Licenciado en Ciencias Quimicas Exactas y Naturales (FCEyN...
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Victor S. Batista John Randolph Huffman Professor of 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: [email protected] 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 in 1989. In 1991 he moved to the USA 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, Full Professor with tenure in 2008 and John Randolph Huffman Professor of Chemistry since 2019. He was Director of Undergraduate Studies (2008-2010). 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); an Alfred P. the Sloan Fellowship (2005–2006); co-chairmanship of the 2016 Vibrational Spectroscopy Gordon Conference; the 2016 Baker Lectureship at Cornell University; and the 2018 Harrison-MacRae Lectureship at Queen’s University. He has been a Visiting Scholar of Phi Beta Kappa for 2017-2018. He is a member of the American Chemical Society (ACS PHYS Councillor 2018-Present), American Physical Society, and Biophysical Society. He has published more than 280 articles in peer reviewed scientific journals (h=59) including the development and application of semiclassical and quantum dynamics methods for studies of photoinduced reaction dynamics, quantum control of excited state dynamics and mechanistic studies of photo- and electro-catalytic processes. He has developed quantum mechanics/molecular mechanics methods and applications to studies of catalytic processes in natural and artificial photosynthetic systems, including water-splitting in photosystem II and heterogenized catalysts on semiconductor and metallic surfaces. He developed methods for simulations of nonlinear optical spectroscopy (SFG) and inverse design methods for design of photosensitizers, rectifiers and catalysts for CO2 reduction and H2 evolution. He published studies of graph theory for the analysis of allosteric mechanisms in visual photoreceptors, olfactory receptors and catalytic enzymatic complexes, including CRISPR-Cas9 and IGPS.
Transcript of Licenciado en Ciencias Quimicas Exactas y Naturales (FCEyN...
Victor S. Batista John Randolph Huffman Professor of 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: [email protected]
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 in 1989. In 1991 he moved to the USA 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, Full Professor with tenure in 2008 and John Randolph Huffman Professor of Chemistry since 2019. He was Director of Undergraduate Studies (2008-2010).
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); an Alfred P. the Sloan Fellowship (2005–2006); co-chairmanship of the 2016 Vibrational Spectroscopy Gordon Conference; the 2016 Baker Lectureship at Cornell University; and the 2018 Harrison-MacRae Lectureship at Queen’s University. He has been a Visiting Scholar of Phi Beta Kappa for 2017-2018. He is a member of the American Chemical Society (ACS PHYS Councillor 2018-Present), American Physical Society, and Biophysical Society.
He has published more than 280 articles in peer reviewed scientific journals (h=59) including the development and application of semiclassical and quantum dynamics methods for studies of photoinduced reaction dynamics, quantum control of excited state dynamics and mechanistic studies of photo- and electro-catalytic processes. He has developed quantum mechanics/molecular mechanics methods and applications to studies of catalytic processes in natural and artificial photosynthetic systems, including water-splitting in photosystem II and heterogenized catalysts on semiconductor and metallic surfaces. He developed methods for simulations of nonlinear optical spectroscopy (SFG) and inverse design methods for design of photosensitizers, rectifiers and catalysts for CO2 reduction and H2 evolution. He published studies of graph theory for the analysis of allosteric mechanisms in visual photoreceptors, olfactory receptors and catalytic enzymatic complexes, including CRISPR-Cas9 and IGPS.
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 2019-present: John Randolph Huffman Professor of Chemistry, Yale University. April 2011-present: Senior Editor, Journal of Physical Chemistry. July 2008-July 2010: Director of Undergraduate Studies, Yale University July 2008-present: Full Professor, Department of Chemistry, Yale University July 2005-2008: Associate Professor, Department of Chemistry, Yale University. March 2001-July 2005: Assistant Professor, Department 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-Chair of the Vibrational Spectroscopy Gordon Conference 2016 Baker Lecture, Cornell Univeristy 2017-2018 Phi Beta Kappa Visiting Scholar 2018 Harrison-MacRae Lecture, Queen’s University 2018- ACS PHYS Councillor 2019-20 Visiting Fellow, Istituto Di Studi Superiori, - Universita de Bologna 2019- Member EU Academy of Sciences 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: Review panels for NSF, DOE, NIH and ESF (ad hoc member of 25 panels to date). 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 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). Faculty service committees: Graduate Admissions Theory Faculty Search Committee Junior Faculty Mentoring Committees Planning Committee Teaching: CHEM 430/530, Statistical Mechanics and Thermodynamics CHEM 470/570, Quantum Mechanics CHEM 505, Alternative Energy Undergraduate research mentor: Underrepresented minority students enrolled in the STARS program at Yale University. Developer of pedagogical web sites http://ursula.chem.yale.edu/~batista/classes/vaa/index.html http://ursula.chem.yale.edu/~batista/classes/v572/index.html http://ursula.chem.yale.edu/~batista/classes/CHEM505/index.html http://ursula.chem.yale.edu/~batista/classes/vvv/index.html http://ursula.chem.yale.edu/~batista/classes/114/index.html http://ursula.chem.yale.edu/~batista/classes/tutorials/index.html http://wikidchem.org 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. William H. Miller Univ. of California, Berkeley, Chemistry Postdoc Advisor: Prof. Paul Brumer, Univ. of Toronto, Dept. of Chemistry
Graduate Students and Postdoctoral Associates (total number of Ph.D. students supervised = 16; total number of postdoctoral associates
supervised = 31) Abuabara, Sabas, HBK NY LLC, Askerka, Mikhail, University of Toronto; Chen, Xin, Xian Jiantong University; Freeze, Jessica, Yale; Kelly, Harvey, Yale; Chaudhuri, Subhajyoti, Yale; Ding, Wendu, Northwestern University; Kong, Xiangmeng, Yale; Jung, Kenneth, Yale; Matula, Adam, Yale; Newcomer, Michael, The D.E. Shaw Group; Reiss, Krystle, Yale; Rudshteyn, Benjamin, Yale; Snoeberger, Ning-Shiuan, MIT; Snoeberger III, Robert, Google; Wu, Yinghua, Elmagin Capital.
Acharya, Atanu, Yale; Ahmed, Lucky, Yale; Araujo, Carlos, Uppsala University; Ertem, Mehmed, Brookhaven Nat. Lab.; Fernando, Amendra, MIT; Banerjee, Sandipan, Intel; 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, Yale, 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; Psciuk, Brian, Argus; Rego, Luis, Federal University of Santa Cantarina, Brazi; Rivalta, Ivan, Laboratoire de Chimie Ens de Lyon; Sekharan, Sivakumar, CCDC, Rutgers; Sproviero, Eduardo, University of the Sciences; Videla, Pablo, Yale; Vogt, Leslie, NYU; Warnke, Ingolf, Halo Tech Software; Wang, Ting, N/A; Xiao, Dequan, University of New Haven; Yang, Ke, Yale.
Publications (total >297, h=63): https://scholar.google.com/citations?user=0Df3zvEAAAAJ&hl=en
1. Spies, J.A., E.A. Perets, K.J. Fisher, B. Rudshteyn, V.S. Batista, G.W. Brudvig, and C.A. Schmuttenmaer, Collaboration between experiment and theory in solar fuels research. Chem. Soc. Rev., 2019. 48(7): p. 1865-1873.
2. Reiss, K., U. Morzan, A. Grigas, and V. Batista, Water Network Dynamics Next to the Oxygen-Evolving Complex of Photosystem II. Inorganics, 2019. 7(3): p. 39-49.
3. Perets, E.A., P.E. Videla, E.C.Y. Yan, and V.S. Batista, Chiral Inversion of Amino Acids in Antiparallel β-Sheets at Interfaces Probed by Vibrational Sum Frequency Generation Spectroscopy. J. Phys. Chem. B, 2019.
4. Palermo, G., C.G. Ricci, I. Rivalta, V.S. Batista, and J.A. McCammon, An Allosteric Signaling Governs the CRISPR-Cas9 Function. Biophysical Journal, 2019. 116(3): p. 485a.
5. Oliboni, R.S., H. Yan, H. Fan, B. Abraham, J.P. Avenoso, E. Galoppini, V.S. Batista, L. Gundlach, and L.G.C. Rego, Vibronic Effects in the Ultrafast Interfacial Electron Transfer of Perylene-Sensitized TiO2 Surfaces. The Journal of Physical Chemistry C, 2019. 123(20): p. 12599-12607.
6. Martinez, J.F., N.T. La Porte, S. Chaudhuri, A. Sinopoli, Y.J. Bae, M. Sohail, V.S. Batista, and M.R. Wasielewski, Effect of Electronic Coupling on Electron Transfer Rates from Photoexcited Naphthalenediimide Radical Anion to Re (bpy)(CO) 3X. The Journal of Physical Chemistry C, 2019.
7. Lee, S.H., A.J. Matula, G. Hu, J.L. Troiano, C.J. Karpovich, R.H. Crabtree, V.S. Batista, and G.W. Brudvig, Strongly Coupled Phenazine-Porphyrin Dyads: Light-Harvesting Molecular Assemblies with Broad Absorption Coverage. ACS Appl Mater Interfaces, 2019. 11(8): p. 8000-8008.
8. Kaur, D., W. Szejgis, J. Mao, M. Amin, K.M. Reiss, M. Askerka, X. Cai, U. Khaniya, Y. Zhang, G.W. Brudvig, V.S. Batista, and M.R. Gunner, Relative stability of the S2 isomers of the oxygen evolving complex of photosystem II. Photosynth. Res., 2019. doi.org/10.1007/s11120-019-00637-6.
9. Ghosh, I., G. Banerjee, C.J. Kim, K. Reiss, V.S. Batista, R.J. Debus, and G.W. Brudvig, D1-S169A Substitution of Photosystem II Perturbs Water Oxidation. Biochemistry, 2019. 58(10): p. 1379-1387.
10. Gheeraert, A., L. Pacini, V.S. Batista, L. Vuillon, C. Lesieur, and I. Rivalta, Exploring Allosteric Pathways of a V-Type Enzyme with Dynamical Perturbation Networks. J. Phys. Chem. B, 2019. 123(16): p. 3452-3461.
11. Ge, A., B. Rudshteyn, P.E. Videla, C.J. Miller, C.P. Kubiak, V.S. Batista, and T. Lian, Heterogenized Molecular Catalysts: Vibrational Sum-Frequency Spectroscopic, Electrochemical, and Theoretical Investigations. Accounts of chemical research, 2019.
12. Freeze, J.G., H.R. Kelly, and V.S. Batista, Search for Catalysts by Inverse Design: Artificial Intelligence, Mountain Climbers, and Alchemists. Chemical Reviews, 2019. 119(11): p. 6595-6612.
13. Freeze, J.G., H.R. Kelly, and V.S. Batista, Search for Catalysts by Inverse Design: Artificial Intelligence, Mountain Climbers, and Alchemists. Chemical reviews, 2019.
14. Chaudhuri, S., A. Acharya, E.T.J. Nibbering, and V.S. Batista, Regioselective Ultrafast Photoinduced Electron Transfer from Naphthols to Halocarbon Solvents. J. Phys. Chem. Lett., 2019.
15. Chaudhuri, S., A. Acharya, E.T.J. Nibbering, and V.S. Batista, Regioselective Ultrafast Photoinduced Electron Transfer from Naphthols to Halocarbon Solvents. J. Phys. Chem. Lett., 2019. 10(11): p. 2657-2662.
16. Zhao, Y., X. Yan, K.R. Yang, S. Cao, Q. Dong, J.E. Thorne, K.L. Materna, S. Zhu, X. Pan, M. Flytzani-Stephanopoulos, G.W. Brudvig, V.S. Batista, and D. Wang, End-On Bound Iridium Dinuclear Heterogeneous Catalysts on WO3 for Solar Water Oxidation. ACS Central Science, 2018. 4(9): p. 1166-1172.
17. Zhang, R., Y. Pan, L. Ahmed, E. Block, Y. Zhang, V.S. Batista, and H. Zhuang, A Multispecific Investigation of the Metal Effect in Mammalian Odorant Receptors for Sulfur-Containing Compounds. Chem Senses, 2018. 43(5): p. 357-366.
18. Zarrabi, N., C. Agatemor, G.N. Lim, A.J. Matula, B.J. Bayard, V.S. Batista, F. D’Souza, and P.K. Poddutoori, High-Energy Charge-Separated States by Reductive Electron Transfer Followed by Electron Shift in the Tetraphenylethylene–Aluminum(III) Porphyrin–Fullerene Triad. The Journal of Physical Chemistry C, 2018. 123(1): p. 131-143.
19. Wu, Y., B. Rudshteyn, I. Warnke, D. Xiao, and V.S. Batista, Mechanistic study of CO/CO2
20. conversion catalyzed by a biomimetic Ni(II)-iminothiolate complex. International Journal of Quantum Chemistry, 2018. 118(9).
21. Weng, Z., Y. Wu, M. Wang, J. Jiang, K. Yang, S. Huo, X.F. Wang, Q. Ma, G.W. Brudvig, V.S. Batista, Y. Liang, Z. Feng, and H. Wang, Active sites of copper-complex catalytic materials for electrochemical carbon dioxide reduction. Nat Commun, 2018. 9(1): p. 415.
22. Wang, J., K. Reiss, G.W. Brudvig, and V.S. Batista, Reduced Occupancy of the Oxygen-Evolving Complex of Photosystem II Detected in Cryo-Electron Microscopy Maps. Biochemistry, 2018. 57(41): p. 5925-5929.
23. Videla, P.E., A. Markmann, and V.S. Batista, Floquet Study of Quantum Control of the Cis-Trans Photoisomerization of Rhodopsin. J Chem Theory Comput, 2018. 14(3): p. 1198-1205.
24. Vanselous, H., P.E. Videla, V.S. Batista, and P.B. Petersen, Distinct Binding of Rhenium Catalysts on Nanostructured and Single-Crystalline TiO2 Surfaces Revealed by Two-Dimensional Sum Frequency Generation Spectroscopy. The Journal of Physical Chemistry C, 2018. 122(45): p. 26018-26031.
25. Swierk, J.R., N.S. McCool, J.A. Rohr, S. Hedstrom, S.J. Konezny, C.T. Nemes, P. Xu, V.S. Batista, T.E. Mallouk, and C.A. Schmuttenmaer, Ultrafast proton-assisted tunneling through ZrO2 in dye-sensitized SnO2-core/ZrO2-shell films. Chem Commun (Camb), 2018. 54(57): p. 7971-7974.
26. Soley, M.B., A. Markmann, and V.S. Batista, Classical Optimal Control for Energy Minimization Based On Diffeomorphic Modulation under Observable-Response-Preserving Homotopy. J Chem Theory Comput, 2018. 14(6): p. 3351-3362.
27. Rudshteyn, B., K.J. Fisher, H.M.C. Lant, K.R. Yang, B.Q. Mercado, G.W. Brudvig, R.H. Crabtree, and V.S. Batista, Water-Nucleophilic Attack Mechanism for the CuII(pyalk)2 Water-Oxidation Catalyst. ACS Catalysis, 2018. 8(9): p. 7952-7960.
28. Pantouris, G., J. Ho, D. Shah, M.A. Syed, L. Leng, V. Bhandari, R. Bucala, V.S. Batista, J.P. Loria, and E.J. Lolis, Nanosecond Dynamics Regulate the MIF-Induced Activity of CD74. Angewandte Chemie International Edition, 2018. 57(24): p. 7116-7119.
29. Palermo, G., J.S. Chen, C.G. Ricci, I. Rivalta, M. Jinek, V.S. Batista, J.A. Doudna, and J.A. McCammon, Key role of the REC lobe during CRISPR–Cas9 activation by ‘sensing’, ‘regulating’, and ‘locking’ the catalytic HNH domain. Quarterly Reviews of Biophysics, 2018. 51.
30. Negre, C.F.A., U.N. Morzan, H.P. Hendrickson, R. Pal, G.P. Lisi, J.P. Loria, I. Rivalta, J. Ho, and V.S. Batista, Eigenvector centrality for characterization of protein allosteric pathways. Proc Natl Acad Sci U S A, 2018. 115(52): p. E12201-E12208.
31. Matheu, R., A. Ghaderian, L. Francas, P. Chernev, M.Z. Ertem, J. Benet-Buchholz, V.S. Batista, M. Haumann, C. Gimbert-Surinach, X. Sala, and A. Llobet, Behavior of Ru-bda Water-Oxidation Catalysts in Low Oxidation States. Chemistry, 2018. 24(49): p. 12838-12847.
32. Mandal, L., K.R. Yang, M.R. Motapothula, D. Ren, P. Lobaccaro, A. Patra, M. Sherburne, V.S. Batista, B.S. Yeo, J.W. Ager, J. Martin, and T. Venkatesan, Investigating the Role of Copper Oxide in Electrochemical CO2 Reduction in Real Time. ACS Appl Mater Interfaces, 2018. 10(10): p. 8574-8584.
33. Liu, M.T., J. Ho, J.K. Liu, R. Purakait, U.N. Morzan, L. Ahmed, V.S. Batista, H. Matsunami, and K. Ryan, Carbon chain shape selectivity by the mouse olfactory receptor OR-I7. Org Biomol Chem, 2018. 16(14): p. 2541-2548.
34. Li, W., K.R. Yang, X. Yao, Y. He, Q. Dong, G.W. Brudvig, V.S. Batista, and D. Wang, Facet-Dependent Kinetics and Energetics of Hematite for Solar Water Oxidation Reactions. ACS Appl Mater Interfaces, 2018.
35. La Porte, N.T., J.F. Martinez, S. Chaudhuri, S. Hedström, V.S. Batista, and M.R. Wasielewski, Photoexcited Radical Anion Super-Reductants for Solar Fuels Catalysis. Coordination Chemistry Reviews, 2018. 361: p. 98-119.
36. Knecht, K.M., O. Buzovetsky, C. Schneider, D. Thomas, V. Srikanth, L. Kaderali, F. Tofoleanu, K. Reiss, N. Ferreiros, G. Geisslinger, V.S. Batista, X. Ji, J. Cinatl, Jr., O.T. Keppler, and Y. Xiong, The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1. Proc Natl Acad Sci U S A, 2018. 115(43): p. E10022-E10031.
37. Jung, K.A., P.E. Videla, and V.S. Batista, Inclusion of nuclear quantum effects for simulations of nonlinear spectroscopy. J Chem Phys, 2018. 148(24): p. 244105.
38. Jiang, J., A.J. Matula, J.R. Swierk, N. Romano, Y. Wu, V.S. Batista, R.H. Crabtree, J.S. Lindsey, H. Wang, and G.W. Brudvig, Unusual Stability of a Bacteriochlorin Electrocatalyst under Reductive Conditions. A Case Study on CO2 Conversion to CO. ACS Catalysis, 2018. 8(11): p. 10131-10136.
39. He, Y., Z.S. Fishman, K.R. Yang, B. Ortiz, C. Liu, J. Goldsamt, V.S. Batista, and L.D. Pfefferle, Hydrophobic CuO Nanosheets Functionalized with Organic Adsorbates. Journal of the American Chemical Society, 2018. 140(5): p. 1824–1833.
40. Han, N., K.R. Yang, Z. Lu, Y. Li, W. Xu, T. Gao, Z. Cai, Y. Zhang, V.S. Batista, W. Liu, and X. Sun, Nitrogen-Doped Tungsten Carbide Nanoarray as an Efficient Bifunctional Electrocatalyst for Water Splitting in Acid. Nature Communications, 2018. 9(1): p. 924.
41. Ge, A., P.E. Videla, B. Rudshteyn, Q. Liu, V.S. Batista, and T. Lian, Dopant-Dependent SFG Response of Rhenium CO2 Reduction Catalysts Chemisorbed on SrTiO3 (100) Single Crystals. Journal of Physical Chemistry C, 2018.
42. Clark, M.L., A. Ge, P.E. Videla, B. Rudshteyn, C.J. Miller, J. Song, V.S. Batista, T. Lian, and C.P. Kubiak, CO2 Reduction Catalysts on Gold Electrode Surfaces Influenced by Large Electric Fields. J Am Chem Soc, 2018.
43. Christensen, J.A., B.T. Phelan, S. Chaudhuri, A. Acharya, V.S. Batista, and M.R. Wasielewski, Phenothiazine Radical Cation Excited States as Super-oxidants for Energy-Demanding Reactions. J Am Chem Soc, 2018. 140(15): p. 5290-5299.
44. Chang, A.M., B. Rudshteyn, I. Warnke, and V.S. Batista, Inverse Design of a Catalyst for Aqueous CO/CO2 Conversion Informed by the Ni(II)-Iminothiolate Complex. Inorg Chem, 2018. 57(24): p. 15474-15480.
45. Chang, A.M., B. Rudshteyn, and V.S. Batista, Inverse Design for Faster Catalysts. 2018.
46. Chang, A.M., B. Rudshteyn, and V.S. Batista, Inverse Design of Tungsten-Alkylidyne Photoredox Chromophores. 2018.
47. Ahmed, L., Y. Zhang, E. Block, M. Buehl, M.J. Corr, R.A. Cormanich, S. Gundala, H. Matsunami, D. O'Hagan, M. Ozbil, Y. Pan, S. Sekharan, N. Ten, M. Wang, M. Yang, Q. Zhang, R. Zhang, V.S. Batista, and H. Zhuang, Molecular mechanism of activation of human musk receptors OR5AN1 and OR1A1 by (R)-muscone and diverse other musk-smelling compounds. Proc Natl Acad Sci U S A, 2018. 115(17): p. E3950-E3958.
48. Acharya, A., S. Chaudhuri, and V.S. Batista, Can TDDFT Describe Excited Electronic States of Naphthol Photoacids? A Closer Look with EOM-CCSD. Journal of chemical theory and computation, 2018. 14(2): p. 867–876.
49. 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. Journal of Physical Chemistry C, 2017. 121(26): p. 14222–14227.
50. 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 Catalysis, 2017. 7(8): p. 5282-5288.
51. Wang, J., P.E. Videla, and V.S. Batista, Effects of aligned alpha-helix peptide dipoles on experimental electrostatic potentials. Protein Sci, 2017. 26(9): p. 1692-1697.
52. 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.
53. 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.
54. 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 Letters, 2017. 2(2): p. 397-407.
55. 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.
Journal of Physical Chemistry B, 2017. 121(5): p. 1020-1025. 56. 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. Chemical Science, 2017. 8(2): p. 1642-1652.
57. 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 Catalysis, 2017. 7(9): p. 6134-6143.
58. 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. Journal of Physical Chemistry C, 2017. 121(22): p. 11985–11990.
59. Rudshteyn, B., A. Acharya, and V.S. Batista, Is the Supporting Information the Venue for Reproducibility and Transparency? J. Phys. Chem. A, 2017. 121: p. 9680-9681.
60. 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.
61. 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. Inorganic Chemistry, 2017. 56(6): p. 3214-3226.
62. 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 Transactions, 2017. 46(46): p. 16089-16095.
63. 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. Proceedings of the National Academy of Sciences, 2017. 114(14): p. 3578-3583.
64. 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. Proceedings of the National Academy of Sciences, 2017. 114(17): p. E3414-E3423.
65. 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, 2017. 56(1): p. 96-106.
66. 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. Journal of Physical Chemistry C, 2017. 121(27): p. 14484-14497.
67. 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. Journal of
Physical Chemistry C, 2017. 121(41): p. 22690-22699. 68. 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. Chemical Science, 2017. 8(5): p. 3821-3831.
69. Jiang, J., K.L. Materna, S. Hedstrom, K.R. Yang, R.H. Crabtree, V.S. Batista, and G.W. Brudvig, Antimony Complexes for Electrocatalysis: Activity of a Main-Group Element in Proton Reduction. Angew Chem Int Ed Engl, 2017. 56(31): p. 9111-9115.
70. Ho, J., E. Kish, D.D. Mendez-Hernandez, K. WongCarter, S. Pillai, G. Kodis, J. Niklas, O.G. Poluektov, D. Gust, T.A. Moore, A.L. Moore, V.S. Batista, and B. Robert, Triplet-triplet energy transfer in artificial and natural photosynthetic antennas. Proc Natl Acad Sci U S A, 2017. 114(28): p. E5513-E5521.
71. Hedström, S., A.J. Matula, and V.S. Batista, Charge Transport and Rectification in Donor–Acceptor Dyads. Journal of Physical Chemistry C, 2017. 121(35): p. 19053-19062.
72. 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. Journal of the American Chemical Society, 2017. 139(46): p. 16466-16469.
73. 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. Journal of Chemical Physics, 2017. 146(21): p. 215104.
74. Greene, S.M. and V.S. Batista, Tensor-Train Split-Operator Fourier Transform (TT-SOFT) Method: Multidimensional Nonadiabatic Quantum Dynamics. Journal of chemical theory and computation, 2017. 13(9): p. 4034-4042.
75. Goswami, S., A.J. Matula, S.P. Rath, S. Hedstrom, S. Saha, M. Annamalai, D. Sengupta, A. Patra, S. Ghosh, H. Jani, S. Sarkar, M.R. Motapothula, C.A. Nijhuis, J. Martin, S. Goswami, V.S. Batista, and T. Venkatesan, Robust resistive memory devices using solution-processable metal-coordinated azo aromatics. Nat Mater, 2017. 16(12): p. 1216-1224.
76. 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. Journal of Physical Chemistry C, 2017. 121(34): p. 18674-18682.
77. 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. journal of physical chemistry letters, 2017. 9(2): p. 406–412.
78. Garrido-Barros, P., C. Gimbert-Surinach, D. Moonshiram, A. Picon, P. Monge, V.S. Batista, and A. Llobet, Electronic pi-Delocalization Boosts Catalytic Water Oxidation by Cu(II) Molecular Catalysts Heterogenized on Graphene Sheets. J Am Chem Soc, 2017. 139(37): p. 12907-12910.
79. 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.
80. 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. Chemical Physics Letters, 2017. 683: p. 49-56.
81. Chase, H.M., J. Ho, M.A. Upshur, R.J. Thomson, V.S. Batista, and F.M. Geiger, Unanticipated Stickiness of alpha-Pinene. J Phys Chem A, 2017. 121(17): p. 3239-3246.
82. 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. Chemical Physics Letters, 2017. 683: p. 199-204.
83. 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.
84. 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. Accounts of Chemical Research, 2017. 50(1): p. 41-48.
85. Amin, M., M. Askerka, V.S. Batista, G.W. Brudvig, and M.R. Gunner, X-ray Free Electron Laser 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.
86. 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. Journal of the American Chemical Society, 2016. 138(17): p. 5511-5514.
87. 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. Journal of the American Chemical Society, 2016. 138: p. 8076-8079.
88. 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.
89. 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.
90. 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.
91. Ricci, C.G., R.L. Silveira, I. Rivalta, V.S. Batista, and M.S. Skaf, Allosteric Pathways in the PPARγ-RXRα Nuclear Receptor Complex. Scientific reports, 2016. 6: p.
19940. 92. 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. Inorganic chemistry, 2016. 55(4): p. 1623-1632.
93. 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.
94. Mi, Y., W. Liu, K.R. Yang, J. Jiang, Q. Fan, Z. Weng, Y. Zhong, Z. Wu, G.W. Brudvig, and V.S. Batista, Ferrocene-Promoted Long-Cycle Lithium–Sulfur Batteries. Angewandte Chemie, 2016. 128(47): p. 15038-15042.
95. 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. Physical Review B, 2016. 94(11): p. 115432.
96. 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 Catalysis, 2016. 6(8): p. 5371-5377.
97. 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.
98. 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.
99. 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. Journal of the American Chemical Society, 2016. 138(40): p. 13281-13288.
100. 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 Multi-Carbon Compounds. ChemCatChem, 2016. 8: p. 1-6.
101. Kong, X., A. Markmann, and V.S. Batista, Time-Sliced Thawed Gaussian Propagation Method for Simulations of Quantum Dynamics. Journal of Physical Chemistry A, 2016. 120(19): p. 3260-3269.
102. 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.
103. 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 Journal of Chemistry, 2016. 40(9): p. 7373-7378.
104. 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.
105. 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. Journal of Physical Chemistry C, 2016. 120(51): p. 28971-28982.
106. 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. Physical Chemistry Chemical Physics, 2016. 18(28): p. 18678-18682.
107. 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. Journal of Physical Chemistry C, 2016. 120(23): p. 12578-12589.
108. 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. Journal of Physical Chemistry C, 2016. 120(37): p. 20970–20977.
109. 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. Journal of the American Chemical Society, 2016. 138(34): p. 10978-10985.
110. 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. Journal of Physical Chemistry C, 2016. 120(3): p. 1657-1665.
111. 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. Journal of the American Chemical Society, 2016. 138(3): p. 884-892.
112. 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. Chemical Communications, 2016. 52(14): p. 2972-2975.
113. 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. Theoretical Chemistry Accounts, 2016. 135(4): p. 1-10.
114. 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.
115. Bloomfield, A.J., S. Chaudhuri, B.Q. Mercado, V.S. Batista, and R.H. Crabtree, Facile Solvolysis of a Surprisingly Twisted Tertiary Amide. New Journal of Chemistry, 2016. 40(3): p. 1974-1981.
116. 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.
117. 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.
118. Askerka, M., R.J. Maurer, V.S. Batista, and J.C. Tully, Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces. Physical review letters, 2016. 116(21): p. 217601.
119. 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 in Enzymology, 2016. 577: p. 443-481.
120. 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). Journal of the Electrochemical Society, 2015. 162(14): p. H938-H944.
121. 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. International Journal of Biochemistry and Cell Biology, 2015. 64: p. 75-80.
122. 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.
123. van Anders, G., D. Klotsa, A.S. Karas, P.M. Dodd, and S.C. Glotzer, Digital Alchemy for Materials Design: Colloids and Beyond. ACS Nano, 2015. 9(10): p. 9542-9553.
124. Soley, M., A. Markrnann, and V.S. Batista, Steered Quantum Dynamics for Energy Minimization. Journal of Physical Chemistry B, 2015. 119(3): p. 715-727.
125. 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. Journal of the American Chemical Society, 2015. 137: p. 7243−7250.
126. 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 Catalysis, 2015. 5(4): p. 2384-2390.
127. 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. Journal of Physical Chemistry A 2015. 119: p. 4800-4812.
128. 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. Journal of Materials Chemistry A, 2015. 3(7): p. 3868-3879.
129. 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. Journal of the American Chemical Society, 2015. 137(1): p. 307-313.
130. 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. Journal of Physical Chemistry Letters, 2015. 6: p. 2393-2398.
131. 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. Journal of Physical Chemistry A, 2015. 119(8): p. 1292-1302.
132. 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 Catalysis, 2015. 5: p. 3422-3429.
133. 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. Journal of the American Chemical Society, 2015. 137(33): p. 10786-10795.
134. 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. Topics in Catalysis, 2015. 58(1): p. 23-29.
135. 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. Journal of the American Chemical Society, 2015. 137(4): p. 1520-1529.
136. 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. Journal of organic chemistry, 2015. 80(20): p. 9881-9888.
137. 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 Catalysis, 2015. 5(12): p. 7104-7113.
138. 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. Journal of Physical Chemistry Letters, 2015. 6(8): p. 1310-1315.
139. 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: p. 612051.
140. 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 Catalysis, 2015. 5(4): p. 2317-2323.
141. 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. Journal of chemical theory and computation, 2015. 11(12): p. 5888-5896.
142. 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. Journal of Physical Chemistry B, 2015. 120(8): p. 1919-1927.
143. 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. Journal of Physical Chemistry A, 2015. 119(14): p. 3407-3414.
144. 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. Proceedings of the National Academy of Sciences, 2015. 112(21): p. E2766-E2774.
145. Block, E., S. Jang, H. Matsunami, V.S. Batista, and H. Zhuang, Reply to Turin Et Al.: Vibrational Theory of Olfaction Is Implausible. Proceedings of the National Academy of Sciences, 2015. 112(25): p. E3155-E3155.
146. 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.
147. 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. Biophysical Journal, 2014. 107(5): p. L05-L08.
148. 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. Journal of the American Chemical Society, 2014. 136(46): p. 16420-16429.
149. 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. Journal of Physical Chemistry A, 2014. 118(17): p. 3090-3099.
150. 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 Transactions, 2014. 43(2): p. 576-583.
151. 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? Angewandte Chemie International Edition, 2014. 53(1): p. 205-209.
152. 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. Physical Chemistry Chemical Physics, 2014. 16(31): p. 16629-16641.
153. 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. Journal of Chemical Theory and Computation, 2014. 10(11): p. 5125-5135.
154. 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. Proceedings of the National Academy of Sciences, 2014. 111(29): p. 10438-10443.
155. 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. Journal of Catalysis, 2014. 310: p. 37-44.
156. Doherty, M.D., S.J. Konezny, V.S. Batista, and G.L. Soloveichik, Electrochemical Reactions of Pincer Rhodium(I) Complexes. Journal of Organometallic Chemistry, 2014. 762: p. 94-97.
157. Ding, W., C.F.A. Negre, L. Vogt, and V.S. Batista, High-Conductance Conformers in Histograms of Single-Molecule Current-Voltage Characteristics. Journal of Physical Chemistry C, 2014. 118(16): p. 8316-8321.
158. Ding, W., C.F.A. Negre, L. Vogt, and V.S. Batista, Single Molecule Rectification Induced by the Asymmetry of a Single Frontier Orbital. Journal of Chemical Theory and Computation, 2014. 10(8): p. 3393-3400.
159. 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 Transition Metal Catalysts to Metal- Oxide Surfaces. Chemphyschem, 2014. 15(6): p. 1138-1147.
160. 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.
161. 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. Journal of the American Chemical Society, 2013. 135(51): p. 19064-19067.
162. 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.
163. 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.
164. Poojari, C., D. Xiao, V.S. Batista, and B. Strodel, Membrane Permeation Induced by Aggregates of Human Islet Amyloid Polypeptides. Biophysical Journal, 2013. 105(10): p. 2323-2332.
165. Pal, R., S. Sekharan, and V.S. Batista, Spectral Tuning in Halorhodopsin: The Chloride Pump Photoreceptor. Journal of the American Chemical Society, 2013. 135(26): p. 9624-9627.
166. 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.
167. 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. Journal of Physical Chemistry C, 2013. 117(46): p. 24462-24470.
168. 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. Angewandte Chemie International Edition, 2013. 52(27): p. 6871-6875.
169. 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 Transactions, 2013. 42(24): p. 8802-8807.
170. Luber, S., K. Adamczyk, E.T.J. Nibbering, and V.S. Batista, Photoinduced Proton Coupled Electron Transfer in 2-(2'-Hydroxyphenyl)-Benzothiazole. Journal of Physical Chemistry A, 2013. 117(25): p. 5269-5279.
171. 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. International Journal of Quantum Chemistry, 2013. 113(4): p. 474-478.
172. 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.
173. 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. Physical Review E, 2013. 87(6): p. 063104.
174. 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. Journal of the American Chemical Society, 2013. 135(9): p. 3592-3598.
175. 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). Journal of Physical Chemistry Letters, 2013. 4(5): p. 745-748.
176. 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. Inorganic Chemistry, 2013. 52(11): p. 6752-6764.
177. 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. Inorganic Chemistry, 2013. 52(4):
p. 1860-1871. 178. 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. Journal of Physical Chemistry B, 2013. 117(20): p. 6217-6226.
179. 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. Coordination Chemistry Reviews, 2012. 256(21-22): p. 2503-2520.
180. 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. Journal of Physical Chemistry A, 2012. 116(11): p. 2775-2790.
181. 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. Journal of Molecular Biology, 2012. 421(4-5): p. 537-547.
182. 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. Journal of the American Chemical Society, 2012. 134(21): p. 8911-8917.
183. Sekharan, S., J.N. Wei, and V.S. Batista, The Active Site of Melanopsin: The Biological Clock Photoreceptor. Journal of the American Chemical Society, 2012. 134(48): p. 19536-19539.
184. Saha, R., A. Markmann, and V.S. Batista, Tunneling Through Coulombic Barriers: Quantum Control of Nuclear Fusion. Molecular Physics, 2012. 110(9-10): p. 995-999.
185. 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. Proceedings of the National Academy of Sciences, 2012. 109(22): p. E1428-E1436.
186. Rivalta, I., G.W. Brudvig, and V.S. Batista, Oxomanganese Complexes for Natural and Artificial Photosynthesis. Current Opinion in Chemical Biology, 2012. 16(1-2): p. 11-18.
187. 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. Journal of Physical Chemistry C, 2012. 116(7): p. 4892-4902.
188. Markmann, A., F. Graziani, and V.S. Batista, Kepler Predictor-Corrector Algorithm: Scattering Dynamics with One-Over-R Singular Potentials. Journal of Chemical Theory and Computation, 2012. 8(1): p. 24-35.
189. 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 Journal of Chemistry, 2012. 36(5): p. 1149-1152.
190. 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. Inorganic Chemistry, 2012. 51(16): p. 8704-8709.
191. 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. Journal of Physical Chemistry C, 2012. 116(10): p. 6349-6356. 192. 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 Transactions, 2012. 41(26): p. 8098-8110.
193. 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 Energy Density Physics, 2012. 8(1): p. 105-131.
194. 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 Journal of Chemistry, 2012. 36(5): p. 1141-1144.
195. 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 and Environmental Science, 2012. 5(11): p. 9534-9542.
196. 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 Transactions, 2012. 41(12): p. 3562-3573.
197. 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). Journal of Physical Chemistry C, 2012. 116(45): p. 24107-24114.
198. 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. Journal of the American Chemical Society, 2011. 133(23): p. 9014-9022.
199. Xiao, D., L.A. Martini, R.C. Snoeberger III, R.H. Crabtree, and V.S. Batista, Inverse Design and Synthesis of Acac-Coumarin Anchors for Robust TiO2 Sensitization. Journal of the American Chemical Society, 2011. 133(23): p. 9014-9022.
200. 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. Biophysical Journal, 2011. 101(2): p. 411-420.
201. Saha, R. and V.S. Batista, Tunneling under Coherent Control by Sequences of Unitary Pulses. Journal of Physical Chemistry B, 2011. 115(18): p. 5234-5242.
202. 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.
203. 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. Journal of Physical Chemistry A, 2011. 115(38): p. 10511-10516.
204. 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. Journal of Physical Chemistry A, 2011. 115(26): p. 7550-7558.
205. 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. Journal of Physical Chemistry Letters, 2011. 2(20): p. 2629-2633.
206. 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 Journal of Chemistry, 2011. 35(5): p. 998-999.
207. 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.
208. 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.
209. 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. Journal of Physical Chemistry Letters, 2011. 2(15): p. 1931-1936.
210. Buettner, K.M., R.C. Snoeberger, V.S. Batista, and A.M. Valentine, Pharmaceutical Formulation Affects Titanocene Transferrin Interactions. Dalton Transactions, 2011. 40(37): p. 9580-9588.
211. 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. Inorganic Chemistry, 2011. 50(23): p. 11938-11946.
212. Batista, V.S., S. Grimme, and M. Reiher, Recent Progress in Theoretical and Computational Chemistry. Chemphyschem, 2011. 12(17): p. 3043-3044.
213. 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. Journal of the American Chemical Society, 2011. 133(18): p. 6922-6925.
214. 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. Journal of Chemical Theory and Computation, 2010. 6(8): p. 2395-2401.
215. 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. Journal of Chemical Theory and Computation, 2010. 6(3): p. 755-760.
216. 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. Journal of Physical Chemistry C, 2010. 114(2): p. 1317-1325.
217. 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 and Environmental Science, 2010. 3(7): p. 917-923. 218. 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. Journal of Physical Chemistry B, 2010. 114(45): p. 14214-14222.
219. 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.
220. 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. Journal of Physical Chemistry B, 2010. 114(45): p. 14309-14319.
221. 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. Journal of Physical Chemistry C, 2010. 114(45): p. 19433-19442.
222. 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. Photosynthesis Research, 2009. 102(2-3): p. 455-470.
223. Rego, L.G.C., L.F. Santos, and V.S. Batista, Coherent Control of Quantum Dynamics
with Sequences of Unitary Phase-Kick Pulses. Annual Review of Physical Chemistry, 2009. 60: p. 293-320.
224. 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 and Environmental Science, 2009. 2(11): p. 1173-1175.
225. 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 and Environmental Science, 2009. 2(2): p. 230-238.
226. 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 Transactions, 2009(45): p. 10078-10085.
227. 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. Israel Journal of Chemistry, 2009. 49(2): p. 187-197.
228. 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. Journal of Physical Chemistry A, 2009. 113(45): p. 12532-12540.
229. Batista, V.S., Energy Flow Under Control. Science, 2009. 326(5950): p. 245-246. 230. 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. Philosophical Transactions of the Royal Society of London, Series B, 2008. 363: p. 1149-1156.
231. 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. Journal of the American Chemical Society, 2008. 130: p. 6728-6730.
232. 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. Photosynthesis Research, 2008. 97: p. 91-114.
233. 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. Journal of the American Chemical Society, 2008. 130: p. 3428-3442.
234. 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. Coordination Chemistry Reviews, 2008. 252: p. 395-415.
235. 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. Journal of the American Chemical Society, 2008. 130(43): p. 14329-14338.
236. 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.
237. 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.
238. 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. Current Opinion in Structural Biology, 2007. 17: p. 173-180.
239. Rego, L.G.C., S.G. Abuabara, and V.S. Batista, Multiple Unitary Pulses for Coherent Control of Tunneling and Decoherence. Journal of Modern Optics, 2007. 54: p. 2617-2627.
240. 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. Photochemistry and Photobiology, 2007. 190: p. 274-282.
241. 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. Journal of Physical Chemistry C, 2007. 111: p. 11982-11990.
242. Wu, Y. and V.S. Batista, Matching-Pursuit Split-Operator Fourier-Transform Simulations of Excited-State Intramolecular Proton Transfer in 2-(2'-Hydroxyphenyl)-Oxazole. Journal of Chemical Physics, 2006. 124(22).
243. 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. Journal of Inorganic Biochemistry, 2006. 100(4): p. 786-800.
244. 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. Journal of Chemical Theory and Computation, 2006. 2(4): p. 1119-1134.
245. 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. Journal of Modern Optics, 2006. 53: p. 2519-2532.
246. 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. Journal of the American Chemical Society, 2006. 128(11): p. 3659-3668.
247. Gascon, J.A., E.M. Sproviero, and V.S. Batista, Computational Studies of the Primary Phototransduction Event in Visual Rhodopsin. Accounts of Chemical Research, 2006. 39(3): p. 184-193.
248. 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. Journal of Chemical Theory and Computation, 2006. 2(1): p. 175-186.
249. Chen, X. and V.S. Batista, Matching-Pursuit/Split-Operator-Fourier-Transform Simulations of Excited-State Nonadiabatic Quantum Dynamics in Pyrazine. Journal of Chemical Physics, 2006. 125(12).
250. 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.
251. Wu, Y.H., M.F. Herman, and V.S. Batista, Matching-Pursuit/Split-Operator Fourier-Transform Simulations of Nonadiabatic Quantum Dynamics. Journal of Chemical Physics, 2005. 122(11).
252. Rego, L.G.C., S.G. Abuabara, and V.S. Batista, Coherent Optical Control of Electronic Excitations in Functionalized Semiconductor Nanostructures. Quantum Information and Computation, 2005. 5(4-5): p. 318-334.
253. Rego, L.G.C., S.G. Abuabara, and V.S. Batista, Model Study of Coherent Quantum Dynamics of Hole States in Functionalized Semiconductor Nanostructures. Journal of Chemical Physics, 2005. 122(15): p. 154709.
254. 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.
255. McEvoy, J.P., J.A. Gascon, V.S. Batista, and G.W. Brudvig, The Mechanism of Photosynthetic Water Splitting. Photochemistry and Photobiology, 2005. 4: p. 940-949.
256. Gascon, J.A., E.M. Sproviero, and V.S. Batista, QM/MM Study of the NMR Spectroscopy of the Retinyl Chromophore in Visual Rhodopsin. Journal of Chemical Theory and Computation, 2005. 1(4): p. 674-685.
257. Chen, X., Y.H. Wu, and V.S. Batista, Matching-Pursuit/Split-Operator-Fourier-
Transform Computations of Thermal Correlation Functions. Journal of Chemical Physics, 2005. 122(6).
258. Abuabara, S.G., L.G.C. Rego, and V.S. Batista, Influence of Thermal Fluctuations on Interfacial Electron Transfer in Functionalized TiO2 Semiconductors. Journal of the American Chemical Society, 2005. 127(51): p. 18234-18242.
259. Wu, Y.H. and V.S. Batista, Quantum Tunneling Dynamics in Multidimensional Systems: A Matching-Pursuit Description. Journal of Chemical Physics, 2004. 121(4): p. 1676-1680.
260. Gascon, J.A. and V.S. Batista, QM/MM Study of Energy Storage and Molecular Rearrangements Due to the Primary Event in Vision. Biophysical Journal, 2004. 87(5): p. 2931-2941.
261. Flores, S.C. and V.S. Batista, Model Study of Coherent-Control of the Femtosecond Primary Event of Vision. Journal of Physical Chemistry B, 2004. 108(21): p. 6745-6749.
262. Wu, Y.H. and V.S. Batista, Matching-Pursuit for Simulations of Quantum Processes. Journal of Chemical Physics, 2003. 118(15): p. 6720-6724.
263. Wu, Y.H. and V.S. Batista, On Matching-Pursuit for Simulations of Quantum Processes (vol 118, pg 6720, 2003). Journal of Chemical Physics, 2003. 119(14): p. 7606-7606.
264. Wu, Y. and V.S. Batista, Erratum: “Matching-Pursuit for Simulations of Quantum Processes” [J. Chem. Phys. 118, 6720 (2003)]. Journal of Chemical Physics, 2003. 119(14): p. 7606-7606.
265. Rego, L.G.C. and V.S. Batista, Quantum Dynamics Simulations of the Interfacial Electron Transfer in Sensitized TiO2 Semiconductors. Journal of the American Chemical Society, 2003. 125: p. 7989-7997.
266. Batista, V.S. and P. Brumer. Coherent Control: Principles and Semiclassical Implementations. in Quantum Control: Mathematical and Numerical Challenges. 2003.
267. Wu, Y. and V.S. Batista, Semiclassical Molecular Dynamics Simulations of the Excited State Photodissociation Dynamics of H2O in the A 1B1 band. Journal of Physical Chemistry B, 2002. 106: p. 8271-8277.
268. Guallar, V., D.L. Harris, V.S. Batista, and W.H. Miller, Proton-Transfer Dynamics in the Activation of Cytochrome P450eryF. Journal of the American Chemical Society, 2002. 124(7): p. 1430-1437.
269. Burant, J.C. and V.S. Batista, Real Time Path Integrals Using the Herman-Kluk Propagator. Journal of Chemical Physics, 2002. 116(7): p. 2748-2756.
270. Batista, V.S. and P. Brumer, Coherent Control in the Presence of Intrinsic Decoherence: Proton Transfer in Large Molecular Systems. Physical review letters, 2002. 89(14): p. 143201.
271. 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). Physical Review Letters, 2002. 89(24): p. 249903.
272. Batista, V.S. and P. Brumer, A Direct Approach to One Photon Interference Contributions in the Coherent Control of Photodissociation. Journal of Chemical Physics, 2001. 114(23): p. 10321-10331.
273. Batista, V.S. and P. Brumer, Semiclassical Dynamics in the Coherent Control of
Nonadiabatic ICN Photodissociation. Journal of Physical Chemistry A, 2001. 105(12): p. 2591-2598.
274. Guallar, V., V.S. Batista, and W.H. Miller, Semiclassical Molecular Dynamics Simulations of Intramolecular Proton Transfer in Photoexcited 2-(2 '-Hydroxyphenyl)-Oxazole. Journal of Chemical Physics, 2000. 113(21): p. 9510-9522.
275. Coronado, E.A., V.S. Batista, and W.H. Miller, Nonadiabatic Photodissociation Dynamics of ICN in the à Continuum: A Semiclassical Initial Value Representation Study. Journal of Chemical Physics, 2000. 112(13): p. 5566-5575.
276. 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. Journal of Chemical Physics, 1999. 110(8): p. 3748-3755.
277. Guallar, V., V.S. Batista, and W.H. Miller, Semiclassical Molecular Dynamics Simulations of Excited State Double-Proton Transfer in 7-Azaindole Dimers. Journal of Chemical Physics, 1999. 110(20): p. 9922-9936.
278. 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. Journal of Chemical Physics, 1999. 110(8): p. 3736-3747.
279. 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). Journal of Chemical Physics, 1999. 110(13): p. 6583-6584.
280. Batista, V.S. and W.H. Miller, Semiclassical Molecular Dynamics Simulations of Ultrafast Photodissociation Dynamics Associated With the Chappuis Band of Ozone. Journal of Chemical Physics, 1998. 108(2): p. 498-510.
281. 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. Journal of Chemical Physics, 1997. 106(17): p. 7102-7116.
282. Batista, V.S. and D.F. Coker, Nonadiabatic Molecular Dynamics Simulation of Ultrafast Pump-Probe Experiments on I2 in Solid Rare Gases. Journal of Chemical Physics, 1997. 106(17): p. 6923-6941.
283. Batista, V.S. and D.F. Coker, Nonadiabatic Molecular Dynamics Simulation of Photodissociation and Geminate Recombination of I2 Liquid Xenon. Journal of Chemical Physics, 1996. 105(10): p. 4033-4054.
Selected Research Accomplishments
Time-Dependent Methods: The Batista group has developed time-dependent methods for simulations of photoinduced quantum reaction dynamics in polyatomic systems, including algorithms based on time-sliced semiclassical and full quantum-mechanical propagators (e.g., the MP/SOFT method based on coherent state expansions and the TT-SOFT method based on tensor train networks). Applications of these methods have been focused on ultrafast relaxation processes that produce broad and structureless absorption spectra of polyatomic systems, including nonadiabatic interconversion 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 insights into the nature of reaction dynamics as well as 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 time-dependent algorithms to evaluate thermal-equilibrium density matrices, thermal correlation functions, and finite-temperature time-dependent expectation values. The generalized methods exploit 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 metal-oxide surfaces (e.g., TiO2) functionalized with organic and inorganic molecules, including photosensitizers and catalysts for photocatalytic 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. Photoanodes: Computational studies of TiO2 surfaces sensitized with oxomanganese or Ir complexes by the Batista group have been focused on structure/function characterization with emphasis on catalytic mechanisms. The simulations suggested the possibility of visible-light photoactivation of catalysts attached to semiconductor surfaces, initiating a fruitful 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.
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 insights 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.
Past and Upcoming Presentations (last 5 years, in reverse chronological, >314 total)
1. November1,2019:ArizonaStateUniversityDepartmentalLectureSeriesInvitedTalk-Tempe,AZ
2. October27-31,2019:QuEBS2019workshop-Puebla,Mexico3. October13-17,2019:Photocatalysts,PhotoelectrochemicalCells,andSolar
Fuels10InvitedTalkatthe236thElectrochemicalSociety(ECS)Meeting-Atlanta,GA
4. August25-30,2019:PlenaryLectureat45thInternationalConferenceofTheoreticalChemistsofLatinExpression(Chitel/Quitel2019)-Montréal,Québec,Canada
5. July21-26,2019:GRConPhotosynthesis:ArtificialPhotosynthesisandGlobalSolarEnergyConversionStrategiesSession-Newry,ME
6. June23-26,2019:ACSNortheasternRegionalMeetingCatalysisforAdvancingSustainableEnergyKeynoteSpeaker-Saratoga,NY
7. June15-19,2019:TellurideSchoolontheFundamentalScienceofAlternativeEnergy-Telluride,CO
8. June3-5,2019:DOE-BESSolarPhotochemistryPIMeeting-Gaithersburg,MD
9. May27-31,2019:LatestAdvancesInSolarFuelsSymposium-Nice,France10. May21-23,2019:AFOSRMolecularDynamicsandTheoreticalChemistry
Review-WashingtonD.C.11. April21-April27,2019:OberwolfachWorkshop-MathematicalMethods
inQuantumMolecularDynamics-MathematischesForschungsinstitutOberwolfach
12. April5,2019:UniversityofMichigan(electricalEngineeringandComputerScience)
13. March31-April4,2019:257thACSNationalSpringMeeting-Orlando,FL14. February17-22,2019:59thSanibelMeeting-RuedenbergSymposiumSt.
SimonsIsland,GA15. January22-24,2019:EnablingQuantumLeap-Quantumalgorithmsfor
quantumchemistryandmaterialsAlexandria,VA16. January9,2019:TalkatPekingUniversityShenzhenGraduateSchool,
GuangdongSheng,China17. January7,2019:TalkatNanjingUniversity,InternationalConference
CenterNanjingUniversity,NanjingShi,JiangsuSheng,China18. January4-6,2019:MathematicalAnalysisandComputationforQuantum
SystemsPekingUniversity,Beijing,China19. December7,2018:UniversityofWisconsin-Madison,Madison,WI20. November22-24,2018:XVIIMexicanMeetingofTheoreticalChemistry,
Moneterrrey,NuevoLeon,Mexico21. November16,2018:UniversityofMinnesota-Duluth,Duluth,MN22. November2,2018:AirForceResearchLaboratory(AFRL)Discussion23. October30,2018:UniversityofNewHampshireDepartmentalTalk,
Durham,NH,USA.
24. October20-27,2018:Nuevasformasdealmacenamientodeenergiasrenovables:FotosintesisArtificialpresentedbyCentroLatinoamericanodeFormaciónInterdisciplinaria(CELFI)attheUniversityofBuenosAires,BuenosAiresCity,Argentina.
25. October11,2018:LeadingEdgeResearchinComputationalChemistry-SACNAS2018,SanAntonio,TX,USA.
26. September27,2018:ChemistryColloquiaatCornellUniversity-Ithaca,NewYork
27. September21-23,2018:InternationalConferenceonNonadiabaticDynamicsatPekingUniversityShenzhenGraduateSchool,Shenzhen,China
28. September20,2018:Talkat“WorkshoponCoherentEnergyTransferandConversion”inBeijing,China
29. September18-19,2018:LectureatandVisitingNanjingUniversity,Nanjing,China
30. September17,2018:Nanotechnology,RenewableEnergy,andSustainability(NRES)-Xian,ShaanxiSheng,China
31. September5,2018:ChemistryColloqiumLecture-UniversityofNotreDame,NotreDame,Indiana.
32. August 20, 2018: Symposium LightChEC 2018 - University of Zurich, Zurich, Switzerland.
33. August 19-23, 2018: "Fundamental Understandings of Catalysis at Interfaces" Symposium at the 255th ACS National Meeting, Boston, MA, USA..
34. July 22-July 27, 2018: 2018 Gordon Conference on Computational Chemistry - Mount Snow, West Dover, Vermont.
35. July 17-July 21, 2018: 2018 Condensed Phase Dynamics Workshop - Telluride, Colorado.
36. July 11-July 13, 2018: CECAM Workshop: Frontiers and challenges of computing metals for biochemical, medical and technological applications” - Paris, France.
37. June 24-June 27, 2018: Photoinduced processes in Embedded Systems - University of Pisa, Pisa, Italy.
38. June 19-June 21, 2018: NSF KI-Net Mathematical and Numerical Aspects of Quantum Dynamics Workshop - University of Maryland, College Park, Maryland.
39. June 8-June 11, 2018: Molecular Sciences Software Institute Workshop: Modular Software Infrastructure for Excited State Dynamics - University of Buffalo, Buffalo, New York.
40. June 4-7, 2018: 40th DOE Solar Photochemistry Principal Investigators Meeting, Gaithersburg, Maryland.
41. May 22-May 24, 2018: 2018 AFOSR Molecular Dynamics/Theoretical Chemistry Program Review, Philips Technology Institute (PTi) on Kirtland Air Force Base, Albuquerque, NM.
42. Apr 5-Apr 6, 2018: Phi Beta Kappa Visiting Scholar Visit - University of Notre Dame, Notre Dame, IN, USA.
43. Mar 19-Mar 23, 2018: Photosynthesis/Bioenergetics Workshop on Oxygen Evolution and Reduction, Institute of Advanced Studies, Nanyang Technological University, Singapore.
44. Mar 18-Mar 22, 2018: "Computational Catalyst Design for Energy Conversion and Storage" Symposium at the 255th ACS National Meeting, New Orleans, LA, USA.
45. Mar 15-Mar 16, 2018: Phi Beta Kappa Visiting Scholar Visit - Louisiana State University, Baton Rouge, LA, USA.
46. Mar 7, 2018: ANSER Principal Investigators Workshop - Northwestern University, Evanston, IL, USA.
47. Mar 2-Mar 5, 2018: 3rd Molecules and Materials for Artificial Photosynthesis Conference, Cancun, Mexico.
48. Feb 15-Feb 16, 2018: Phi Beta Kappa Visiting Scholar Visit - Auburn University, Auburn, AL, USA.
49. Feb 12-Feb 13, 2018: Phi Beta Kappa Visiting Scholar Visit - University of Alabama, Tuscaloosa, AL, USA.
50. Feb 9, 2018: Harrison / MacRae Lecture Series - Department of Chemistry and Physics - Queen's University, Kingston, ON, Canada.
51. Jan 28-Feb 2, 2018: Renewable Energy: Solar Fuels Gordon Research Conference - Ventura Beach Marriott, Ventura, CA, USA.
52. Jan 24, 2018: Quantum Cafe Seminar on Photosynthesis - Center for Computational Quantum Physics (CCQ) of the Simons Foundation's Flatiron Institute - New York, New York, USA.
53. Jan 13-Jan 15, 2018: Nature Conference: Materials Electrochemistry: Fundamentals and Applications - Southern University of Science and Technology, Shenzhen, China. Dec 8, 2017: Bunty Plot Meeting - Imperial College London, London, UK.
54. Nov 30-Dec 1, 2017: Phi Beta Kappa Visiting Scholar Visit - University of Rochester, Rochester, NY, USA.
55. 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.
56. Nov 13-15, 2017: DOE Photosynthetic Systems Research PI Meeting - Gaithersburg, MD, USA.
57. Nov 7-9, 2017: ACS Southeast Regional Meeting - SERMACS 2017 - Charlotte, NC, USA.
58. Nov 2-3, 2017: Phi Beta Kappa Visiting Scholar Visit - Fairfield University, Fairfield, CT, USA.
59. Oct 27, 2017: Chemistry and Space Forum, University of New Haven, West Haven, CT, USA.
60. Oct 18, 2017: Yale 5th Annual Biophysics & Structural Biology Symposium - West Campus, Yale, New Haven, CT, USA.
61. Oct 12-13, 2017: Phi Beta Kappa Visiting Scholar Visit - SUNY Albany, Albany, USA.
62. July 23, 2017: Department of Chemistry, University of Buenos Aires - Buenos Aires, Argentina.
63. July 16-21, 2017: American Conference on Theoretical Chemistry - ACTC 2017 - Boston, MA, USA.
64. June 27-29, 2017: ACS GLRM Symposium "Photophysics and Photochemistry at Interfaces", Fargo, ND, USA.
65. June 19-20, 2017: ANSER Principal Investigators Workshop - Northwestern University, Evanston, IL, USA.
66. June 11-16, 2017: 9th International Conference on Advanced Vibrational Spectroscopy - Victoria, BC, Canada.
67. June 5-8, 2017: 39th DOE Solar Photochemistry Principal Investigators Meeting, Gaithersburg, Maryland.
68. 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.
69. May 23-25, 2017: 2017 AFOSR Molecular Dynamics/Theoretical Chemistry Program Review, Philips Technology Institute (PTi) on Kirtland Air Force Base, Albuquerque, NM.
70. May 22, 2017: Green Photonics Using Nanostructured Semiconductors Workshop, University of Michigan, Ann Arbor, MI.
71. May 11, 2017: Laboratory of Computational Biology, National Heart, Lung and Blood Institute, National Institutes of Health, Bethesda, MD.
72. May 8-11, 2017: DOE Catalysis Scoping Meeting, Leesburg, VA. 73. April 27-28, 2017: 10th Annual ANSER Meeting, Northwestern University,
Evanston, IL. 74. April 2-6, 2017: 253rd ACS National Meeting, San Francisco, CA. 75. Feb 16-17, 2017: 2017 Winter NIH Macromolecular Structure and Function
(MFSA) Meeting, San Francisco, CA. 76. Feb 2-3, 2017: Arizona State University Biodesign Institute, Tempe, AZ. 77. Jan 22-27, 2017: 2017 Metals in Biology Gordon Research Conference (Ventura,
CA). 78. Jan 9, 2017: DOE Catalysis Scoping Meeting, Leesburg, VA. 79. Nov 18, 2016: Department of Chemistry, Stony Brook University. 80. 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.
81. Oct 5, 2016: Department of Chemistry, University of Illinois at Urbana-Champaign, IL, USA.
82. Sept 19, 2016: Department of Chemistry and Biochemistry, University of Arkansas, Fayetteville, AR, USA.
83. Aug 28-Sept 2, 2016: Conference "Theory and Applications of Computational Chemistry" - TACC 2016 - University of Washington in Seattle, WA, USA.
84. Aug 21-25, 2016: 252nd ACS National Meeting, Philadelphia, PA. 85. July 17-22, 2016: 2016 Vibrational Spectroscopy Gordon Research Conference,
University of New England (Biddeford, Maine). 86. June 21-25, 2016: Summer School on Fundamental Science Alternative Energy,
Telluride Science Research Center, Telluride, CO.
87. June 13-17, 2016: Excited State Processes in Electronic and Bio Nanomaterials (ESP 2016), Sante Fe, New Mexico.
88. June 5-8, 2016: DOE Solar Contractors Meeting, Gaithersburg, Maryland. 89. May 24-26, 2016: AFOSR Molecular Dynamics and Theoretical Chemistry
Program Review, Arlington, Virginia. 90. May 13-16, 2016: KI-Net Conference on Mathematical and Computational
Methods in Quantum Chemistry, Yale University. -- Photos. 91. Apr 29-30, 2016: Baker Symposium, Department of Chemistry, Cornell
University, Ithaca, NY. 92. Apr 27, 2016: Department of Chemistry, Rice University. 93. Apr 22, 2016: Department of Chemistry, University of Colorado, Denver. 94. March 13-17, 2016: 251st ACS National Meeting, San Diego, CA. 95. Feb 25-28, 2016: Fusion Conference, Molecules and Materials for Artificial
Photosynthesis, Cancun, Mexico. 96. 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.
97. Jan 25, 2016: MURI Annual Review Meeting, Chemical Reduction of Carbon Dioxide to Energy-Dense Liquids, UC-San Diego, CA.
98. Dec 15-20, 2015: Pacifichem 2015, Honolulu, Hawaii,USA 99. Nov. 13-14, 2015: 23rd International Conference on Current Trends in
Computational Chemistry, Jackson, Mississippi. 100. Oct 23, 2015: Department of Chemistry, University of Buffalo. 101. Oct 19-21, 2015: NIH Panel, Washington, DC. 102. August 16-20, 2015: 250th ACS National Meeting, Boston, MA. 103. August 6-9, 2015: 2015 Beckman Symposium, Arnold and Mabel
Beckman Center of the National Academies of Sciences and Engineering in Irvine, California.
104. July 20-24, 2015: TSRC, Quantum Effects in Condensed Phase Systems, Telluride, CO.
105. March 22-26, 2015: 249th ACS National Meeting, Denver, CO. 106. Feb 19-20, 2015: MURI Annual Review Meeting, Chemical Reduction of
Carbon Dioxide to Energy-Dense Liquids, UC-San Diego, CA. 107. Dec 14, 2014: Workshop on Light-Driven Processes in Bio-Inspired
Materials. BioScience Research Collaborative, Rice University. 108. Dec 1, 2014: Department of Chemistry, University of Puerto Rico, San
Juan, Puerto Rico. 109. Oct 6, 2014: Department of Chemistry, University of Sciences,
Philadephia, PA. 110. Oct 1, 2014: Department of Chemistry, University of Washington, Seattle 111. Sept 30, 2014: Department of Chemistry, University of California,
Berkeley. 112. Sept 8-12, 2014: 16h International Congress of Photobiology, Universidad
de Cordoba, Cordoba, Argentina.
113. Sept 7, 2014: Energizing photochemistry: Workshop satellite of the 16h International Congress of Photobiology, Universidad de Cordoba, Cordoba, Argentina.
114. Aug 3-8, 2014: GRC Vibrational Spectroscopy, University of New England, Biddeford, ME.
115. Jul 13-18, 2014: GRC Atomic and Molecular Interactions, Stonehill College, Easton, MA.
116. June 24-28, 2014: TSRC Summer School on Alternative Energy, Telluride, CO.
117. April 15, 2014: University of Zurich, Switzerland. 118. March 16-20, 2014: 247th ACS National Meeting, Dallas, Texas. 119. Feb 6-9, 2014: Molecules and Materials for Artificial Photosynthesis
Conference,Cancun, Mexico. 120. Dec 9, 2013: MURI Meeting, Department of Chemistry, UC San Diego. 121. Nov 28-Dec. 1, 2013: CECAM Workshop on Quantum Dynamics in
Molecular and Nano-Materials: Mechanisms and Functionality, Tel Aviv University, Israel.
122. Nov 7, 2013: Department of Chemistry, Northwestern University. 123. Oct 15, 2013: Department of Chemistry, Wayne State University. 124. Oct 3, 2013: NIH Study Section, Washington DC. 125. Sept 30, 2013: Department of Chemistry, University of South Dakota. 126. Sept 8-12, 2013: Physical Chemistry of Solar Energy Conversion
Symposium, 246th (Fall 2013) ACS National Meeting, Indianapolis, Indiana. 127. Aug 16-20, 2013: Summer School on Mathematical and Computational
Methods in Quantum Dynamics at the University of Wisconsin-Madison.
