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.

Phone: (203) 432-6672 Fax: (203) 432-6144 E-mail: victor.batista@yale.edu Biography

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-to-electric 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 water-splitting in photosystem II.

Current and Pending Support Investigator: Batista, Victor Support: Current Project Title: Photocatalytic Assemblies for Solar Fuel Production Source of Support: Department of Energy Total Project Award Amount: $695,313 Total Award Period Covered: 3/1/2017 - 2/28/2020 Location of Project: Yale University Person Months Per Year Committed to the Project Cal: Acad: Sum: Support: Current Project Title: Inverse Design, Development and Characterization of Catalytic Adsorbates at Semiconductor/Liquid Interfaces Source of Support: Air Force Office of Scientific Research Total Project Award Amount: $1,650,559 Total Award Period Covered: 10/1/2016- 9/30/2019 Location of Project: Yale University Person Months Per Year Committed to the Project: Cal: Acad: 0.50 Sum: Support: Current Project Title: Allosteric control of loop motions Source of Support: National Science Foundation Total Project Award Amount: $237,244 Total Award Period Covered: 8/1/2016 - 7/31/2020 Location of Project: Yale University Person Months Per Year Committed to the Project: Cal: Acad: Sum: 0.25 Support: Current Project Title: Studies of Ultrafast Phototransduction Reactions Source of Support: National Science Foundation Total Project Award Amount: $420,000 Total Award Period Covered: 7/1/2015 - 6/30/2018 Location of Project: Yale University Person Months Per Year Committed to the Project: Cal: Acad: Sum: 0.50 Support: Current Project Title: Argonne-Northwestern Solar Energy Research (ANSER) Center Source of Support: Northwestern University/DOE Total Project Award Amount: $1,940,000 Total Award Period Covered: 8/1/2014 - 1/31/2018 Location of Project: Yale University Person Months Per Year Committed to the Project: Cal: Acad: Sum: 0.50 Support: Current Project Title: Computational and Biochemical Studies of Allostery in the IGPS of T. maritima Source of Support: NIH Total Project Award Amount: $573,510 Total Award Period Covered: 6/1/2014 -

2/28/2018 Location of Project: Yale University Person Months Per Year Committed to the Project: Cal: 0.00 Acad: 0.50 Sum: 0.50 Support: Current Project Title: Studies of Photosynthetic Reaction Centers and Biomimetic Systems Source of Support: City College of New York/DOE Total Project Award Amount: $516,813 Total Award Period Covered: 9/1/2009 - 8/31/2017 Location of Project: Yale University Person Months Per Year Committed to the Project: Cal: Acad: 0.10 Sum: Support: Pending Project Title: Vulcanization of 2D Nanomaterials for Tailored Electronic Properties Source of Support: National Science Foundation Total Project Award Amount: $596,477 Total Award Period Covered: 5/1/2018 - 4/30/2021 Location of Project: Yale University Person Months Per Year Committed to the Project: Cal: Acad: Sum: 0.10 Support: Pending Project Title: Tuning the band gap and hydrophobicity of copper oxides for electrochemical reactions Source of Support: National Science Foundation Total Project Award Amount: $586,427 Total Award Period Covered: 4/1/2018 - 3/31/2021 Location of Project: Yale University Person Months Per Year Committed to the Project: Cal: Acad: Sum: 0.10 Support: Pending Project Title: Studies of Ultrafast Phototransduction Reactions Source of Support: National Science Foundation Total Project Award Amount: $602,117 Total Award Period Covered: 7/1/2018 - 6/30/2021 Location of Project: Yale University Person Months Per Year Committed to the Project: Cal: Acad: Sum: 0.5 Support: Pending Project Title: Collaborative Research: Synthesis and Characterization of Atomically Dispersed Heterostructures Featuring Dual Atom Clusters (this proposal) Source of Support: National Science Foundation Total Project Award Amount: $207,583 Total Award Period Covered: 6/1/2018 - 5/31/2021 Location of Project: Yale University Person Months Per Year Committed to the Project: Cal: Acad: Sum: 0.25

Professional Preparation Universidad de Buenos Aires (UBA): B.Sc. in Chemistry, 1989 Boston University: Theoretical Chemistry Ph.D. 1997 University of California, Berkeley: Theoretical Chem. Post-Doc. 1999 University of Toronto: Theoretical Chem. Post-Doc 2001 Appointments July 2008-present: Professor, Department of Chemistry, Yale University April 2011-present: Senior Editor, Journal of Physical Chemistry. July 2008-July 2010: Director of Undergraduate Studies, Dept of Chemistry, Yale University July 2005-2008: Associate Professor of Chemistry, Department of Chemistry, Yale University. March 2001-July 2005: Assistant Professor of Chemistry, Dept of Chemistry, Yale University. Selected Honors, Awards and Professional Service 2002 ACS PRF-G6 Award 2002 Hellman Family Junior Faculty Award 2002 Research Corporation Innovation Award 2004 NSF Career Award 2004 NSF Nanoscale Exploratory Research Award 2005-2006 Alfred P. Sloan Fellow 2005 Camille Dreyfus Teacher-Scholar Award 2005-2006 Yale Junior Faculty Fellow in the Natural Sciences 2016 Co-chairman of the Vibrational Spectroscopy Gordon Conference 2016 Baker Lecture, Cornell Univeristy 2017-2018 Phi Beta Kappa Visiting Scholar 2017 ACS PHYS Councillor 2018 Harrison-MacRae Lecture, Queen’s University Member: American Chemical Society, Biophysical Society Synergistic Activities Referee of scientific journals: Nature, Science, Proteins, Annual Review of Physical Chemistry, Proceedings of the National Academy of Science (U.S.A), Biophysical Journal, Journal of Chemical Physics, Chemical Physics Letters, Journal of Physical Chemistry, Journal of Inorganic Biochemistry, Journal of Chemical Theory and Computation, Journal of Computational and Theoretical Chemistry. Panel Reviewer Committee Member: 2013-2017 NIH MSFA Permanent Member; 2015 NSF CCI Panelist; 2015 DOE PNNL Panelist; 2014-2013 DOE JCAP Review Panelist; 2013; DOE Career Program; 2013 NIH MSFE Study Section; 2013 NSF CHE Committee of Visitors; 2013 NSF CHE Theory Panel; 2012 NSF CCI Panel; 2012 NIH MSFE Study Section; 2012 DOE Career Panel; DOE Theoretical Chemistry Review Panel, 2011; DOE BES Committee of Visitors, 2011; Chair, European Science Foundation Review Panel, EuroSolar Energy Program

2010; DOE Theoretical Chemistry Review Panel, 2009;NSF Review Panel Career Program, 2009; NSF Review Panel Collaborative Research in Chemistry, 2005; Member, NSF Review Panel Career Program, 2005; Member, NSF Review Panel MRI in Chemistry, 2004. Teacher mentor for the K-12 educational program e-mentoring initiative: Society for Advancement of Chicanos and Native Americans in Science (SACNAS). Undergraduate research mentor: Underrepresented minority students enrolled in the STARS program at Yale University. Developer of pedagogical web sites http://xbeams.chem.yale.edu/~batista/classes/vaa/index.html http://xbeams.chem.yale.edu/~batista/classes/v572/index.html http://xbeams.chem.yale.edu/~batista/classes/CHEM505/index.html http://xbeams.chem.yale.edu/~batista/classes/vvv/index.html http://xbeams.chem.yale.edu/~batista/classes/114/index.html http://xbeams.chem.yale.edu/~batista/classes/tutorials/index.html Identification of Potential Conflicts of Interest Sr. Collaborators, Co-authors and Co-editors During the Past Four Years and Current

Affiliations Altavilla, Salvatore, University of Bologna; Amin, Muhamed, Lawrence Berkeley National Lab; Anfuso, Chantelle, Georgia Gwinett College; Angeles-Boza, Alfredo, M. University of Connecticut; Batista, Enrique, Los Alamos Nat. Lab.; Benedict, Jason, SUNY Buffalo; Bisquert, Juan, Jaume I University of Castello; Block, Eric, SUNY Albany; Bocarsly, Andrew, Princeton; Bonvicini, Andreas, University of Bologna; Brennan, Bradley, California Inst. of Techn.; Brewster, Timothy, Memphis; Robert, Bruno, CNRS; Buda, Francesco, Leiden University; Campos, Jesus, University of Oxford; Chabolla, Steven, UC Irvine; Chen, Lin, Northwestern University; Chen, Xin, Xi'an Jiaotong University; Chernev, Petko, Free University of Berlin; Chidsey, Christopher, Stanford University; Coronado, Eugenio, University of Zaragoza; Demoulin, Jean-Baptiste, University in Ottignies-Louvain-la-Neuve; Dethier, Berenice, SUNY Albany; Dobbins, Tabbetha, Rowan University; Doerrer, Linda, Boston University; El-Tahawy, MMT, Damanhour University; Est, Art, van der, Brock University; Fichtl,, Christopher, Los Alamos Nat. Lab.; Francas, Laia, Imperial College London; Garavelli, Marco, University of Bologna; Gascon Jose,; Ge, Aimin, Emory University; Geiger, Franz, Northwestern University; Grabowski, Paul, UC Irvine; Graziani, Frank, Vanderbilt; Grice, Kyle, A. DePaul University; Groot, Huub, De Leiden University; Gundala, Sivaji, SUNY Albany; Gunner, Marilyn, CUNY City College; Guo, Ying, Georgia Gwinnett; Gust, Devens, ASU; Han Du, Wen-Ge Scripps at La Jolla; Haumann, Michale, Free University of Berlin; Hildebrandt, Peter, Technical University of Berlin; Hong, Jiyun, Northwestern; Hopkins, Michael, University of Chicago; Huppert, Dan, Tel Aviv Univ.; Hybertsen, Mark, Brookhaven Nat. Lab.; Jang, Seogjoo, CUNY Queens College; Jarzembska, Katarzyna, University of Warsaw; Jia, Yanyan, Emory University; Jia, Yaoyao, Korea University; Jiang, Huihong, Shanghai Jiaotong University School of Medicine,; Khan, Sahr, MIT; Kharche, Neerav, Brookhaven Nat. Lab.; Kim, Yeonji, Korea University; Koenigsmann, Christopher, Fordham University; Koepf, Matthieu, Alternative Energies and Atomic Energy Commission (France); Koeppe, Benjamin, Humboldt University of Berlin; Kubiak, Clifford, UCSD; Kwon, Gihan, Argonne Nat. Lab.; Lakkaraju, Prasad, Georgian Court University; Lee,

Ji, Hae Korea University; Lee, Sung-Joon, Korea University; Lee, Sung-Joon, Korea University; Leszczynski, Jerzy, Jackson State University; Li, Gonghu, University of New Hampshire; Li, Shengju, Shanghai Jiaotong University School of Medicine,; Li, Zhen, Shanghai Jiaotong University School of Medicine,; Lian, Tianquan, Emory University; Liu, Jian, Newport Corporation; Llobet, Antoni, ICIQ (Spain); Lu, Zhou, Chinese Academy of Sciences; Machan, Charles, University of Virginia; Mara, Michael, Argonne Nat. Lab.; Matheu, Roc, ICIQ (Spain); Matsunami, Hiroaki, Duke University; McNamara, William, College of William, and Mary; Mifflin, Amanda, University of Puget Sound; Milot, Rebecca, University of Oxford; Mooney, Victoria, National High Magnetic Field Laboratory; Moore, Ana, ASU; Moore, Thomas, ASU; Muckerman, James, Brookhaven Nat. Lab.; Nenov, Artur, University of Bologna; Nibbering, Erik, Max Born Institute; Noodelman, Louis, Scripps; Oviedo, M., Belen University of California, Riverside; Pan, Yi, Nanjing University; Pander, James, Princeton; Petersen, Poul, Cornell; Pines, Dina, Ben Gurion University; Pines, Ehud, Ben Gurion University; Piotrowiak, Piotr, Rutgers University; Poddutoori, Prashanth, Brock University; Poluektov, Oleg, G. Argonne; Ragain, Christina, Southeast Missouri State University; Rego, Luis, University of Florianopolis; Ricci, Clarisse, UCSD; Richards, David, Lawrence Livermore National Lab; Ripolles, Teresa, Kyushu Institute of Technology; Ryan, Kevin, CUNY City College; Sala, Xavier, UAB (Barcelona); Sánchez, Cristián, National University of Cordoba; Santos, Lea, F. Yeshiva University; Segarra-Martí, Javier, University of Bologna; Sheehan, Stafford, Catalytic Innovations; Silveira, Rodrigo, University of Campinas; Skaf, Munir, University of Campinas; Soloveichik, Grigorii, GE Global Research; Song, Hee-eun, Korea Institute of Energy Research; Song, Jia, Emory University; Tanski, Joseph, Vassar College; Thomson, Regan, Northwestern University; Tiede, David, Argonne Nat. Lab.; Torre, Jose, Jaume I University of Castello; Velarde, Luis, SUNY Buffalo; Venkataraman,, Latha Columbia University; Venkatesan, T., Venky NUS; Vinyard, David, Louisiana State University; Waldie, Kate, UCSD; Wang, Hong-Fei, PNNL; Wasielewski, Michael, Northwestern University; Waymouth, Robert, Stanford University; Wu, Chunyan, Korea University; Xie, Zhao-Xiong, Xiamen University; Yan, Yong, Princeton; Young, Karin, Centre College;

Graduate and Postdoctoral Advisors Ph.D. Advisor: Prof. David Coker, Boston University, Dept. of Chemistry Postdoc Advisor: Prof. Kenneth Sauer, Univ. of California, Berkeley, Dept. of Chemistry Postdoc Advisor: Prof. Paul Brumer, Univ. of Toronto, Dept. of Chemistry

Graduate Students and Postdoctoral Associates over the Past Five Years (total number of Ph.D. students supervised = 13; total number of postdoctoral associates

supervised = 27)

Askerka, Mikhail, University of Toronto; Reiss, Krystle, University; Chaudhuri, Subhajyoti, Yale; Ding, Wendu, Northwestern University; Jung, Kenneth, Yale; Matula, Adam, Yale; Newcomer, Michael, Goldsmith & Co.; Rudshteyn, Benjamin, Yale; Snoeberger, Ning-Shiuan, MIT; Snoeberger III, Robert, Mathworks; Acharya, Atanu, University; Ahmed, Lucky, University; Ertem, Mehmed, Brookhaven Nat. Lab.; Fernando, Amendra, MIT; Gascon, Jose, University of Connecticut; Hedstrom, Svante, Stockholm University; Hendrickson, Heidi, Lafayette College; Hermann, Carmen, University of Hamburg; Ho, Junming, University of New South Wales; Konezny, Steven, University, Energy Sciences Institute; Luber, Sandra, University of Zurich; Markmann, Andreas, Capital One; Morzan, Uriel, Yale; Mendez-Hernandez, Dalvin, University of Puerto-Rico, Cayey; Negre, Christian, Los Alamos Nat. Lab.; Ozbil, Mehmet, Istanbul Arel University; Pal, Rhitankar, Intel; Palma, Julio, Penn State Fayette

Impact Factor (h=53, Google Scholar, Citations=7,700)

Publications (total 227): 1. Zhong, Y., K.R. Yang, W. Liu, P. He, V.S. Batista, and H. Wang, Mechanistic

Insights into Surface Chemical Interactions Between Lithium Polysulfides and Transition Metal Oxides. J. Phys. Chem. C., 2017. 121(26): p. 14222–14227.

2. Wu, Y., B. Rudshteyn, A. Zhanaidarova, J.D. Froehlich, W. Ding, C.P. Kubiak, and V.S. Batista, Electrode-Ligand Interactions Dramatically Enhance CO2 Conversion to CO by the [Ni (cyclam)](PF6)2 Catalyst. ACS Cat., 2017. 7(8): p. 5282-5288.

3. Wu, Y., B. Rudshteyn, I. Warnke, D. Xiao, and V.S. Batista, Mechanistic Study of CO/CO2 Conversion Catalyzed by a Biomimetic Ni(II)­Iminothiolate Complex. Int. J. Quantum Chem, 2017. In Press.

4. Wang, J., P.E. Videla, and V.S. Batista, Effects of aligned α­helix peptide dipoles on experimental electrostatic potentials. Protein Sci., 2017. 26(9): p. 1692-1697.

5. Wang, J., G.W. Brudvig, V.S. Batista, and P.B. Moore, On the Relationship Between Cumulative Correlation Coefficients and the Quality of Crystallographic Data Sets. Protein Sci., 2017. 26(12): p. 2410-2416.

6. Wang, J., M. Askerka, G.W. Brudvig, and V.S. Batista, Crystallographic Data Support the Carousel Mechanism of Water Supply to the Oxygen-Evolving Complex of Photosystem II. ACS Energy Lett., 2017. 2(10): p. 2299-2306.

7. Wang, J., M. Askerka, G.W. Brudvig, and V.S. Batista, Insights into Photosystem II from Isomorphous Difference Fourier Maps of Femtosecond X-Ray Diffraction

Data and Quantum Mechanics/Molecular Mechanics Structural Models. ACS Energy Lett., 2017. 2(2): p. 397-407.

8. Vinyard, D.J., S. Khan, M. Askerka, V.S. Batista, and G.W. Brudvig, Energetics of the S2 State Spin Isomers of the Oxygen-Evolving Complex of Photosystem II. J. Phys. Chem. B, 2017. 121(5): p. 1020-1025.

9. Shopov, D.Y., B. Rudshteyn, J. Campos, D.J. Vinyard, V.S. Batista, G.W. Brudvig, and R.H. Crabtree, A Full Set of Iridium (IV) Pyridine-Alkoxide Stereoisomers: Highly Geometry-Dependent Redox Properties. Chem. Sci., 2017. 8(2): p. 1642-1652.

10. Rudshteyn, B., H.B. Vibbert, R. May, E. Wasserman, I. Warnke, M.D. Hopkins, and V.S. Batista, Thermodynamic and Structural Factors that Influence the Redox Potentials of Tungsten–Alkylidyne Complexes. ACS Cat., 2017. 7(9): p. 6134-6143.

11. Rudshteyn, B., C.F. Negre, R.S. Oliboni, A. Monti, J. Chen, R.H. Crabtree, L.G. Rego, and V.S. Batista, Inferring Protonation States of Hydroxamate Adsorbates on TiO2 Surfaces. J. Phys. Chem. C., 2017. 121(22): p. 11985–11990.

12. Palermo, G., C.G. Ricci, A. Fernando, R. Basak, M. Jinek, I. Rivalta, V.S. Batista, and J.A. McCammon, Protospacer Adjacent Motif-Induced Allostery Activates CRISPR-Cas9. J. Am. Chem. Soc., 2017. 139(45): p. 16028-16031.

13. Nganga, J.K., C.R. Samanamu, J.M. Tanski, C. Pacheco, C. Saucedo, V.S. Batista, K.A. Grice, M.Z. Ertem, and A.M. Angeles-Boza, Electrochemical Reduction of CO2 Catalyzed by Re (pyridine-oxazoline)(CO)3Cl Complexes. Inorg. Chem., 2017. 56(6): p. 3214-3226.

14. Mandal, M., M. Askerka, G. Banerjee, M. Amin, G.W. Brudvig, V.S. Batista, and M. Gunner, Characterization of Ammonia Binding to the Second Coordination Shell of the Oxygen-Evolving Complex of Photosystem II. Dalton Trans., 2017. 46(46): p. 16089-16095.

15. Liu, W., J. Jiang, K.R. Yang, Y. Mi, P. Kumaravadivel, Y. Zhong, Q. Fan, Z. Weng, Z. Wu, J.J. Cha, H. Zhou, V.S. Batista, G.W. Brudvig, and H. Wang, Ultrathin Dendrimer–Graphene Oxide Composite Film for Stable Cycling Lithium–Sulfur Batteries. P. Natl. Acad. Sci. USA, 2017. 114(14): p. 3578-3583.

16. Lisi, G.P., K.W. East, V.S. Batista, and J.P. Loria, Altering the Allosteric Pathway in IGPS Suppresses Millisecond Motions and Catalytic Activity. P. Natl. Acad. Sci. USA, 2017. 114(17): p. E3414-E3423.

17. Lim, G.N., S. Hedström, K.A. Jung, P.A. Smith, V.S. Batista, F. D’Souza, A. van der Est, and P.K. Poddutoori, Interfacial Electron Transfer Followed by Photooxidation in N, N-Bis (p-anisole) aminopyridine–Aluminum (III) Porphyrin–Titanium (IV) Oxide Self-Assembled Photoanodes. J. Phys. Chem. C., 2017. 121(27): p. 14484-14497.

18. Lee, S.H., K.P. Regan, S. Hedström, A.J. Matula, S. Chaudhuri, R.H. Crabtree, V.S. Batista, C.A. Schmuttenmaer, and G.W. Brudvig, Linker Length-Dependent

Electron-Injection Dynamics of Trimesitylporphyrins on SnO2 Films. J. Phys. Chem. C., 2017. 121(41): p. 22690-22699.

19. La Porte, N.T., J.F. Martinez, S. Hedström, B. Rudshteyn, B.T. Phelan, C.M. Mauck, R.M. Young, V.S. Batista, and M.R. Wasielewski, Photoinduced Electron Transfer From Rylenediimide Radical Anions and Dianions to Re(bpy)(CO)3 Using Red and Near-Infrared Light. Chem. Sci., 2017. 8(5): p. 3821-3831.

20. Jiang, J., K. Materna, S. Hedström, K. Yang, V. Batista, and G. Brudvig, Molecular Antimony Complexes for Electrocatalysis: Activity of a Main Group Element in Proton Reduction. Angew. Chem. Int. Ed., 2017. 56(31): p. 9111-9115.

21. Hedström, S., A.J. Matula, and V.S. Batista, Charge Transport and Rectification in Donor–Acceptor Dyads. J. Phys. Chem. C., 2017. 121(35): p. 19053-19062.

22. Hedström, S., S. Chaudhuri, N.T. La Porte, B. Rudshteyn, J.F. Martinez, M.R. Wasielewski, and V.S. Batista, Thousandfold Enhancement of Photoreduction Lifetime in Re (bpy)(CO)3 via Spin-Dependent Electron Transfer from a Perylenediimide Radical Anion Donor. J. Am. Chem. Soc., 2017. 139(46): p. 16466-16469.

23. Guo, Y., H.P. Hendrickson, P.E. Videla, Y.-N. Chen, J. Ho, S. Sekharan, V.S. Batista, J.C. Tully, and E.C. Yan, Probing the Remarkable Thermal Kinetics of Visual Rhodopsin with E181Q and S186A Mutants. J. Chem. Phys., 2017. 146(21): p. 215104.

24. Greene, S.M. and V.S. Batista, Tensor-Train Split-Operator Fourier Transform (TT-SOFT) Method: Multidimensional Nonadiabatic Quantum Dynamics. J. Chem. Theor. Comp., 2017. 13(9): p. 4034-4042.

25. Ge, A., P.E. Videla, G.L. Lee, B. Rudshteyn, J. Song, C.P. Kubiak, V.S. Batista, and T. Lian, Interfacial Structure and Electric Field Probed by in Situ Electrochemical Vibrational Stark Effect Spectroscopy and Computational Modeling. J. Phys. Chem. C., 2017. 121(34): p. 18674-18682.

26. Ge, A., B. Rudshteyn, J. Zhu, R.J. Maurer, V.S. Batista, and T. Lian, Electron-Hole-Pair-Induced Vibrational Energy Relaxation of Rhenium Catalysts on Gold Surfaces. J. Phys. Chem. Lett., 2017. In Press.

27. Garrido-Barros, P., C. Gimbert-Suriñach, D. Moonshiram, A. Picón, P. Monge, V.S. Batista, and A. Llobet, Electronic π-Delocalization Boosts Catalytic Water Oxidation by Cu(II) Molecular Catalysts Heterogenized on Graphene Sheets. J. Am. Chem. Soc., 2017. 139(37): p. 12907-12910.

28. Fishman, Z.S., Y. He, K.R. Yang, A.W. Lounsbury, J. Zhu, T.M. Tran, J.B. Zimmerman, V.S. Batista, and L.D. Pfefferle, Hard Templating Ultrathin Polycrystalline Hematite Nanosheets: Effect of Nano-Dimension on CO2 to CO Conversion via the Reverse Water-Gas Shift Reaction. Nanoscale, 2017. 9(35): p. 12984-12995.

29. Chaudhuri, S., B. Rudshteyn, M. Prémont-Schwarz, D. Pines, E. Pines, D. Huppert, E.T. Nibbering, and V.S. Batista, Ultrafast Photo-Induced Charge

Transfer of 1-Naphthol and 2-Naphthol to Halocarbon Solvents. Chem. Phys. Lett., 2017. 683: p. 49-56.

30. Chaudhuri, S., S. Hedström, D.D. Méndez-Hernández, H.P. Hendrickson, K.A. Jung, J. Ho, and V.S. Batista, Electron Transfer Assisted by Vibronic Coupling from Multiple Modes. J. Chem. Theor. Comp., 2017. 13(12): p. 6000-6009.

31. Chase, H.M., J. Ho, M.A. Upshur, R.J. Thomson, V.S. Batista, and F.M. Geiger, Unanticipated Stickiness of α-Pinene. J. Phys. Chem. A, 2017. 121(17): p. 3239-3246.

32. Chase, H.M., S. Chen, L. Fu, M.A. Upshur, B. Rudshteyn, R.J. Thomson, H.-F. Wang, V.S. Batista, and F.M. Geiger, Orientations of Nonlocal Vibrational Modes from Combined Experimental and Theoretical Sum Frequency Spectroscopy. Chem. Phys. Lett., 2017. 683: p. 199-204.

33. Block, E., V.S. Batista, H. Matsunami, H. Zhuang, and L. Ahmed, The Role of Metals in Mammalian Olfaction of Low Molecular Weight Organosulfur Compounds. Natural Product Reports, 2017. 34(5): p. 529-557.

34. Askerka, M., G.W. Brudvig, and V.S. Batista, The O2-Evolving Complex of Photosystem II: Recent Insights from Quantum Mechanics/Molecular Mechanics (QM/MM), Extended X-ray Absorption Fine Structure (EXAFS), and Femtosecond X-ray Crystallography Data. Acc. Chem. Res., 2017. 50(1): p. 41-48.

35. Amin, M., M. Askerka, V.S. Batista, G.W. Brudvig, and M.R. Gunner, XFEL Radiation Damage Through the S-State Cycle of the Oxygen-Evolving Complex of Photosystem II. J. Phys. Chem. B, 2017. 121(40): p. 9382-9388.

36. Yang, K.R., A.J. Matula, G. Kwon, J. Hong, S.W. Sheehan, J.M. Thomsen, G.W. Brudvig, R.H. Crabtree, D.M. Tiede, L.X. Chen, and V.S. Batista, Solution Structures of Highly Active Molecular Ir Water-Oxidation Catalysts from Density Functional Theory Combined with High-Energy X-ray Scattering and EXAFS Spectroscopy. J. Am. Chem. Soc., 2016. 138(17): p. 5511-5514.

37. Weng, Z., J. Jiang, Y. Wu, Z. Wu, X. Guo, K.L. Materna, W. Liu, V.S. Batista, G.W. Brudvig, and H. Wang, Electrochemical CO2 Reduction to Hydrocarbons on a Heterogeneous Molecular Cu Catalyst in Aqueous Solution. J. Am. Chem. Soc., 2016. 138: p. 8076-8079.

38. Vinyard, D.J., M. Askerka, R.J. Debus, V.S. Batista, and G.W. Brudvig, Ammonia Binding in the Second Coordination Sphere of the Oxygen-Evolving Complex of Photosystem II. Biochemistry, 2016. 55(31): p. 4432-4436.

39. Schloss, A.C., W. Liu, D.M. Williams, G. Kaufman, H.P. Hendrickson, B. Rudshteyn, L. Fu, H. Wang, V.S. Batista, and C. Osuji, Fabrication of Modularly Functionalizable Microcapsules Using Protein-Based Technologies. ACS Biomaterials Science and Engineering, 2016. 2(11): p. 1856-1861.

40. Rivalta, I., G.P. Lisi, N.-S. Snoeberger, G. Manley, J.P. Loria, and V.S. Batista, Allosteric Communication Disrupted by a Small Molecule Binding to the

Imidazole Glycerol Phosphate Synthase Protein–Protein Interface. Biochemistry, 2016. 55(47): p. 6484-6494.

41. Ricci, C.G., R.L. Silveira, I. Rivalta, V.S. Batista, and M.S. Skaf, Allosteric Pathways in the PPARγ-RXRα Nuclear Receptor Complex. Sci. Rep., 2016. 6.

42. Ramakrishnan, S., K.M. Waldie, I. Warnke, A.G. De Crisci, V.S. Batista, R.M. Waymouth, and C.E.D. Chidsey, Experimental and Theoretical Study of CO2 Insertion into Ruthenium Hydride Complexes. Inorg. Chem., 2016. 55(4): p. 1623-1632.

43. Prémont-Schwarz, M., S. Chaudhuri, D. Pines, E. Pines, D. Huppert, V.S. Batista, and E.T. Nibbering. Ultrafast Photoinduced Charge Transfer of 1-Naphthol and 2-Naphthol Photoacids to Halogenated Solvents. in International Conference on Ultrafast Phenomena. 2016: Optical Society of America.

44. Mi, Y., W. Liu, K.R. Yang, J. Jiang, Q. Fan, Z. Weng, Y. Zhong, Z. Wu, G.W. Brudvig, and V.S. Batista, Ferrocene­Promoted Long­Cycle Lithium–Sulfur Batteries. Angew. Chem., 2016. 128(47): p. 15038-15042.

45. Maurer, R.J., M. Askerka, V.S. Batista, and J.C. Tully, Ab initio Tensorial Electronic Friction for Molecules on Metal Surfaces: Nonadiabatic Vibrational Relaxation. Phys. Rev. B, 2016. 94(11): p. 115432.

46. Materna, K.L., B. Rudshteyn, B.J. Brennan, M.H. Kane, A.J. Bloomfield, D.L. Huang, D.Y. Shopov, V.S. Batista, R.H. Crabtree, and G.W. Brudvig, Heterogenized Iridium Water-Oxidation Catalyst from a Silatrane Precursor. ACS Cat., 2016. 6(8): p. 5371-5377.

47. Lisi, G.P., G.A. Manley, H. Hendrickson, I. Rivalta, V.S. Batista, and J.P. Loria, Dissecting Dynamic Allosteric Pathways Using Chemically Related Small-Molecule Activators. Structure, 2016. 24(7): p. 1155-1166.

48. Lipchock, J.M., H.P. Hendrickson, B.B. Douglas, K.E. Bird, P.S. Ginther, I. Rivalta, N.S. Ten, V.S. Batista, and J.P. Loria, Characterization of Protein Tyrosine Phosphatase 1B Inhibition by Chlorogenic Acid and Cichoric Acid. Biochemistry, 2016. 56(1): p. 96-106.

49. Li, S., L. Ahmed, R. Zhang, Y. Pan, H. Matsunami, J.L. Burger, E. Block, V.S. Batista, and H. Zhuang, Smelling Sulfur: Copper and Silver Regulate the Response of Human Odorant Receptor OR2T11 to Low-Molecular-Weight Thiols. J. Am. Chem. Soc., 2016. 138(40): p. 13281-13288.

50. Lakkaraju, P., M. Askerka, H. Bayer, C.T. Ryan, T. Dobbins, C. Bennett, J.J. Kaczur, and V. Batista, Formate to Oxalate: A Crucial Step for Conversion of CO2 into Multi­Carbon Compounds. ChemCatChem, 2016. 8: p. 1-6.

51. Kong, X., A. Markmann, and V.S. Batista, Time-Sliced Thawed Gaussian Propagation Method for Simulations of Quantum Dynamics. J. Phys. Chem. A, 2016. 120(19): p. 3260-3269.

52. Koepf, M., C. Koenigsmann, W. Ding, A. Batra, C.F. Negre, L. Venkataraman, G.W. Brudvig, V.S. Batista, C.A. Schmuttenmaer, and R.H. Crabtree, Controlling

the Rectification Properties of Molecular Junctions Through Molecule–Electrode Coupling. Nanoscale, 2016. 8(36): p. 16357-16362.

53. Koenigsmann, C., W. Ding, M. Koepf, A. Batra, L. Venkataraman, C.F. Negre, G.W. Brudvig, R.H. Crabtree, V.S. Batista, and C.A. Schmuttenmaer, Structure–Function Relationships in Single Molecule Rectification by N-Phenylbenzamide Derivatives. New J. Chem., 2016. 40(9): p. 7373-7378.

54. Kar, S., N. Sizochenko, L. Ahmed, V.S. Batista, and J. Leszczynski, Quantitative Structure-Property Relationship Model Leading to Virtual Screening of Fullerene Derivatives: Exploring Structural Attributes Critical for Photoconversion Efficiency of Polymer Solar Cell Acceptors. Nano Energy, 2016. 26: p. 677-691.

55. Jiang, J., J.R. Swierk, K.L. Materna, S. Hedström, S.H. Lee, R.H. Crabtree, C.A. Schmuttenmaer, V.S. Batista, and G.W. Brudvig, High-Potential Porphyrins Supported on SnO2 and TiO2 Surfaces for Photoelectrochemical Applications. J. Phys. Chem. C., 2016. 120(51): p. 28971-28982.

56. Jiang, J., J.R. Swierk, S. Hedström, A.J. Matula, R.H. Crabtree, V.S. Batista, C.A. Schmuttenmaer, and G.W. Brudvig, Molecular Design of Light-Harvesting Photosensitizers: Effect of Varied Linker Conjugation on Interfacial Electron Transfer. Phys. Chem. Chem. Phys., 2016. 18(28): p. 18678-18682.

57. Ho, J., B.T. Psciuk, H.M. Chase, B. Rudshteyn, M.A. Upshur, L. Fu, R.J. Thomson, H.-F. Wang, F.M. Geiger, and V.S. Batista, Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulations Reveal A Rotationally Fluid Adsorption State of α-Pinene on Silica. J. Phys. Chem. C., 2016. 120(23): p. 12578-12589.

58. Ge, A., B. Rudshteyn, B.T. Psciuk, D. Xiao, J. Song, C.L. Anfuso, A.M. Ricks, V.S. Batista, and T. Lian, Surface-Induced Anisotropic Binding of a Rhenium CO2-Reduction Catalyst on Rutile TiO2 (110) Surfaces. J. Phys. Chem. C., 2016.

59. Fishman, Z.S., B. Rudshteyn, Y. He, B. Liu, S. Chaudhuri, M. Askerka, G.L. Haller, V.S. Batista, and L.D. Pfefferle, The Fundamental Role of Oxygen Stoichiometry in Controlling the Band Gap and Reactivity of Cupric Oxide Nanosheets. J. Am. Chem. Soc., 2016. 138(34): p. 10978-10985.

60. Clark, M.L., B. Rudshteyn, A. Ge, S.A. Chabolla, C.W. Machan, B.T. Psciuk, J. Song, G. Canzi, T. Lian, V.S. Batista, and C.P. Kubiak, Orientation of Cyano-Substituted Bipyridine Re(I) fac-Tricarbonyl Electrocatalysts Bound to Conducting Au Surfaces. J. Phys. Chem. C., 2016. 120(3): p. 1657-1665.

61. Chen, J., K. Wu, B. Rudshteyn, Y. Jia, W. Ding, Z.-X. Xie, V.S. Batista, and T. Lian, Ultrafast Photoinduced Interfacial Proton Coupled Electron Transfer from CdSe Quantum Dots to 4, 4′-Bipyridine. J. Am. Chem. Soc., 2016. 138(3): p. 884-892.

62. Brennan, B.J., J. Chen, B. Rudshteyn, S. Chaudhuri, B.Q. Mercado, V.S. Batista, R.H. Crabtree, and G.W. Brudvig, Molecular Titanium–Hydroxamate Complexes as Models for TiO2 Surface Binding. Chem. Commun., 2016. 52(14): p. 2972-2975.

63. Bonvicini, A., B. Demoulin, S.F. Altavilla, A. Nenov, M.M. El-Tahawy, J. Segarra-Martí, A. Giussani, V.S. Batista, M. Garavelli, and I. Rivalta, Ultraviolet vision: photophysical properties of the unprotonated retinyl Schiff base in the Siberian hamster cone pigment. Theor. Chem. Acc., 2016. 135(4): p. 1-10.

64. Bloomfield, A.J., A.J. Matula, B.Q. Mercado, V.S. Batista, and R.H. Crabtree, Organometallic Iridium Complex Containing a Dianionic, Tridentate, Mixed Organic–Inorganic Ligand. Inorg. Chem, 2016. 55(16): p. 8121-8129.

65. Bloomfield, A.J., S. Chaudhuri, B.Q. Mercado, V.S. Batista, and R.H. Crabtree, Facile Solvolysis of a Surprisingly Twisted Tertiary Amide. New J. Chem., 2016. 40(3): p. 1974-1981.

66. Bao, J., L. Gundlach, Z. Yu, J.B. Benedict, R.C. Snoeberger III, V.S. Batista, P. Coppens, and P. Piotrowiak, Hot Hole Hopping in a Polyoxotitanate Cluster Terminated with Catechol Electron Donors. The Journal of Physical Chemistry A, 2016. 120(36): p. 20006-20015.

67. Askerka, M., J. Wang, D.J. Vinyard, G.W. Brudvig, and V.S. Batista, S3 State of the O2-Evolving Complex of Photosystem II: Insights from QM/MM, EXAFS, and Femtosecond X-ray Diffraction. Biochemistry, 2016. 55(7): p. 981-984.

68. Askerka, M., R.J. Maurer, V.S. Batista, and J.C. Tully, Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces. Phys. Rev. Lett., 2016. 116(21): p. 217601.

69. Askerka, M., J. Ho, E.R. Batista, J.A. Gascón, and V.S. Batista, The MoD-QM/MM Method: Applications to Studies of Photosystem II and DNA G-Quadruplexes. Methods Enzymol., 2016. 577: p. 443-481.

70. Askerka, M., J. Ho, E. Batista, J. Gascón, and V. Batista, Chapter Seventeen-The MOD-QM/MM Method: Applications to Studies of Photosystem II and DNA G-Quadruplexes. Methods Enzymol., 2016. 577: p. 443-481.

71. Zeitler, E.L., M.Z. Ertem, J.E. Pander, Y. Yan, V.S. Batista, and A.B. Bocarsly, Isotopic Probe Illuminates the Role of the Electrode Surface in Proton Coupled Hydride Transfer Electrochemical Reduction of Pyridinium on Pt (111). J. Electrochem. Soc., 2015. 162(14): p. H938-H944.

72. Wu, C., Y. Jia, J.H. Lee, Y. Kim, S. Sekharan, V.S. Batista, and S.-J. Lee, Activation of OR1A1 Suppresses PPAR-Expression by Inducing HES-1 in Cultured Hepatocytes. Int. J. Biochem. Cell Biol., 2015. 64: p. 75-80.

73. Vogt, L., M.Z. Ertem, R. Pal, G.W. Brudvig, and V.S. Batista, Computational Insights on Crystal Structures of the Oxygen-Evolving Complex of Photosystem II with Either Ca2+ or Ca2+ Substituted by Sr2+. Biochemistry, 2015. 54(3): p. 820-825.

74. Soley, M., A. Markrnann, and V.S. Batista, Steered Quantum Dynamics for Energy Minimization. J. Phys. Chem. B, 2015. 119(3): p. 715-727.

75. Shopov, D.Y., B. Rudshteyn, J. Campos, V.S. Batista, R.H. Crabtree, and B.G. W., Stable Iridium(IV) Complexes of an Oxidation-Resistant Pyridine- Alkoxide

Ligand: Highly Divergent Redox Properties Depending on the Isomeric Form Adopted. J. Am. Chem. Soc., 2015. 137: p. 7243−7250.

76. Rivalta, I., K.R. Yang, G.W. Brudvig, and V.S. Batista, Triplet Oxygen Evolution Catalyzed by a Biomimetic Oxomanganese Complex: Functional Role of the Carboxylate Buffer. ACS Cat., 2015. 5(4): p. 2384-2390.

77. Psciuk, B.T., M. Prémont-Schwarz, B. Koeppe, S. Keinan, D. Xiao, E. Nibbering, and V.S. Batista, Correlating Photoacidity to Hydrogen-Bond Structure by Using the Local O−H Stretching Probe in Hydrogen-Bonded Complexes of Aromatic Alcohols. J. Phys. Chem. A, 2015. 119: p. 4800-4812.

78. Poddutoori, P.K., J.M. Thomsen, R.L. Milot, S.W. Sheehan, C.F.A. Negre, V.K.R. Garapati, C.A. Schmuttenmaer, V.S. Batista, G.W. Brudvig, and A. van der Est, Interfacial Electron Transfer in Photoanodes Based on Phosphorus(v) Porphyrin Sensitizers Co-Deposited on SnO2 With the Ir(III)Cp* Water Oxidation Precatalyst. J. Mat. Chem. A, 2015. 3(7): p. 3868-3879.

79. Mooney, V., S. Sekharan, J. Liu, Y. Guo, V.S. Batista, and E.C.Y. Yan, Kinetics of Thermal Activation of an Ultraviolet Cone Pigment. J. Am. Chem. Soc., 2015. 137(1): p. 307-313.

80. Monti, A., C.F.A. Negre, V.S. Batista, L.G.C. Rego, H.J.M. de Groot, and F. Buda, Crucial Role of Nuclear Dynamics for Electron Injection in a Dye–Semiconductor Complex. J. Phys. Chem. Lett., 2015. 6: p. 2393-2398.

81. Mifflin, A.L., L. Velarde, J. Ho, B.T. Psciuk, C.F.A. Negre, C.J. Ebben, M.A. Upshur, Z. Lu, B.L. Strick, R.J. Thomson, V.S. Batista, H.-F. Wang, and F.M. Geiger, Accurate Line Shapes from Sub-1 cm-1 Resolution Sum Frequency Generation Vibrational Spectroscopy of α-Pinene at Room Temperature. J. Phys. Chem. A, 2015. 119(8): p. 1292-1302.

82. Matheu, R., L. Francas, P. Chernev, M.Z. Ertem, V.S. Batista, M. Haumann, X. Sala, and A. Llobet, Behavior of the Ru-Bda Water Oxidation Catalyst Covalently Anchored on Glassy Carbon Electrodes. ACS Cat., 2015. 5: p. 3422-3429.

83. Matheu, R., M.Z. Ertem, J. Benet-Buchholz, E. Coronado, V.S. Batista, X. Sala, and A. Llobet, Intramolecular Proton Transfer Boosts Water Oxidation Catalyzed by a Ru Complex. J. Am. Chem. Soc., 2015. 137(33): p. 10786-10795.

84. Liao, K., M. Askerka, E.L. Zeitler, A.B. Bocarsly, and V.S. Batista, Electrochemical Reduction of Aqueous Imidazolium on Pt(111) by Proton Coupled Electron Transfer. Top. Catal., 2015. 58(1): p. 23-29.

85. Li, C., C. Koenigsmann, W. Ding, B. Rudshteyn, K.R. Yang, K.P. Regan, S.J. Konezny, V.S. Batista, G.W. Brudvig, C.A. Schmuttenmaer, and J.-H. Kim, Facet-Dependent Photoelectrochemical Performance of TiO2 Nanostructures: An Experimental and Computational Study. J. Am. Chem. Soc., 2015. 137(4): p. 1520-1529.

86. Koepf, M., S.H. Lee, B.J. Brennan, D.D. Méndez-Hernández, V.S. Batista, G.W. Brudvig, and R.H. Crabtree, Preparation of Halogenated Fluorescent Diaminophenazine Building Blocks. J. Org. Chem., 2015. 80(20): p. 9881-9888.

87. Khan, S., K.R. Yang, M.Z. Ertem, V.S. Batista, and G.W. Brudvig, Mechanism of Manganese-Catalyzed Oxygen Evolution from Experimental and Theoretical Analyses of 18O Kinetic Isotope Effects. ACS Cat., 2015. 5(12): p. 7104-7113.

88. Fu, L., Z. Wang, B.T. Psciuk, D. Xiao, V.S. Batista, and E.C.Y. Yan, Characterization of Parallel β-Sheets at Interfaces by Chiral Sum Frequency Generation Spectroscopy. J. Phys. Chem. Lett., 2015. 6(8): p. 1310-1315.

89. Fu, L., Z. Wang, V.S. Batista, and E.C.Y. Yan, New Insights from Sum Frequency Generation Vibrational Spectroscopy into the Interactions of Islet Amyloid Polypeptides with Lipid Membranes. Journal of diabetes research, 2015. 2016.

90. Ertem, M.Z., N. Kharche, V.S. Batista, M.S. Hybertsen, J.C. Tully, and J.T. Muckerman, Photoinduced Water Oxidation at the Aqueous GaN (101̅0) Interface: Deprotonation Kinetics of the First Proton-Coupled Electron-Transfer Step. ACS Cat., 2015. 5(4): p. 2317-2323.

91. Ding, W., M. Koepf, C. Koenigsmann, A. Batra, L. Venkataraman, C.F. Negre, G.W. Brudvig, R.H. Crabtree, C.A. Schmuttenmaer, and V.S. Batista, Computational Design of Intrinsic Molecular Rectifiers Based on Asymmetric Functionalization of N-Phenylbenzamide. J. Chem. Theor. Comp., 2015. 11(12): p. 5888-5896.

92. Chase, H.M., B. Rudshteyn, B.T. Psciuk, M.A. Upshur, B.F. Strick, R.J. Thomson, V.S. Batista, and F.M. Geiger, Assessment of DFT for Computing Sum Frequency Generation Spectra of an Epoxydiol and a Deuterated Isotopologue at Fused Silica/Vapor Interfaces. J. Phys. Chem. B, 2015. 120(8): p. 1919-1927.

93. Chase, H.M., B.T. Psciuk, B.L. Strick, R.J. Thomson, V.S. Batista, and F.M. Geiger, Beyond Local Group Modes in Vibrational Sum Frequency Generation. J. Phys. Chem. A, 2015. 119(14): p. 3407-3414.

94. Block, E., S. Jang, H. Matsunami, S. Sekharan, B. Dethier, M.Z. Ertem, S. Gundala, Y. Pan, S. Li, Z. Li, S.N. Lodge, M. Ozbil, H. Jiang, S.F. Penalba, V.S. Batista, and H. Zhuang, Implausibility of the Vibrational Theory of Olfaction. P. Natl. Acad. Sci. USA, 2015. 112(21): p. E2766-E2774.

95. Block, E., S. Jang, H. Matsunami, V.S. Batista, and H. Zhuang, Reply to Turin Et Al.: Vibrational Theory of Olfaction Is Implausible. P. Natl. Acad. Sci. USA, 2015. 112(25): p. E3155-E3155.

96. Askerka, M., D.J. Vinyard, J. Wang, G.W. Brudvig, and V.S. Batista, Analysis of the Radiation-Damage-Free X-ray Structure of Photosystem II in Light of EXAFS and QM/MM Data. Biochemistry, 2015. 54(9): p. 1713-1716.

97. Sekharan, S., M.Z. Ertem, H. Zhuang, E. Block, H. Matsunami, R. Zhang, J.N. Wei, Y. Pan, and V.S. Batista, QM/MM Model of the Mouse Olfactory Receptor MOR244-3 Validated by Site-Directed Mutagenesis Experiments. Biophys. J., 2014. 107(5): p. L05-L08.

98. Negre, C.F.A., K.J. Young, M.B. Oviedo, L.J. Allen, C.G. Sanchez, K.N. Jarzembska, J.B. Benedict, R.H. Crabtree, P. Coppens, G.W. Brudvig, and V.S. Batista, Photoelectrochemical Hole Injection Revealed in Polyoxotitanate

Nanocrystals Functionalized with Organic Adsorbates. J. Am. Chem. Soc., 2014. 136(46): p. 16420-16429.

99. Mohammed, O.F., D. Xiao, V.S. Batista, and E.T.J. Nibbering, Excited-State Intramolecular Hydrogen Transfer (ESIHT) of 1,8-Dihydroxy-9,10-anthraquinone (DHAQ) Characterized by Ultrafast Electronic and Vibrational Spectroscopy and Computational Modeling. J. Phys. Chem. A, 2014. 118(17): p. 3090-3099.

100. Luber, S., S. Leung, C. Herrmann, W.H. Du, L. Noodleman, and V.S. Batista, EXAFS Simulation Refinement Based on Broken-Symmetry DFT Geometries for the Mn(IV)-Fe(III) Center of Class I RNR From Chlamydia Trachomatis. Dalton Trans., 2014. 43(2): p. 576-583.

101. Lopez, I., M.Z. Ertem, S. Maji, J. Benet-Buchholz, A. Keidel, U. Kuhlmann, P. Hildebrandt, C.J. Cramer, V.S. Batista, and A. Llobet, A Self-Improved Water-Oxidation Catalyst: Is One Site Really Enough? Angew. Chem. Int. Ed., 2014. 53(1): p. 205-209.

102. Koenigsmann, C., T.S. Ripollese, B.J. Brennan, C.F.A. Negre, M. Koepf, A.C. Durrell, R.L. Milot, J.A. Torre, R.H. Crabtree, V.S. Batista, G.W. Brudvig, J. Bisquert, and C.A. Schmuttenmaer, Substitution of a Hydroxamic Acid Anchor Into the MK-2 Dye for Enhanced Photovoltaic Performance and Water Stability in a DSSC. Phys. Chem. Chem. Phys., 2014. 16(31): p. 16629-16641.

103. Ho, J., M.B. Newcomer, C.M. Ragain, J.A. Gascon, E.R. Batista, J.P. Loria, and V.S. Batista, MoD-QM/MM Structural Refinement Method: Characterization of Hydrogen Bonding in the Oxytricha nova G-Quadruplex. J. Chem. Theor. Comp., 2014. 10(11): p. 5125-5135.

104. Guo, Y., S. Sekharan, J. Liu, V.S. Batista, J.C. Tully, and E.C.Y. Yan, Unusual Kinetics of Thermal Decay of Dim-Light Photoreceptors in Vertebrate Vision. P. Natl. Acad. Sci. USA, 2014. 111(29): p. 10438-10443.

105. Durrell, A.C., G. Li, M. Koepf, K.J. Young, C.F.A. Negre, L.J. Allen, W.R. McNamara, H.-e. Song, V.S. Batista, R.H. Crabtree, and G.W. Brudvig, Photoelectrochemical Oxidation of a Turn-On Fluorescent Probe Mediated by a Surface MnII Catalyst Covalently Attached to TiO2 Nanoparticles. J. Catal., 2014. 310: p. 37-44.

106. Doherty, M.D., S.J. Konezny, V.S. Batista, and G.L. Soloveichik, Electrochemical Reactions of Pincer Rhodium(I) Complexes. J. Organomet. Chem., 2014. 762: p. 94-97.

107. Ding, W., C.F.A. Negre, L. Vogt, and V.S. Batista, High-Conductance Conformers in Histograms of Single-Molecule Current-Voltage Characteristics. J. Phys. Chem. C., 2014. 118(16): p. 8316-8321.

108. Ding, W., C.F.A. Negre, L. Vogt, and V.S. Batista, Single Molecule Rectification Induced by the Asymmetry of a Single Frontier Orbital. J. Chem. Theor. Comp., 2014. 10(8): p. 3393-3400.

109. Ding, W., C.F.A. Negre, J.L. Palma, A.C. Durrell, L.J. Allen, K.J. Young, R.L. Milot, C.A. Schmuttenmaer, G.W. Brudvig, R.H. Crabtree, and V.S. Batista, Linker Rectifiers for Covalent Attachment of TransitionMetal Catalysts to Metal- Oxide Surfaces. ChemPhysChem, 2014. 15(6): p. 1138-1147.

110. Askerka, M., J. Wang, G.W. Brudvig, and V.S. Batista, Structural Changes in the Oxygen-Evolving Complex of Photosystem II Induced by the S1 to S2 Transition: A Combined XRD and QM/MM Study. Biochemistry, 2014. 53(44): p. 6860-6862.

111. Sekharan, S., V.L. Mooney, I. Rivalta, M.A. Kazmi, M. Neitz, J. Neitz, T.P. Sakmar, E.C.Y. Yan, and V.S. Batista, Spectral Tuning of Ultraviolet Cone Pigments: An Interhelical Lock Mechanism. J. Am. Chem. Soc., 2013. 135(51): p. 19064-19067.

112. Rivalta, I., G.W. Brudvig, and V.S. Batista, Computational Studies of the Oxygen-Evolving Complex of Photosystem II and Biomimetic Oxomanganese Complexes for Renewable Energy Applications, in Applications of Molecular Modeling to Challenges in Clean Energy. 2013, American Chemical Society: Washington. p. 203-215.

113. Premont-Schwarz, M., D. Xiao, S. Sekharan, V.S. Batista, and E.T.J. Nibbering, Ultrafast OH-Stretching Frequency Shifts of Hydrogen-Bonded 2-Naphthol Photoacid-Base Complexes in Solution. XVIIIth International Conference on Ultrafast Phenomena, 2013. 41: p. 06007.

114. Poojari, C., D. Xiao, V.S. Batista, and B. Strodel, Membrane Permeation Induced by Aggregates of Human Islet Amyloid Polypeptides. Biophys. J., 2013. 105(10): p. 2323-2332.

115. Pal, R., S. Sekharan, and V.S. Batista, Spectral Tuning in Halorhodopsin: The Chloride Pump Photoreceptor. J. Am. Chem. Soc., 2013. 135(26): p. 9624-9627.

116. Pal, R., C.F.A. Negre, L. Vogt, R. Pokhrel, M.Z. Ertem, G.W. Brudvig, and V.S. Batista, S0-State Model of the Oxygen-Evolving Complex of Photosystem II. Biochemistry, 2013. 52(44): p. 7703-7706.

117. Negre, C.F.A., R.L. Milot, L.A. Martini, W.D. Ding, R.H. Crabtree, C.A. Schmuttenmaer, and V.S. Batista, Efficiency of Interfacial Electron Transfer from Zn-Porphyrin Dyes into TiO2 Correlated to the Linker Single Molecule Conductance. J. Phys. Chem. C., 2013. 117(46): p. 24462-24470.

118. Messina, F., M. Premont-Schwarz, O. Braem, D. Xiao, V.S. Batista, E.T.J. Nibbering, and M. Chergui, Ultrafast Solvent-Assisted Electronic Level Crossing in 1-Naphthol. Angew. Chem. Int. Ed., 2013. 52(27): p. 6871-6875.

119. Luca, O.R., S.J. Konezny, E.K. Paulson, F. Habib, K.M. Luthy, M. Murugesu, R.H. Crabtree, and V.S. Batista, Study of an S=1 NiII Pincer Electrocatalyst Precursor for Aqueous Hydrogen Production Based on Paramagnetic H1 NMR. Dalton Trans., 2013. 42(24): p. 8802-8807.

120. Luber, S., K. Adamczyk, E.T.J. Nibbering, and V.S. Batista, Photoinduced Proton Coupled Electron Transfer in 2-(2'-Hydroxyphenyl)-Benzothiazole. J. Phys. Chem. A, 2013. 117(25): p. 5269-5279.

121. Li, X.C., E.M. Sproviero, U. Ryde, V.S. Batista, and G.J. Chen, Theoretical EXAFS Studies of a Model of the Oxygen-Evolving Complex of Photosystem II Obtained With the Quantum Cluster Approach. Int. J. Quantum Chem, 2013. 113(4): p. 474-478.

122. Konezny, S. and V.S. Batista, Computational Modeling of Photocatalytic Cells, in Solar Energy Conversion: Dynamics of Interfacial Electron and Excitation Transfer (2013) The Royal Society of Chemistry, P. Piotrowiak, Editor. 2013. p. 1-36.

123. Grabowski, P.E., A. Markmann, I.V. Morozov, I.A. Valuev, C.A. Fichtl, D.F. Richards, V.S. Batista, F.R. Graziani, and M.S. Murillo, Wave Packet Spreading and Localization in Electron-Nuclear Scattering. Phys. Rev. E, 2013. 87(6): p. 063104.

124. Fu, L., D. Xiao, Z.G. Wang, V.S. Batista, and E.C.Y. Yan, Chiral Sum Frequency Generation for In Situ Probing Proton Exchange in Antiparallel beta-Sheets at Interfaces. J. Am. Chem. Soc., 2013. 135(9): p. 3592-3598.

125. Ertem, M.Z., S.J. Konezny, C.M. Araujo, and V.S. Batista, Functional Role of Pyridinium during Aqueous Electrochemical Reduction of CO2 on Pt(111). J. Phys. Chem. Lett., 2013. 4(5): p. 745-748.

126. Brewster, T.P., S.J. Konezny, S.W. Sheehan, L.A. Martini, C.A. Schmuttenmaer, V.S. Batista, and R.H. Crabtree, Hydroxamate Anchors for Improved Photoconversion in Dye-Sensitized Solar Cells. Inorg. Chem., 2013. 52(11): p. 6752-6764.

127. Blakemore, J.D., M.W. Mara, M.N. Kushner-Lenhoff, N.D. Schley, S.J. Konezny, I. Rivalta, C.F.A. Negre, R.C. Snoeberger, O. Kokhan, J. Huang, A. Stickrath, L.A. Tran, M.L. Parr, L.X. Chen, D.M. Tiede, V.S. Batista, R.H. Crabtree, and G.W. Brudvig, Characterization of an Amorphous Iridium Water-Oxidation Catalyst Electrodeposited from Organometallic Precursors. Inorg. Chem., 2013. 52(4): p. 1860-1871.

128. Amin, M., L. Vogt, S. Vassiliev, I. Rivalta, M.M. Sultan, D. Bruce, G.W. Brudvig, V.S. Batista, and M.R. Gunner, Electrostatic Effects on Proton Coupled Electron Transfer in Oxomanganese Complexes Inspired by the Oxygen-Evolving Complex of Photosystem II. J. Phys. Chem. B, 2013. 117(20): p. 6217-6226.

129. Young, K.J., L.A. Martini, R.L. Milot, R.C. Snoeberger, V.S. Batista, C.A. Schmuttenmaer, R.H. Crabtree, and G.W. Brudvig, Light-Driven Water Oxidation for Solar Fuels. Coord. Chem. Rev., 2012. 256(21-22): p. 2503-2520.

130. Xiao, D., M. Premont-Schwarz, E.T.J. Nibbering, and V.S. Batista, Ultrafast Vibrational Frequency Shifts Induced by Electronic Excitations: Naphthols in Low Dielectric Media. J. Phys. Chem. A, 2012. 116(11): p. 2775-2790.

131. Xiao, D., L. Fu, J. Liu, V.S. Batista, and E.C.Y. Yan, Amphiphilic Adsorption of Human Islet Amyloid Polypeptide Aggregates to Lipid/Aqueous Interfaces. J. Mol. Biol., 2012. 421(4-5): p. 537-547.

132. Snoeberger, R.C., III, K.J. Young, J. Tang, L.J. Allen, R.H. Crabtree, G.W. Brudvig, P. Coppens, S.B. Victor, and J.B. Benedict, Interfacial Electron Transfer into Functionalized Crystalline Polyoxotitanate Nanoclusters. J. Am. Chem. Soc., 2012. 134(21): p. 8911-8917.

133. Sekharan, S., J.N. Wei, and V.S. Batista, The Active Site of Melanopsin: The Biological Clock Photoreceptor. J. Am. Chem. Soc., 2012. 134(48): p. 19536-19539.

134. Saha, R., A. Markmann, and V.S. Batista, Tunneling Through Coulombic Barriers: Quantum Control of Nuclear Fusion. Mol. Phys., 2012. 110(9-10): p. 995-999.

135. Rivalta, I., M.M. Sultan, N.S. Lee, G.A. Manley, J.P. Loria, and V.S. Batista, Allosteric Pathways in Imidazole Glycerol Phosphate Synthase. P. Natl. Acad. Sci. USA, 2012. 109(22): p. E1428-E1436.

136. Rivalta, I., G.W. Brudvig, and V.S. Batista, Oxomanganese Complexes for Natural and Artificial Photosynthesis. Curr. Opin. Chem. Biol., 2012. 16(1-2): p. 11-18.

137. Moore, G.F., S.J. Konezny, H.E. Song, R.L. Milot, J.D. Blakemore, M.L. Lee, V.S. Batista, C.A. Schmuttenmaer, R.H. Crabtree, and G.W. Brudvig, Bioinspired High-Potential Porphyrin Photoanodes. J. Phys. Chem. C., 2012. 116(7): p. 4892-4902.

138. Markmann, A., F. Graziani, and V.S. Batista, Kepler Predictor-Corrector Algorithm: Scattering Dynamics with One-Over-R Singular Potentials. J. Chem. Theor. Comp., 2012. 8(1): p. 24-35.

139. Luca, O.R., S.J. Konezny, J.D. Blakemore, D.M. Colosi, S. Saha, G.W. Brudvig, V.S. Batista, and R.H. Crabtree, A Tridentate Ni Pincer for Aqueous Electrocatalytic Hydrogen Production. New J. Chem., 2012. 36(5): p. 1149-1152.

140. Luca, O.R., J.D. Blakemore, S.J. Konezny, J.M. Praetorius, T.J. Schmeier, G.B. Hunsinger, V.S. Batista, G.W. Brudvig, N. Hazari, and R.H. Crabtree, Organometallic Ni Pincer Complexes for the Electrocatalytic Production of Hydrogen. Inorg. Chem., 2012. 51(16): p. 8704-8709.

141. Konezny, S.J., M.D. Doherty, O.R. Luca, R.H. Crabtree, G.L. Soloveichik, and V.S. Batista, Reduction of Systematic Uncertainty in DFT Redox Potentials of Transition-Metal Complexes. J. Phys. Chem. C., 2012. 116(10): p. 6349-6356.

142. Guard, L.M., J.L. Palma, W.P. Stratton, L.J. Allen, G.W. Brudvig, R.H. Crabtree, V.S. Batista, and N. Hazari, Synthesis and Computational Studies of Mg Complexes Supported by 2,2':6,2''-Terpyridine Ligands. Dalton Trans., 2012. 41(26): p. 8098-8110.

143. Graziani, F.R., V.S. Batista, L.X. Benedict, J.I. Castor, H. Chen, S.N. Chen, C.A. Fichtl, J.N. Glosli, P.E. Grabowski, A.T. Graf, S.P. Hau-Riege, A.U. Hazi, S.A. Khairallah, L. Krauss, A.B. Langdon, R.A. London, A. Markmann, M.S. Murillo, D.F. Richards, H.A. Scott, R. Shepherd, L.G. Stanton, F.H. Streitz, M.P. Surh, J.C. Weisheit, and H.D. Whitley, Large-Scale Molecular Dynamics Simulations

of Dense Plasmas: The Cimarron Project. High Energ. Dens. Phys., 2012. 8(1): p. 105-131.

144. Batista, V.S., R.H. Crabtree, S.J. Konezny, O.R. Luca, and J.M. Praetorius, Oxidative Functionalization of Benzylic C-H Bonds by DDQ. New J. Chem., 2012. 36(5): p. 1141-1144.

145. Araujo, C.M., D.L. Simone, S.J. Konezny, A. Shim, R.H. Crabtree, G.L. Soloveichik, and V.S. Batista, Fuel Selection for a Regenerative Organic Fuel Cell/Flow Battery: Thermodynamic Considerations. Energy Environ. Sci., 2012. 5(11): p. 9534-9542.

146. Araujo, C.M., M.D. Doherty, S.J. Konezny, O.R. Luca, A. Usyatinsky, H. Grade, E. Lobkovsky, G.L. Soloveichik, R.H. Crabtree, and V.S. Batista, Tuning Redox Potentials of Bis(Imino)Pyridine Cobalt Complexes: An Experimental and Theoretical Study Involving Solvent and Ligand Effects. Dalton Trans., 2012. 41(12): p. 3562-3573.

147. Anfuso, C.L., D. Xiao, A.M. Ricks, C.F.A. Negre, V.S. Batista, and T. Lian, Orientation of a Series of CO2 Reduction Catalysts on Single Crystal TiO2 Probed by Phase-Sensitive Vibrational Sum Frequency Generation Spectroscopy (PS-VSFG). J. Phys. Chem. C., 2012. 116(45): p. 24107-24114.

148. Xiao, D., L.A. Martini, R.C. Snoeberger, R.H. Crabtree, and V.S. Batista, Inverse Design and Synthesis of acac-Coumarin Anchors for Robust TiO2 Sensitization. J. Am. Chem. Soc., 2011. 133(23): p. 9014-9022.

149. Watt, E.D., I. Rivalta, S.K. Whittier, V.S. Batista, and J.P. Loria, Reengineering Rate-Limiting, Millisecond Enzyme Motions by Introduction of an Unnatural Amino Acid. Biophys. J., 2011. 101(2): p. 411-420.

150. Saha, R. and V.S. Batista, Tunneling under Coherent Control by Sequences of Unitary Pulses. J. Phys. Chem. B, 2011. 115(18): p. 5234-5242.

151. Rivalta, I., M. Amin, S. Luber, S. Vassiliev, R. Pokhrel, Y. Umena, K. Kawakami, J.R. Shen, N. Kamiya, D. Bruce, G.W. Brudvig, M.R. Gunner, and V.S. Batista, Structural-Functional Role of Chloride in Photosystem II. Biochemistry, 2011. 50(29): p. 6312-6315.

152. Premont-Schwarz, M., D. Xiao, V.S. Batista, and E.T.J. Nibbering, The O-H Stretching Mode of a Prototypical Photoacid as a Local Dielectric Probe. J. Phys. Chem. A, 2011. 115(38): p. 10511-10516.

153. Mohammed, O.F., S. Luber, V.S. Batista, and E.T.J. Nibbering, Ultrafast Branching of Reaction Pathways in 2-(2'-Hydroxyphenyl)benzothiazole in Polar Acetonitrile Solution. J. Phys. Chem. A, 2011. 115(26): p. 7550-7558.

154. Luo, S.J., I. Rivalta, V. Batista, and D.G. Truhlar, 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. J. Phys. Chem. Lett., 2011. 2(20): p. 2629-2633.

155. Luca, O.R., T. Wang, S.J. Konezny, V.S. Batista, and R.H. Crabtree, DDQ as an Electrocatalyst for Amine Dehydrogenation, a Model System for Virtual Hydrogen Storage. New J. Chem., 2011. 35(5): p. 998-999.

156. Luber, S., I. Rivalta, Y. Umena, K. Kawakami, J.R. Shen, N. Kamiya, G.W. Brudvig, and V.S. Batista, S1-State Model of the O2-Evolving Complex of Photosystem II. Biochemistry, 2011. 50(29): p. 6308-6311.

157. Konezny, S.J., D. Talbayev, I. El Baggari, C.A. Schmuttenmaer, and V.S. Batista, AC Conductivity of Nanoporous Metal-Oxide Photoanodes for Solar Energy Conversion. Physical Chemistry of Interfaces and Nanomaterials X, 2011. 8098.

158. Konezny, S.J., C. Richter, R.C. Snoeberger, A.R. Parent, G.W. Brudvig, C.A. Schmuttenmaer, and V.S. Batista, Fluctuation-Induced Tunneling Conductivity in Nanoporous TiO2 Thin Films. J. Phys. Chem. Lett., 2011. 2(15): p. 1931-1936.

159. Buettner, K.M., R.C. Snoeberger, V.S. Batista, and A.M. Valentine, Pharmaceutical Formulation Affects Titanocene Transferrin Interactions. Dalton Trans., 2011. 40(37): p. 9580-9588.

160. Brewster, T.P., W.D. Ding, N.D. Schley, N. Hazari, V.S. Batista, and R.H. Crabtree, Thiocyanate Linkage Isomerism in a Ruthenium Polypyridyl Complex. Inorg. Chem., 2011. 50(23): p. 11938-11946.

161. Batista, V.S., S. Grimme, and M. Reiher, Recent Progress in Theoretical and Computational Chemistry. ChemPhysChem, 2011. 12(17): p. 3043-3044.

162. Anfuso, C.L., R.C. Snoeberger, A.M. Ricks, W.M. Liu, D. Xiao, V.S. Batista, and T. Lian, Covalent Attachment of a Rhenium Bipyridyl CO2 Reduction Catalyst to Rutile TiO2. J. Am. Chem. Soc., 2011. 133(18): p. 6922-6925.

163. Wang, T., G.W. Brudvig, and V.S. Batista, Study of Proton Coupled Electron Transfer in a Biomimetic Dimanganese Water Oxidation Catalyst with Terminal Water Ligands. J. Chem. Theor. Comp., 2010. 6(8): p. 2395-2401.

164. Wang, T., G. Brudvig, and V.S. Batista, Characterization of Proton Coupled Electron Transfer in a Biomimetic Oxomanganese Complex: Evaluation of the DFT B3LYP Level of Theory. J. Chem. Theor. Comp., 2010. 6(3): p. 755-760.

165. Rego, L.G.C., R. da Silva, J.A. Freire, R.C. Snoeberger, and V.S. Batista, Visible Light Sensitization of TiO2 Surfaces with Alq3 Complexes. J. Phys. Chem. C., 2010. 114(2): p. 1317-1325.

166. McNamara, W.R., R.L. Milot, H.E. Song, R.C. Snoeberger, V.S. Batista, C.A. Schmuttenmaer, G.W. Brudvig, and R.H. Crabtree, Water-Stable, Hydroxamate Anchors for Functionalization of TiO2 Surfaces With Ultrafast Interfacial Electron Transfer. Energy Environ. Sci., 2010. 3(7): p. 917-923.

167. Li, G.H., E.M. Sproviero, W.R. McNamara, R.C. Snoeberger, R.H. Crabtree, G.W. Brudvig, and V.S. Batista, Reversible Visible-Light Photooxidation of an Oxomanganese Water-Oxidation Catalyst Covalently Anchored to TiO2 Nanoparticles. J. Phys. Chem. B, 2010. 114(45): p. 14214-14222.

168. Kurland, M.D., M.B. Newcomer, Z. Peterlin, K. Ryan, S. Firestein, and V.S. Batista, Discrimination of Saturated Aldehydes by the Rat I7 Olfactory Receptor. Biochemistry, 2010. 49(30): p. 6302-6304.

169. Jin, S.Y., R.C. Snoeberger, A. Issac, D. Stockwell, V.S. Batista, and T.Q. Lian, Single-Molecule Interfacial Electron Transfer in Donor-Bridge-Nanoparticle Acceptor Complexes. J. Phys. Chem. B, 2010. 114(45): p. 14309-14319.

170. da Silva, R., L.G.C. Rego, J.A. Freire, J. Rodriguez, D. Laria, and V.S. Batista, Study of Redox Species and Oxygen Vacancy Defects at TiO2-Electrolyte Interfaces. J. Phys. Chem. C., 2010. 114(45): p. 19433-19442.

171. Sproviero, E.M., M.B. Newcomer, J.A. Gascon, E.R. Batista, G.W. Brudvig, and V.S. Batista, The MoD-QM/MM Methodology for Structural Refinement of Photosystem II and Other Biological Macromolecules. Photosynth. Res., 2009. 102(2-3): p. 455-470.

172. Rego, L.G.C., L.F. Santos, and V.S. Batista, Coherent Control of Quantum Dynamics with Sequences of Unitary Phase-Kick Pulses. Annu. Rev. Phys. Chem., 2009. 60: p. 293-320.

173. McNamara, W.R., R.C. Snoeberger, G.H. Li, C. Richter, L.J. Allen, R.L. Milot, C.A. Schmuttenmaer, R.H. Crabtree, G.W. Brudvig, and V.S. Batista, Hydroxamate Anchors for Water-Stable Attachment to TiO2 Nanoparticles. Energy Environ. Sci., 2009. 2(11): p. 1173-1175.

174. Li, G.H., E.M. Sproviero, R.C. Snoeberger, N. Iguchi, J.D. Blakemore, R.H. Crabtree, G.W. Brudvig, and V.S. Batista, Deposition of an Oxomanganese Water Oxidation Catalyst on TiO2 Nanoparticles: Computational Modeling, Assembly and Characterization. Energy Environ. Sci., 2009. 2(2): p. 230-238.

175. Li, G.H., C.P. Richter, R.L. Milot, L. Cai, C.A. Schmuttenmaer, R.H. Crabtree, G.W. Brudvig, and V.S. Batista, Synergistic Effect Between Anatase and Rutile TiO2 Nanoparticles in Dye-Sensitized Solar Cells. Dalton Trans., 2009(45): p. 10078-10085.

176. Kim, J., Y.H. Wu, J.L. Bredas, and V.S. Batista, Quantum Dynamics of the Excited-State Intramolecular Proton Transfer in 2-(2'-Hydroxyphenyl)benzothiazole. Isr. J. Chem., 2009. 49(2): p. 187-197.

177. Jakubikova, E., R.C. Snoeberger, V.S. Batista, R.L. Martin, and E.R. Batista, Interfacial Electron Transfer in TiO2 Surfaces Sensitized with Ru(II)-Polypyridine Complexes. J. Phys. Chem. A, 2009. 113(45): p. 12532-12540.

178. Batista, V.S., Energy Flow Under Control. Science, 2009. 326(5950): p. 245-246. 179. Sproviero, E.M., K. Shinopoulos, J.A. Gascon, J.P. McEvoy, G.W. Brudvig, and

V.S. Batista, QM/MM Computational Studies of Substrate Water Binding to the Oxygen Evolving Complex of Photosystem II. Philos. Trans. R. Soc. London, Ser. B, 2008. 363: p. 1149-1156.

180. Sproviero, E.M., J.A. Gascon, J.P. McEvoy, G.W. Brudvig, and V.S. Batista, A Model of the Oxygen Evolving Center of Photosystem II Predicted by Structural

Refinement Based on EXAFS Simulations. J. Am. Chem. Soc., 2008. 130: p. 6728-6730.

181. Sproviero, E.M., J.A. Gascon, J.P. McEvoy, G.W. Brudvig, and V.S. Batista, Computational Insights into the O2-evolving Complex of Photosystem II. Photosynth. Res., 2008. 97: p. 91-114.

182. Sproviero, E.M., J.A. Gascon, J.P. McEvoy, G.W. Brudvig, and V.S. Batista, QM/MM Study of the Catalytic Cycle of Water Splitting in Photosystem II. J. Am. Chem. Soc., 2008. 130: p. 3428-3442.

183. Sproviero, E.M., J.A. Gascon, J.P. McEvoy, G.W. Brudvig, and V.S. Batista, Computational Studies of the O2-Evolving Complex of Photosystem II and Biomimetic Oxomanganese Complexes. Coord. Chem. Rev., 2008. 252: p. 395-415.

184. McNamara, W.R., R.C. Snoeberger, G. Li, J.M. Schleicher, C.W. Cady, M. Poyatos, C.A. Schmuttenmaer, R.H. Crabtree, G.W. Brudvig, and V.S. Batista, Acetylacetonate Anchors for Robust Functionalization of TiO2 Nanoparticles with Mn(II)-Terpyridine Complexes. J. Am. Chem. Soc., 2008. 130(43): p. 14329-14338.

185. Iguchi, N., C.W. Cady, R.C.I. Snoeberger, B.M. Hunter, E.M. Sproviero, C.A. Schmuttenmaer, R.H. Crabtree, G.W. Brudvig, and V.S. Batista, Characterization of Siloxane Adsorbates Covalently Attached to TiO2. Proc. SPIE, 2008. 7034: p. 7034R 1-8.

186. Gascon, J.A., E.M. Sproviero, J.P. McEvoy, G.W. Brudvig, and V.S. Batista, Ligation of the C-terminus of the D1-Polypeptide of Photosystem II to the Oxygen Evolving Complex of Photosystem II, in Photosynthesis, Energy from the Sun, J.F. Allen, et al., Editors. 2008, Springer: New York.

187. Sproviero, E.M., J.A. Gascon, J.P. McEvoy, G.W. Brudvig, and V.S. Batista, Structural Models of the Oxygen-Evolving Complex of Photosystem II. Curr. Opin. Struct. Biol., 2007. 17: p. 173-180.

188. Rego, L.G.C., S.G. Abuabara, and V.S. Batista, Multiple Unitary Pulses for Coherent Control of Tunneling and Decoherence. J. Mod. Opt., 2007. 54: p. 2617-2627.

189. Chen, X. and V.S. Batista, The MP/SOFT Methodology for Simulations of Nonadiabatic Quantum Dynamics: Application to the Photoisomerization of the Retinyl Chromophore in Rhodopsin. Photochem. Photobiol., 2007. 190: p. 274-282.

190. Abuabara, S.G., C.W. Cady, J.B. Baxter, C.A. Schmuttenmaer, R.H. Crabtree, G.W. Brudvig, and V.S. Batista, Ultrafast Photooxidation of a Mn(II)-Terpyridine Complex Attached to TiO2 Nanoparticles. J. Phys. Chem. C., 2007. 111: p. 11982-11990.

191. Wu, Y. and V.S. Batista, Matching-Pursuit Split-Operator Fourier-Transform Simulations of Excited-State Intramolecular Proton Transfer in 2-(2'-Hydroxyphenyl)-Oxazole. J. Chem. Phys., 2006. 124(22).

192. Sproviero, E.M., J.A. Gascon, J.P. McEvoy, G.W. Brudvig, and V.S. Batista, 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. J. Inorg. Biochem., 2006. 100(4): p. 786-800.

193. Sproviero, E.M., J.A. Gascon, J.P. McEvoy, G.W. Brudvig, and V.S. Batista, QM/MM models of the O2-Evolving Complex of Photosystem II. J. Chem. Theor. Comp., 2006. 2(4): p. 1119-1134.

194. Rego, L.G.C., S.G. Abuabara, and V.S. Batista, Coherent-Control of Tunneling Dynamics in Functionalized Semiconductor Nanostructures: A Quantum-Control Scenario Based on Stochastic Unitary Pulses. J. Mod. Opt., 2006. 53: p. 2519-2532.

195. Leung, K., S.B. Rempe, P.A. Schultz, E.M. Sproviero, V.S. Batista, M.E. Chandross, and C.J. Medforth, Density Functional Theory and DFT+U Study of Transition Metal Porphines Adsorbed on Au(111) Surfaces and Effects of Applied Electric Fields. J. Am. Chem. Soc., 2006. 128(11): p. 3659-3668.

196. Gascon, J.A., E.M. Sproviero, and V.S. Batista, Computational Studies of the Primary Phototransduction Event in Visual Rhodopsin. Acc. Chem. Res., 2006. 39(3): p. 184-193.

197. Gascon, J.A., S.S.F. Leung, E.R. Batista, and V.S. Batista, A Self-Consistent Space-Domain Decomposition Method for QM/MM Computations of Protein Electrostatic Potentials. J. Chem. Theor. Comp., 2006. 2(1): p. 175-186.

198. Chen, X. and V.S. Batista, Matching-Pursuit/Split-Operator-Fourier-Transform Simulations of Excited-State Nonadiabatic Quantum Dynamics in Pyrazine. J. Chem. Phys., 2006. 125(12).

199. Abuabara, S.G., J.A. Gascon, S.Y. Leung, and V.S. Batista, Force Field Parameters for Large-Scale Computational Modeling of Sensitized TiO2 Surfaces. Proc. SPIE, 2006. 6325: p. 6325R 1-12.

200. Wu, Y.H., M.F. Herman, and V.S. Batista, Matching-Pursuit/Split-Operator Fourier-Transform Simulations of Nonadiabatic Quantum Dynamics. J. Chem. Phys., 2005. 122(11).

201. Rego, L.G.C., S.G. Abuabara, and V.S. Batista, Coherent Optical Control of Electronic Excitations in Functionalized Semiconductor Nanostructures. Quant. Inform. Comput., 2005. 5(4-5): p. 318-334.

202. Rego, L.G.C., S.G. Abuabara, and V.S. Batista, Model Study of Coherent Quantum Dynamics of Hole States in Functionalized Semiconductor Nanostructures. J. Chem. Phys., 2005. 122(15).

203. McEvoy, J.P., J.A. Gascon, E.M. Sproviero, V.S. Batista, and B. G.W., Computational Structural Model of the Oxygen Evolving Complex in Photosystem II: Complete Ligation by Protein, Water and Chloride, in Photosynthesis: Fundamental Aspects to Global Perspectives, D. Bruce and A. van der Est, Editors. 2005, Allen Press, Inc.: Lawrence, Kansas. p. 278-280.

204. McEvoy, J.P., J.A. Gascon, V.S. Batista, and G.W. Brudvig, The Mechanism of Photosynthetic Water Splitting. Photochem. Photobiol., 2005. 4: p. 940-949.

205. Gascon, J.A., E.M. Sproviero, and V.S. Batista, QM/MM Study of the NMR Spectroscopy of the Retinyl Chromophore in Visual Rhodopsin. J. Chem. Theor. Comp., 2005. 1(4): p. 674-685.

206. Chen, X., Y.H. Wu, and V.S. Batista, Matching-Pursuit/Split-Operator-Fourier-Transform Computations of Thermal Correlation Functions. J. Chem. Phys., 2005. 122(6).

207. Abuabara, S.G., L.G.C. Rego, and V.S. Batista, Influence of Thermal Fluctuations on Interfacial Electron Transfer in Functionalized TiO2 Semiconductors. J. Am. Chem. Soc., 2005. 127(51): p. 18234-18242.

208. Wu, Y.H. and V.S. Batista, Quantum Tunneling Dynamics in Multidimensional Systems: A Matching-Pursuit Description. J. Chem. Phys., 2004. 121(4): p. 1676-1680.

209. Gascon, J.A. and V.S. Batista, QM/MM Study of Energy Storage and Molecular Rearrangements Due to the Primary Event in Vision. Biophys. J., 2004. 87(5): p. 2931-2941.

210. Flores, S.C. and V.S. Batista, Model Study of Coherent-Control of the Femtosecond Primary Event of Vision. J. Phys. Chem. B, 2004. 108(21): p. 6745-6749.

211. Wu, Y.H. and V.S. Batista, Matching-Pursuit for Simulations of Quantum Processes. J. Chem. Phys., 2003. 118(15): p. 6720-6724.

212. Wu, Y.H. and V.S. Batista, On Matching-Pursuit for Simulations of Quantum Processes (vol 118, pg 6720, 2003). J. Chem. Phys., 2003. 119(14): p. 7606-7606.

213. Rego, L.G.C. and V.S. Batista, Quantum Dynamics Simulations of the Interfacial Electron Transfer in Sensitized TiO2 Semiconductors. J. Am. Chem. Soc., 2003. 125: p. 7989-7997.

214. Wu, Y. and V.S. Batista, Semiclassical Molecular Dynamics Simulations of the Excited State Photodissociation Dynamics of H2O in the A 1B1 band. J. Phys. Chem. B, 2002. 106: p. 8271-8277.

215. Burant, J.C. and V.S. Batista, Real Time Path Integrals Using the Herman-Kluk Propagator. J. Chem. Phys., 2002. 116(7): p. 2748-2756.

216. Batista, V.S. and P. Brumer, On Coherent control In the Presence of Intrinsic Decoherence: Proton Transfer in Large Molecular Systems (vol 89, art no 143201, 2002). Phys. Rev. Lett., 2002. 89(24).

217. Guallar, V., V.S. Batista, and W.H. Miller, Semiclassical Molecular Dynamics Simulations of Intramolecular Proton Transfer in Photoexcited 2-(2 '-Hydroxyphenyl)-Oxazole. J. Chem. Phys., 2000. 113(21): p. 9510-9522.

218. Zanni, M.T., V.S. Batista, B.J. Greenblatt, W.H. Miller, and D.M. Neumark, Femtosecond photoelectron spectroscopy of the I2

- Anion: Characterization of the (Ã′2Πg,1/2 Excited State. J. Chem. Phys., 1999. 110(8): p. 3748-3755.

219. Guallar, V., V.S. Batista, and W.H. Miller, Semiclassical Molecular Dynamics Simulations of Excited State Double-Proton Transfer in 7-Azaindole Dimers. J. Chem. Phys., 1999. 110(20): p. 9922-9936.

220. Batista, V.S., M.T. Zanni, B.J. Greenblatt, D.M. Neumark, and W.H. Miller, Femtosecond Photoelectron Spectroscopy of the I2

- Anion: A Semiclassical Molecular Dynamics Simulation Method. J. Chem. Phys., 1999. 110(8): p. 3736-3747.

221. Batista, V.S. and D.F. Coker, On Nonadiabatic Molecular Dynamics Simulations of the Photofragmentation and Geminate Recombination Dynamics in Size-Selected I2

-Arn Cluster Ions (vol 106, pg 7102, 1997). J. Chem. Phys., 1999. 110(13): p. 6583-6584.

222. Batista, V.S. and W.H. Miller, Semiclassical Molecular Dynamics Simulations of Ultrafast Photodissociation Dynamics Associated With the Chappuis Band of Ozone. J. Chem. Phys., 1998. 108(2): p. 498-510.

223. Batista, V.S. and D.F. Coker, Nonadiabatic Molecular Dynamics Simulations of the Photofragmentation and Geminate Recombination Dynamics in Size-Selected I2

-Arn Cluster Ions. J. Chem. Phys., 1997. 106(17): p. 7102-7116.

224. Batista, V.S. and D.F. Coker, Nonadiabatic Molecular Dynamics Simulation of Ultrafast Pump-Probe Experiments on I2 in Solid Rare Gases. J. Chem. Phys., 1997. 106(17): p. 6923-6941.

225. Batista, V.S. and D.F. Coker, Nonadiabatic Molecular Dynamics Simulation of Photodissociation and Geminate Recombination of I2 Liquid Xenon. J. Chem. Phys., 1996. 105(10): p. 4033-4054.

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 real-time propagation. Electronic Relaxation in Sensitized Semiconductors: Computational studies of sensitized semiconductor surfaces by the Batista group focused on TiO2 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 TiO2 semiconductor surfaces. Force Field Parameters: Force field parameters for large-scale computational modeling of sensitized TiO2 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 TiO2-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 TiO2 surfaces sensitized with oxomanganese surfaces by the Batista group predicted visible-light sensitization based on TiO2 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 TiO2 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 TiO2 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 S0→S4 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 TiO2 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.

Presentations (last few years, in reverse chronological, >260 total)

1. Dec 8, 2017: Bunty Plot Meeting - Imperial College London, London, UK. 2. Nov 30-Dec 1, 2017: Phi Beta Kappa Visiting Scholar Visit - University of

Rochester, Rochester, NY, USA. 3. Nov 20-21, 2017: Workshop on Modern Developments in Quantum Chemistry -

Center for Computational Quantum Physics (CCQ) of the Simons Foundation's Flatiron Institute - New York, New York, USA.

4. Nov 13-15, 2017: DOE Photosynthetic Systems Research PI Meeting - Gaithersburg, MD, USA.

5. Nov 7-9, 2017: ACS Southeast Regional Meeting - SERMACS 2017 - Charlotte, NC, USA.

6. Nov 2-3, 2017: Phi Beta Kappa Visiting Scholar Visit - Fairfield University, Fairfield, CT, USA.

7. Oct 27, 2017: Chemistry and Space Forum, University of New Haven, West Haven, CT, USA.

8. Oct 18, 2017: Yale 5th Annual Biophysics & Structural Biology Symposium - West Campus, Yale, New Haven, CT, USA.

9. Oct 12-13, 2017: Phi Beta Kappa Visiting Scholar Visit - SUNY Albany, Albany, USA.

10. July 23, 2017: Department of Chemistry, University of Buenos Aires - Buenos Aires, Argentina.

11. July 16-21, 2017: American Conference on Theoretical Chemistry - ACTC 2017 - Boston, MA, USA.

12. June 27-29, 2017: ACS GLRM Symposium "Photophysics and Photochemistry at Interfaces", Fargo, ND, USA.

13. June 19-20, 2017: ANSER Principal Investigators Workshop - Northwestern University, Evanston, IL, USA.

14. June 11-16, 2017: 9th International Conference on Advanced Vibrational Spectroscopy - Victoria, BC, Canada.

15. June 5-8, 2017: 39th DOE Solar Photochemistry Principal Investigators Meeting, Gaithersburg, Maryland.

16. May 28-June 1, 2017: Symposium on "Quantum Dynamical Phenomena in Chemistry" at the 100th National Meeting of the Canadian Society for Chemistry - Toronto, ON, Canada.

17. May 23-25, 2017: 2017 AFOSR Molecular Dynamics/Theoretical Chemistry Program Review, Philips Technology Institute (PTi) on Kirtland Air Force Base, Albuquerque, NM.

18. May 22, 2017: Green Photonics Using Nanostructured Semiconductors Workshop, University of Michigan, Ann Arbor, MI.

19. May 11, 2017: Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, MD.

20. May 8-11, 2017: DOE Catalysis Scoping Meeting, Leesburg, VA. 21. April 27-28, 2017: 10th Annual ANSER Meeting, Northwestern University,

Evanston, IL. 22. April 2-6, 2017: 253rd ACS National Meeting, San Francisco, CA.

23. Feb 16-17, 2017: 2017 Winter NIH Macromolecular Structure and Function (MFSA) Meeting, San Francisco, CA.

24. Feb 2-3, 2017: Arizona State University Biodesign Institute, Tempe, AZ. 25. Jan 22-27, 2017: 2017 Metals in Biology Gordon Research Conference (Ventura,

CA). 26. Jan 9, 2017: DOE Catalysis Scoping Meeting, Leesburg, VA. 27. Nov 18, 2016: Department of Chemistry, Stony Brook University. 28. Oct 20-21, 2016: Annual Meeting "Energy Storage: Fundamental to Applied" -

SERC 2016 - The Solar Energy Research Center of University of North Carolina at Chapel Hill, NC, USA.

29. Oct 5, 2016: Department of Chemistry, University of Illinois at Urbana-Champaign, IL, USA.

30. Sept 19, 2016: Department of Chemistry and Biochemistry, University of Arkansas, Fayetteville, AR, USA.

31. Aug 28-Sept 2, 2016: Conference "Theory and Applications of Computational Chemistry" - TACC 2016 - University of Washington in Seattle, WA, USA.

32. Aug 21-25, 2016: 252nd ACS National Meeting, Philadelphia, PA. 33. July 17-22, 2016: 2016 Vibrational Spectroscopy Gordon Research Conference,

University of New England (Biddeford, Maine). 34. June 21-25, 2016: Summer School on Fundamental Science Alternative Energy,

Telluride Science Research Center, Telluride, CO. 35. June 13-17, 2016: Excited State Processes in Electronic and Bio Nanomaterials

(ESP 2016), Sante Fe, New Mexico. 36. June 5-8, 2016: DOE Solar Contractors Meeting, Gaithersburg, Maryland. 37. May 24-26, 2016: AFOSR Molecular Dynamics and Theoretical Chemistry

Program Review, Arlington, Virginia. 38. May 13-16, 2016: KI-Net Conference on Mathematical and Computational

Methods in Quantum Chemistry, Yale University. -- Photos. 39. Apr 29-30, 2016: Baker Symposium, Department of Chemistry, Cornell

University, Ithaca, NY. 40. Apr 27, 2016: Department of Chemistry, Rice University. 41. Apr 22, 2016: Department of Chemistry, University of Colorado, Denver. 42. March 13-17, 2016: 251st ACS National Meeting, San Diego, CA. 43. Feb 25-28, 2016: Fusion Conference, Molecules and Materials for Artificial

Photosynthesis, Cancun, Mexico. 44. Jan 26-29, 2016: Exploiting New Advances in Mathematics to Improve

Calculations in Quantum Molecular Dynamics Workshop, Banff International Research Station for Mathematical Innovation and Discovery, Alberta, Canada.

45. Jan 25, 2016: MURI Annual Review Meeting, Chemical Reduction of Carbon Dioxide to Energy-Dense Liquids, UC-San Diego, CA.

46. Dec 15-20, 2015: Pacifichem 2015, Honolulu, Hawaii,USA 47. Nov. 13-14, 2015: 23rd International Conference on Current Trends in

Computational Chemistry, Jackson, Mississippi. 48. Oct 23, 2015: Department of Chemistry, University of Buffalo. 49. Oct 19-21, 2015: NIH Panel, Washington, DC. 50. August 16-20, 2015: 250th ACS National Meeting, Boston, MA.

51. August 6-9, 2015: 2015 Beckman Symposium, Arnold and Mabel Beckman Center of the National Academies of Sciences and Engineering in Irvine, California.

52. July 20-24, 2015: TSRC, Quantum Effects in Condensed Phase Systems, Telluride, CO.

53. March 22-26, 2015: 249th ACS National Meeting, Denver, CO. 54. Feb 19-20, 2015: MURI Annual Review Meeting, Chemical Reduction of Carbon

Dioxide to Energy-Dense Liquids, UC-San Diego, CA. 55. Dec 14, 2014: Workshop on Light-Driven Processes in Bio-Inspired Materials.

BioScience Research Collaborative, Rice University. 56. Dec 1, 2014: Department of Chemistry, University of Puerto Rico, San Juan,

Puerto Rico. 57. Oct 6, 2014: Department of Chemistry, University of Sciences, Philadephia, PA. 58. Oct 1, 2014: Department of Chemistry, University of Washington, Seattle 59. Sept 30, 2014: Department of Chemistry, University of California, Berkeley. 60. Sept 8-12, 2014: 16h International Congress of Photobiology, Universidad de

Cordoba, Cordoba, Argentina. 61. Sept 7, 2014: Energizing photochemistry: Workshop satellite of the 16h

International Congress of Photobiology, Universidad de Cordoba, Cordoba, Argentina.

62. Aug 3-8, 2014: GRC Vibrational Spectroscopy, University of New England, Biddeford, ME.

63. Jul 13-18, 2014: GRC Atomic and Molecular Interactions, Stonehill College, Easton, MA.

64. June 24-28, 2014: TSRC Summer School on Alternative Energy, Telluride, CO. 65. April 15, 2014: University of Zurich, Switzerland. 66. March 16-20, 2014: 247th ACS National Meeting, Dallas, Texas. 67. Feb 6-9, 2014: Molecules and Materials for Artificial Photosynthesis

Conference,Cancun, Mexico. 68. Dec 9, 2013: MURI Meeting, Department of Chemistry, UC San Diego. 69. Nov 28-Dec. 1, 2013: CECAM Workshop on Quantum Dynamics in Molecular

and Nano-Materials: Mechanisms and Functionality, Tel Aviv University, Israel. 70. Nov 7, 2013: Department of Chemistry, Northwestern University. 71. Oct 15, 2013: Department of Chemistry, Wayne State University. 72. Oct 3, 2013: NIH Study Section, Washington DC. 73. Sept 30, 2013: Department of Chemistry, University of South Dakota. 74. Sept 8-12, 2013: Physical Chemistry of Solar Energy Conversion Symposium,

246th (Fall 2013) ACS National Meeting, Indianapolis, Indiana. 75. Aug 16-20, 2013: Summer School on Mathematical and Computational Methods

in Quantum Dynamics at the University of Wisconsin-Madison. 76. July 8-12, 2013: Quantum effects in condensed-phase systems, Telluride. 77. June 24-27, 2013: 6th International Biophysics Symposium, University of

Gothenburg, Sweden. 78. June 17-21, 2013: CECAM workshop on quantum dynamics, Lausanne,

Switzerland.

79. June 11-12, 2013: EERA JP-AMPEA cross linking workshop on Artificial Photosynthesis, Wageningen, the Netherlands.

80. June 2-5, 2013: 35th DOE Solar Photochemistry Research Conference,Annapolis.

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

82. May 13-16, 2013: Center for Scientific Computation and Mathematical Modeling (CSCAMM).

83. May 9-10, 2013: NSF CCI CasTL Site Visit, Laguna Beach, CA. 84. Apr 28-May 3, 2013: Banff workshop on Mathematical Methods in Quantum

Molecular Dynamics, Alberta, Canada. 85. Apr 17-20, 2013: DOE JCAP Site Review Panel. 86. Apr 10, 2013: Greater Boston Area Theochem Lecture Series, MIT. 87. March 22-23, 2013: JPC Strategy Meeting, Chicago. 88. March 4, 2013: Department of Chemistry, University Southern California. 89. Feb 19-21, 2013: NSF COV. 90. Dec 7, 2012: MURI Meeting, Department of Chemistry, UC San Diego. 91. Nov 28, 2012: Department of Chemistry, Bowling Green State University, Ohio. 92. Nov 27, 2012: Department of Chemistry, Michigan State University, MI. 93. Nov 9, 2012: CO2 Workshop, Department of Chemistry, Princeton University. 94. Oct 26, 2012: Department of Chemistry, Georgetown University, Washington

D.C. 95. Oct 22, 2012: ITAMP visit, Harvard. 96. Oct 8-12, 2012: International CECAM-Workshop on Future challenges in CO2-

reduction, Bremen Center for Computational Materials Science - BCCMS University of Bremen.

97. October 3-7, 2012: 2012 Young Researchers Workshop: Kinetic Description of Model Scale phonomena, Department of Mathematics, University of Wisconsin-Madison.

98. Sept 30- Oct 5, 2012: 15th International Conference on Retinal Proteins, Monte Verite in Ascona, Switzerland.

99. Sept 21, 2012: Department of Chemistry, Boston University. 100. Aug 19-23, 2012: ACS National Meeting in Philadelphia, PA. 101. Aug 14-15, 2012: CETM EFRC 3rd Annual All Hands Meeting, GE

Global Research. 102. Aug 5-10, 2012: 2012 Fuel Cells Gordon Research Conference, Bryant

University in Smithfield, RI. 103. Aug 5-10, 2012: 2012 Vibrational Spectroscopy Conference, University

of New England in Biddeford, ME. 104. July 8-13, 2012: 2012 Photosynthesis Gordon Research Conference at

Davidson College in Davidson, North Carolina (USA) 105. July 8-11, 2012: International Conference on Theoretical and High

Performance Computational Chemistry (ICT-HPCC12), Nanjing, China. 106. June 26-29, 2012: Condensed Phase Dynamics Workshop in Telluride. 107. June 3-6, 2012: 34th Solar Photochemistry Program Research Meeting,

The Westin Annapolis, Annapolis, Maryland.

108. May 23-24, 2012: NSF Panel. 109. May 11, 2012: Department of Physics and Astronomy, Stony Brook

University, Stony Brook, NY. 110. March 25-29, 2012: 243rd ACS National Meeting that will be held in San

Diego, California. 111. March 21-23, 2012: NIH Panel. 112. Feb 29, 2012: Department of Chemistry, University of Delaware. 113. Feb 22, 2012: Department of Chemistry, University of Rochester. 114. Feb 21, 2012: EFRC DOE Meeting, Washington, DC. 115. Feb 19-24, 2012: 52nd Sanibel Symposium, University of Florida, St

Simons Island, Georgia. 116. Jan 9-12, 2012: Millerfest, UC Berkeley. 117. Nov 3-6, 2011: Workshop on Photosystem II, Photosynthesis Research

Center of CAS Institute of Botany, Chengdu, China. 118. Nov 4-5, 2011: At the Interface of Natural and Artificial Photosynthesis,

Rensselaer Polytechnic Institute. 119. Oct 27, 2011: Department of Chemistry and Biochemistry, North Dakota

State University. 120. Oct 9-13, 2011: International Conference PCET 2011 'From biology to

catalysis', Loire Valley, France. 121. Sept 23, 2011: Department of Chemistry, North Carolina State University. 122. Aug 28-Sept 2, 2011: ACS Meeting, Denver, CO. 123. Aug 10-11, 2011: EFRC Symposium GE Global Research. 124. July 10-15, 2011: FEMTO10, Fast Processes in Biological Systems,

Madrid, Spain. 125. June 10-16, 2011: Pan American Advaced Studies Institute, Catagena,

Colombia. 126. June 5-8, 2011: 33rd DOE Solar Photochemistry Research Meeting,

Wintergreen Resort, Charlottesville, VA. 127. May 31, June 3, 2011: 3rd Georgian Bay International Conference on

Bioinorganic Chemistry (CanBIC-2011), Parry Sound, Ontario (Canada). 128. May 25-27, 2011: DOE EFRC Summit, Washington, DC. 129. May 23, 2011: Workshop 2011 Users' Brookhaven Natl Lab. 130. May 17-20, 2011: 21st Inter-American Photochemical Society

Conference, Mendoza, Argentina. 131. May 3-6, 2011: XXVII Congreso Argentino de FisicoquÃmica y Quimica

Inorganica, Cordoba, Argentina. 132. April 6-8, 2011: DOE Panel. 133. April 1-3, 2011: 28th Eastern Regional Photosynthesis Conference -

Marine Biological Laboratory, Woods Hole, MA. 134. March 21-25, 2011: APS March Meeting, Dallas, Texas. 135. March 7-11, 2011: Modeling Natural and Artificial Photosynthesis:

Lorentz Center, Leiden University, the Netherlands. 136. Feb 23, 24, 2011: NSF Panel. 137. Feb 17, 2011: University of Maine, Department of Chemistry, MA.

138. Jan 16-21, 2011: 2011 Gordon Research Conference on Renewable Energy: Solar Fuels, Ventura (CA).

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

140. Dec 15-20, 2010: Pacifichem 2010, Honolulu, Hawaii,USA 141. Nov 22, 2010: Western Michigan University, Kalamazoo, Michigan. 142. Nov 7,8, 2010: Imperial College, Department of Chemistry, U.K. 143. Nov 1, 2010: Solar Fuels Symposium, GRC Steinmetz. 144. Oct 25,26, 2010: EuroSolarFuels Review Panel, European Science

Foundation, Strasbourg, France. 145. Oct 21, 2010: Future Directions in CO2 Conversion Chemistry, Princeton

University. 146. Aug 31-Sept 5, 2010: XV International Workshop on Quantum Systems

in Chemistry and Physics, Cambridge, England. 147. Aug 22-26, 2010: 240th ACS National Meeting, Boston, MA. 148. July 19-23, 2010: Telluride Workshop on Condensed Phase Dynamics

Poster 149. June 6-9, 2010: 2010 DOE Solar Photochemistry Research Meeting,

Annapolis, MD. 150. May 12-15, 2010: Quantum Transport and Dynamics in Materials and

Biosystems, Irish CECAM, Dublin. 151. May 6,7, 2010: 3rd Argonne-Northwestern Solar Energy Research

(ANSER) Center Symposium. 152. May 3,4, 2010: European Science Foundation. EuroSolarFuels Review

Panel, Strasbourg, France. 153. April 9, 2010: Department of Chemistry, Pennsylvania State University,

University Park, PA. 154. March 31, 2010: Greater Boston Area Theoretical Chemistry Lecture

Series, MIT Building 56, Room 154 (4:00 PM) Boston, MA. 155. March 21-25, 2010: 239th ACS National Meeting, San Francisco, CA. 156. March 8-11, 2010: Quantum-Classical Modeling of Chemical

Phenomena, University of Maryland, College Park. 157. Feb. 21-23, 2010: 68th Okazaki Conference on New Frontiers in Quantum

Chemical Dynamics, Sophia University, Tokyo, Japan. 158. Feb. 10, 2010: Chemistry Workshop on Electronic NonAdiabatic

Dynamics, Mesilla, NM. 159. Jan. 14, 2010: Department of Chemistry, University of Michigan,

Physical Seminar. 160. Jan. 9-12, 2010: Dipartimento di Chimica, Universita Della Calabria,

Italy. 161. Dec. 4-6, 2009: Computational and Theoretical Biology Symposium, Rice

University. 162. Nov. 9: US-UK CleanTech Partnering Workshop, British Consulate-

General Boston, Cambridge, MA. 163. Nov. 6, 2009: Chemistry Department, Rutgers Newark, NJ.

164. Oct. 30, 2009: 18th Conference on Current Trends in Computational Chemistry, Jackson, Mississippi.

165. Oct. 26, 27: NSF Panel, Washington, D.C. 166. Oct. 21, 2009: ARPA-E Direct Solar Fuels Technologies Workshop,

Virginia. 167. Oct. 14, 2009: Department of Mathematics, University of Maryland,

College Park, MD. 168. Sept. 18-22, 2009: 35 QUITEL Conference, San Andres, Colombia. 169. August 2-6, 2009: SPIE conference "Physical Chemistry of Interfaces and

Nanomaterials", San Diego, CA. 170. August 16-21, 2009: 238th ACS National Meeting & Exposition,

Washington, D.C, USA. 171. July 27-Aug 15, 2009: Global Seminar on Sustainability, Waseda

University, Tokyo, Japan. 172. July 25-30, 2009: 14th International Conference on Biological Inorganic

Chemistry (ICBIC14), Nagoya, Japan. 173. July 19-23, 2009: Telluride Workshop on Nonequilibrium Phenomena,

Nonadiabatic Dynamics and Spectroscopy Telluride, CO. 174. June 22-27, 2009: 13th International Congress of Quantum Chemistry,

Helsinki, Finland. 175. June 7-10, 2009: DOE 2009 Solar Photochemistry Program Meeting,

Westin Annapolis, Annapolis, MD. 176. June 4-7, 2009: German-American Kavli Frontiers of Science

Symposium, Academy'sArnold and Mabel Beckman Center, Irvine, CA. 177. May 26-29, 2009: 2nd Georgian Bay International Conference on

Bioinorganic Chemistry, Parry Sound, ON, Canada. 178. May 11-15, 2009: Department of Mathematics, University of Wisconsin,

Madison. 179. May 5-7, 2009: Lawrence Livermore National Laboratory, Livermore,

CA. 180. May 4, 2009: Yale Science Forum, Graduate Club, New Haven, CT. 181. April 27, 2009: DOE Review Panel. 182. April 17-19, 2009: 26th Eastern Regional Photosynthesis Conference,

Marine Biological Laboratory, Wood Hole, MA 183. Mar. 30- Apr. 3, 2009: Computational Kinetic Transport and Hybrid

Methods, IPAM, UCLA, CA. 184. March 16-20, 2009: APS March Meeting 2009, Pittsburgh, PA 185. February 12, 2009: Department of Chemistry, University of

Pennsylvania, PA. 186. February 4, 2009: Department of Chemistry, Mount Holyoke College,

South Hadley, MA. 187. December 10, 2009: Department of Chemistry, Clark University,

Worcester, MA. 188. November 21, 2008: YINQE seminar, Yale University. 189. November 19, 2008: Quantum Theory Project (QTP) seminar, University

of Florida, Gainesville. FL.

190. November 17-19, 2008: ASU Workshop on Renewable Energy. pictures 191. October 15, 2008: Department of Chemistry, University of Washington,

Seattle, WA. 192. October 11, 2008: UCONN NESS08, University of Connecticut, Storrs,

CT. 193. Sept. 28-Oct. 2, 2008: NSF CIAM Workshop, Guaruja, Brazil. 194. August 17-21, 2008: 236th ACS National Meeting & Exposition,

Philadelphia, Pennsylvania, USA. 195. August 10-14, 2008: SPIE Optics and Photonics, San Diego, CA 196. July 19-24, 2008: Talk (.ppt)American Conference on Theoretical

Chemistry (ACTC) , Evanston, IL. 197. July 7-11, 2008: Telluride Workshop on Condensed Phase Dynamics,

Telluride, CO. 198. July 3-4, 2008: Physical Chemistry Mini-Symposium, Boston

Universtity, Boston, MA. 199. June 17, 2008: NSF - BIRD Foundation, The National Academy of

Sciences Building, Washington, D.C. 200. June 1-4, 2008: DOE Solar Photochemistry Program Meeting,

Washington D.C. 201. April 30, 2008: Department of Chemistry and Biochemistry, University of

Maryland, College Park,MD. 202. April 18-20, 2008: 25th Eastern Regional Photosynthesis Conference,

Woods Hole, MA. 203. April 6-8, 2008: 235th ACS Meeting, New Orleans, LA. 204. March 11, 2008: APS Meeting, New Orleans, LA. 205. March 7, 2008: Department of Chemistry, University of Toronto,

Toronto, ON, Canada. 206. February 21-26, 2008: Optical Properties of Surfaces, Sanibel

Symposium, University of Florida, FL. 207. February 15, 2008: Department of Chemistry, University of Missouri,

Columbia, MI. 208. February 1, 2008: Department of Chemistry, University of Colorado,

Boulder, CO. 209. January 14, 2008: Eilat Proton Meeting, Israel (ppt). 210. January 7, 2008: Winter Workshop on New Challenges for Theory in

Chemical Dynamics, Telluride, CO. 211. November 23, 2007: Department of Physics, University of Florianopolis,

Florianopolis, Brazil. 212. November 9, 2007: Department of Chemistry, Colby College, ME. 213. November 6, 2007: Department of Chemistry & Chemical Biology,

Rensselaer Polytechnic Institute, NY. 214. October 17-18, 2007: Department of Chemistry, Boston University,

Boston, MA. 215. October 5, 2007: Dept of Photochemistry & Molecular Science, Swedish

Consortium for Artificial Photosynthesis, Uppsala, Uppsala, Sweden.

216. October 2, 2007: 2nd PRC workshop on Energy Flow Dynamics in Biomaterial Systems, Paris, France.

217. September 28, 2007: Barcelona Supercomputer Center, Barcelona, Spain. 218. September 26-27, 2007: Dept of Mathematics and Computer Science,

Free University Berlin, Berlin, Germany. 219. September 23, 2007: International Retinal Symposium 2007, Bremen,

Germany. 220. September 19-20, 2007: DOE Computational Research Needs in

Alternative & Renewable Energy, Washington DC. 221. August 19-23, 2007: 234th ACS Meeting, Boston, MA. 222. August 7-10, 2007: CECAM workshop on quantum dynamics in

condensed phase chemical systems, Dublin, Ireland. 223. July 22-27, 2007: 14th International Photosynthesis Congress, Glasgow,

UK. 224. July 17-19, 2007: SEB PS2007 Satellite Meeting, London, UK. 225. May 8, 2007: Boston College, Department of Chemistry, Newton, MA. 226. April 30, 2007: ECCS NSF Workshop, University of Nevada, Reno. 227. April 23, 2007: Royal Society Discussion meeting on Water Splitting by

PSII, UK. 228. April 5, 2007: Temple University, Department of Chemistry,

Philadelphia, PA. 229. March 25, 2007: 233rd ACS Meeting, Chicago, IL. 230. March 19, 2007: Argonne National Lab, Chemistry Division, Argonne,

IL. 231. March 5, 2007: APS March Meeting, Denver, CO. 232. March 2, 2007: Northwestern Universty, Department of Chemistry,

Chicago, IL. 233. February 6, 2007: Georgia Tech, Chemistry, Atlanta, GA. 234. February 5, 2007: Emory University, Department of Chemistry, Atlanta,

GA. 235. January 6, 2007: 37th Winter Colloquium on the Physics of Quantum

Electronics. 236. November 29, 2006: The City University of New York (CUNY), New

York. 237. October 10, 2006: UC Davis, Department of Chemistry, Davis, CA. 238. September 10, 2006: 232nd ACS Meeting, San Francisco, CA. 239. August 18, 2006: The Scripps Research Institute, La Jolla, CA. 240. August 13, 2006: Physical Chemistry of Interfaces and Nanomaterials V,

San Diego, CA 241. August 7, 2006: 2006 Summer School on Computational Materials

Science (MCC-UIUC),Lecture Notes, Solutions to Problems 242. July 2, 2006: GRC on Photosynthesis, Bryant University, RI 243. April 21, 2006: 23rd Eastern Regional Photosynthesis Conference, Woods

Hole, MA 244. March 26, 2006: 231st ACS Meeting, Atlanta, GA

245. January 18, 2006: University of Montreal, Department of Chemistry, Canada.

246. January 2, 2006: 36th Winter Colloquium on the Physics of Quantum Electronics, Snowbird, Utah.

247. December 15, 2005: Pacifichem 2005, Honolulu, Hawaii. 248. September 1, 2005: 230th ACS Meeting, Washington D.C. 249. April 1, 2005: Trinity College, Department of Chemistry, Hartford. 250. June 25, 2005: Quantum Chemistry Applied from H3 to Biocatalysis,

Stockholm, Sweden. 251. June 17, 2005: MMQ 2005 National Meeting, Barcelona, Spain. 252. March 21, 2005: APS March Meeting 2005, Los Angeles, CA. 253. March 16, 2005: 229th ACS Meeting, San Diego, California. 254. Jan 2-6, 2005: 35th Winter Colloquium Physics of Quantum Electronics,

Snowbird, Utah 255. September 27, 2004: University of Wisconsin-Madison 256. September 16-18, 2004: CECAM Workshop on Semiclassical Methods

for the Condensed Phase, Lyon, France 257. August 22-27, 2004: 228th ACS Meeting, Philadelphia, PA 258. July 19-23, 2004: Quantum Information and Coherent Control

Conference, Toronto 259. July 13-17, 2004: CNLS Workshop Quantum and Semiclassical

Molecular Dynamics of Nanostructures, Los Alamos, NM 260. March 28-April 1, 2004: 227th ACS Meeting, Anaheim, CA pic0, pic1,

pic2 261. February 21, 2004 BU, Coherent-Control and QM/MM Study of the

Primary Photochemical Event in Vision 262. February 20, 2004 MIT, Multidimensional Quantum Dynamics: Methods

and Applications