brazil. 

132. August 17-21, 2008: 236th ACS National Meeting & Exposition, 

Philadelphia, Pennsylvania, USA. 

133. August 10-14, 2008: SPIE Optics and Photonics, San Diego, CA 

134. July 19-24, 2008: Talk (.ppt)American Conference on Theoretical 

Chemistry (ACTC) , Evanston, IL. 

135. July 7-11, 2008: Telluride Workshop on Condensed Phase Dynamics, 

Telluride, CO. 

136. July 3-4, 2008: Physical Chemistry Mini-Symposium, Boston 

Universtity, Boston, MA. 

137. June 17, 2008: NSF - BIRD Foundation, The National Academy of 

Sciences Building, Washington, D.C.

138. June 1-4, 2008: DOE Solar Photochemistry Program Meeting, 

Washington D.C. 

139. April 30, 2008: Department of Chemistry and Biochemistry, University of 

Maryland, College Park,MD. 

140. April 18-20, 2008: 25th Eastern Regional Photosynthesis Conference, 

Woods Hole, MA. 

141. April 6-8, 2008: 235th ACS Meeting, New Orleans, LA. 

142. March 11, 2008: APS Meeting, New Orleans, LA. 

143. March 7, 2008: Department of Chemistry, University of Toronto, 

Toronto, ON, Canada. 

144. February 21-26, 2008: Optical Properties of Surfaces, Sanibel 

Symposium, University of Florida, FL. 

145. February 15, 2008: Department of Chemistry, University of Missouri, 

Columbia, MI. 

146. February 1, 2008: Department of Chemistry, University of Colorado, 

Boulder, CO. 

147. January 14, 2008: Eilat Proton Meeting, Israel (ppt). 

148. January 7, 2008: Winter Workshop on New Challenges for Theory in 

Chemical Dynamics, Telluride, CO. 

149. November 23, 2007: Department of Physics, University of Florianopolis, 

Florianopolis, Brazil. 

150. November 9, 2007: Department of Chemistry, Colby College, ME. 

151. November 6, 2007: Department of Chemistry & Chemical Biology, 

Rensselaer Polytechnic Institute, NY. 

152. October 17-18, 2007: Department of Chemistry, Boston University, 

Boston, MA. 

153. October 5, 2007: Dept of Photochemistry & Molecular Science, Swedish 

Consortium for Artificial Photosynthesis, Uppsala, Uppsala, Sweden. 

154. October 2, 2007: 2nd PRC workshop on Energy Flow Dynamics in 

Biomaterial Systems, Paris, France. 

155. September 28, 2007: Barcelona Supercomputer Center, Barcelona, Spain. 

156. September 26-27, 2007: Dept of Mathematics and Computer Science, 

Free University Berlin, Berlin, Germany. 

157. September 23, 2007: International Retinal Symposium 2007, Bremen, 

Germany. 

158. September 19-20, 2007: DOE Computational Research Needs in 

Alternative & Renewable Energy, Washington DC. 

159. August 19-23, 2007: 234th ACS Meeting, Boston, MA. 

160. August 7-10, 2007: CECAM workshop on quantum dynamics in 

condensed phase chemical systems, Dublin, Ireland. 

161. July 22-27, 2007: 14th International Photosynthesis Congress, Glasgow, 

UK. 

162. July 17-19, 2007: SEB PS2007 Satellite Meeting, London, UK. 

163. May 8, 2007: Boston College, Department of Chemistry, Newton, MA. 

164. April 30, 2007: ECCS NSF Workshop, University of Nevada, Reno.

165. April 23, 2007: Royal Society Discussion meeting on Water Splitting by 

PSII, UK. 

166. April 5, 2007: Temple University, Department of Chemistry, 

Philadelphia, PA. 

167. March 25, 2007: 233rd ACS Meeting, Chicago, IL. 

168. March 19, 2007: Argonne National Lab, Chemistry Division, Argonne, 

IL. 

169. March 5, 2007: APS March Meeting, Denver, CO. 

170. March 2, 2007: Northwestern Universty, Department of Chemistry, 

Chicago, IL. 

171. February 6, 2007: Georgia Tech, Chemistry, Atlanta, GA. 

172. February 5, 2007: Emory University, Department of Chemistry, Atlanta, 

GA. 

173. January 6, 2007: 37th Winter Colloquium on the Physics of Quantum 

Electronics. 

174. November 29, 2006: The City University of New York (CUNY), New 

York. 

175. October 10, 2006: UC Davis, Department of Chemistry, Davis, CA. 

176. September 10, 2006: 232 nd ACS Meeting, San Francisco, CA. 

177. August 18, 2006: The Scripps Research Institute, La Jolla, CA. 

178. August 13, 2006: Physical Chemistry of Interfaces and Nanomaterials V, 

San Diego, CA 

179. August 7, 2006: 2006 Summer School on Computational Materials 

Science (MCC-UIUC),Lecture Notes, Solutions to Problems 

180. July 2, 2006: GRC on Photosynthesis, Bryant University, RI 

181. April 21, 2006: 23rd Eastern Regional Photosynthesis Conference, Woods 

Hole, MA 

182. March 26, 2006: 231 st ACS Meeting, Atlanta, GA 

183. January 18, 2006: University of Montreal, Department of Chemistry, 

Canada. 

184. January 2, 2006: 36th Winter Colloquium on the Physics of Quantum 

Electronics, Snowbird, Utah. 

185. December 15, 2005: Pacifichem 2005, Honolulu, Hawaii. 

186. September 1, 2005: 230 th ACS Meeting, Washington D.C. 

187. April 1, 2005: Trinity College, Department of Chemistry, Hartford. 

188. June 25, 2005: Quantum Chemistry Applied from H3 to Biocatalysis, 

Stockholm, Sweden. 

189. June 17, 2005: MMQ 2005 National Meeting, Barcelona, Spain. 

190. March 21, 2005: APS March Meeting 2005, Los Angeles, CA. 

191. March 16, 2005: 229 th ACS Meeting, San Diego, California. 

192. Jan 2-6, 2005: 35th Winter Colloquium Physics of Quantum Electronics, 

Snowbird, Utah 

193. September 27, 2004: University of Wisconsin-Madison 

194. September 16-18, 2004: CECAM Workshop on Semiclassical Methods 

for the Condensed Phase, Lyon, France 

195. August 22-27, 2004: 228th ACS Meeting, Philadelphia, PA

196. July 19-23, 2004: Quantum Information and Coherent Control 

Conference, Toronto 

197. July 13-17, 2004: CNLS Workshop Quantum and Semiclassical 

Molecular Dynamics of Nanostructures, Los Alamos, NM 

198. March 28-April 1, 2004: 227th ACS Meeting, Anaheim, CA pic0, pic1, 

pic2 

199. BU, Coherent-Control and QM/MM Study of the Primary Photochemical 

Event in Vision 

200. MIT, Multidimensional Quantum Dynamics: Methods and Applications

Victor S. Batista Professor of Chemistry - Yale Chemistry - Yale ...

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