Victor S. Batista - Publications

Affiliations: 
Chemistry Yale University, New Haven, CT 
Area:
Theoretical Chemistry
Website:
http://ursula.chem.yale.edu/faculty/batista.html

249 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Chang AM, Freeze JG, Batista VS. Hammett neural networks: prediction of frontier orbital energies of tungsten-benzylidyne photoredox complexes. Chemical Science. 10: 6844-6854. PMID 31391907 DOI: 10.1039/c9sc02339a  0.96
2019 Jung KA, Videla PE, Batista VS. Multi-time formulation of Matsubara dynamics. The Journal of Chemical Physics. 151: 034108. PMID 31325942 DOI: 10.1063/1.5110427  0.96
2019 Perets EA, Videla PE, Yan ECY, Batista VS. Chiral Inversion of Amino Acids in Anti-Parallel β-Sheets at Interfaces Probed by Vibrational Sum Frequency Generation Spectroscopy. The Journal of Physical Chemistry. B. PMID 31194546 DOI: 10.1021/acs.jpcb.9b04029  0.96
2019 Freeze JG, Kelly HR, Batista VS. Search for Catalysts by Inverse Design: Artificial Intelligence, Mountain Climbers, and Alchemists. Chemical Reviews. PMID 31059236 DOI: 10.1021/acs.chemrev.8b00759  0.96
2019 Ge A, Rudshteyn B, Videla PE, Miller CJ, Kubiak CP, Batista VS, Lian T. Heterogenized Molecular Catalysts: Vibrational Sum-Frequency Spectroscopic, Electrochemical, and Theoretical Investigations. Accounts of Chemical Research. PMID 31056907 DOI: 10.1021/acs.accounts.9b00001  1
2019 Chaudhuri S, Acharya A, Nibbering ETJ, Batista VS. Regioselective Ultrafast Photoinduced Electron Transfer from Naphthols to Halocarbon Solvents. The Journal of Physical Chemistry Letters. PMID 31051077 DOI: 10.1021/acs.jpclett.9b00410  1
2019 Gheeraert A, Pacini L, Batista VS, Vuillon L, Lesieur C, Rivalta I. Exploring Allosteric Pathways of a V-Type Enzyme with Dynamical Perturbation Networks. The Journal of Physical Chemistry. B. PMID 30943726 DOI: 10.1021/acs.jpcb.9b01294  0.8
2019 Kaur D, Szejgis W, Mao J, Amin M, Reiss KM, Askerka M, Cai X, Khaniya U, Zhang Y, Brudvig GW, Batista VS, Gunner MR. Relative stability of the S isomers of the oxygen evolving complex of photosystem II. Photosynthesis Research. PMID 30941614 DOI: 10.1007/s11120-019-00637-6  1
2019 Spies JA, Perets EA, Fisher KJ, Rudshteyn B, Batista VS, Brudvig GW, Schmuttenmaer CA. Collaboration between experiment and theory in solar fuels research. Chemical Society Reviews. PMID 30869084 DOI: 10.1039/c8cs00819a  1
2019 Ghosh I, Banerjee G, Kim CJ, Reiss K, Batista VS, Debus RJ, Brudvig GW. D1-S169A Substitution of Photosystem II Perturbs Water Oxidation. Biochemistry. PMID 30707571 DOI: 10.1021/acs.biochem.8b01184  1
2019 Lee SH, Matula AJ, Hu G, Troiano J, Karpovich C, Crabtree RH, Batista VS, Brudvig GW. Strongly Coupled Phenazine-Porphyrin Dyads: Light-Harvesting Molecular Assemblies with Broad Absorption Coverage. Acs Applied Materials & Interfaces. PMID 30698407 DOI: 10.1021/acsami.8b20996  1
2018 Palermo G, Chen JS, Ricci CG, Rivalta I, Jinek M, Batista VS, Doudna JA, McCammon JA. Key role of the REC lobe during CRISPR-Cas9 activation by 'sensing', 'regulating', and 'locking' the catalytic HNH domain. Quarterly Reviews of Biophysics. 51: e9. PMID 30912489 DOI: 10.1017/S0033583518000070  0.8
2018 Palermo G, Chen JS, Ricci CG, Rivalta I, Jinek M, Batista VS, Doudna JA, McCammon JA. Key role of the REC lobe during CRISPR-Cas9 activation by 'sensing', 'regulating', and 'locking' the catalytic HNH domain. Quarterly Reviews of Biophysics. 51. PMID 30555184 DOI: 10.1017/S0033583518000070  0.8
2018 Negre CFA, Morzan UN, Hendrickson HP, Pal R, Lisi GP, Loria JP, Rivalta I, Ho J, Batista VS. Eigenvector centrality for characterization of protein allosteric pathways. Proceedings of the National Academy of Sciences of the United States of America. PMID 30530700 DOI: 10.1073/pnas.1810452115  0.88
2018 Chang AM, Rudshteyn B, Warnke I, Batista VS. Inverse Design of a Catalyst for Aqueous CO/CO Conversion Informed by the Ni-Iminothiolate Complex. Inorganic Chemistry. PMID 30481007 DOI: 10.1021/acs.inorgchem.8b02799  1
2018 Clark ML, Ge A, Videla PE, Rudshteyn B, Miller CJ, Song J, Batista VS, Lian T, Kubiak CP. CO2 Reduction Catalysts on Gold Electrode Surfaces Influenced by Large Electric Fields. Journal of the American Chemical Society. PMID 30468391 DOI: 10.1021/jacs.8b09852  1
2018 Knecht KM, Buzovetsky O, Schneider C, Thomas D, Srikanth V, Kaderali L, Tofoleanu F, Reiss K, Ferreirós N, Geisslinger G, Batista VS, Ji X, Cinatl J, Keppler OT, Xiong Y. The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1. Proceedings of the National Academy of Sciences of the United States of America. PMID 30305425 DOI: 10.1073/pnas.1805593115  0.76
2018 Zhao Y, Yan X, Yang KR, Cao S, Dong Q, Thorne JE, Materna KL, Zhu S, Pan X, Flytzani-Stephanopoulos M, Brudvig GW, Batista VS, Wang D. End-On Bound Iridium Dinuclear Heterogeneous Catalysts on WO for Solar Water Oxidation. Acs Central Science. 4: 1166-1172. PMID 30276249 DOI: 10.1021/acscentsci.8b00335  1
2018 Wang J, Reiss K, Brudvig GW, Batista VS. Reduced occupancy of the oxygen-evolving complex of photosystem II detected in cryo-electron microscopy maps. Biochemistry. PMID 30260634 DOI: 10.1021/acs.biochem.8b00609  1
2018 Swierk JR, McCool NS, Röhr JA, Hedström S, Konezny SJ, Nemes CT, Xu P, Batista VS, Mallouk TE, Schmuttenmaer CA. Ultrafast proton-assisted tunneling through ZrO in dye-sensitized SnO-core/ZrO-shell films. Chemical Communications (Cambridge, England). PMID 29961797 DOI: 10.1039/c8cc04189j  0.96
2018 Jung KA, Videla PE, Batista VS. Inclusion of nuclear quantum effects for simulations of nonlinear spectroscopy. The Journal of Chemical Physics. 148: 244105. PMID 29960352 DOI: 10.1063/1.5036768  0.96
2018 Li W, Yang KR, Yao X, He Y, Dong Q, Brudvig GW, Batista VS, Wang D. Facet-Dependent Kinetics and Energetics of Hematite for Solar Water Oxidation Reactions. Acs Applied Materials & Interfaces. PMID 29792412 DOI: 10.1021/acsami.8b05190  1
2018 Soley MB, Markmann A, Batista VS. Classical Optimal Control for Energy Minimization Based On Diffeomorphic Modulation Under Observable-Response-Preserving Homotopy. Journal of Chemical Theory and Computation. PMID 29677446 DOI: 10.1021/acs.jctc.8b00124  0.52
2018 Pantouris G, Ho J, Shah D, Syed MA, Leng L, Bhandari V, Bucala R, Batista VS, Loria JP, Lolis E. Nanosecond Dynamics Regulate the MIF-Induced Activity of CD74. Angewandte Chemie (International Ed. in English). PMID 29669180 DOI: 10.1002/anie.201803191  0.88
2018 Zhang R, Pan Y, Ahmed L, Block E, Zhang Y, Batista VS, Zhuang H. A Multispecific Investigation of the Metal Effect in Mammalian Odorant Receptors for Sulfur-containing Compounds. Chemical Senses. PMID 29659735 DOI: 10.1093/chemse/bjy022  0.8
2018 Ahmed L, Zhang Y, Block E, Buehl M, Corr MJ, Cormanich RA, Gundala S, Matsunami H, O'Hagan D, Ozbil M, Pan Y, Sekharan S, Ten N, Wang M, Yang M, ... ... Batista VS, et al. Molecular mechanism of activation of human musk receptors OR5AN1 and OR1A1 by ()-muscone and diverse other musk-smelling compounds. Proceedings of the National Academy of Sciences of the United States of America. PMID 29632183 DOI: 10.1073/pnas.1713026115  0.88
2018 Christensen JA, Phelan BT, Chaudhuri S, Acharya A, Batista VS, Wasielewski MR. Phenothiazine Radical Cation Excited States as Super-oxidants for Energy Demanding Reactions. Journal of the American Chemical Society. PMID 29589754 DOI: 10.1021/jacs.8b01778  1
2018 Liu MT, Ho J, Liu JK, Purakait R, Morzan UN, Ahmed L, Batista VS, Matsunami H, Ryan K. Carbon chain shape selectivity by the mouse olfactory receptor OR-I7. Organic & Biomolecular Chemistry. PMID 29569669 DOI: 10.1039/C8OB00205C  0.88
2018 Zhao Y, Yang KR, Wang Z, Yan X, Cao S, Ye Y, Dong Q, Zhang X, Thorne JE, Jin L, Materna KL, Trimpalis A, Bai H, Fakra SC, Zhong X, ... ... Batista VS, et al. Stable iridium dinuclear heterogeneous catalysts supported on metal-oxide substrate for solar water oxidation. Proceedings of the National Academy of Sciences of the United States of America. PMID 29507243 DOI: 10.1073/pnas.1722137115  1
2018 Han N, Yang KR, Lu Z, Li Y, Xu W, Gao T, Cai Z, Zhang Y, Batista VS, Liu W, Sun X. Nitrogen-doped tungsten carbide nanoarray as an efficient bifunctional electrocatalyst for water splitting in acid. Nature Communications. 9: 924. PMID 29500361 DOI: 10.1038/s41467-018-03429-z  0.92
2018 Mandal L, Yang KR, Motapothula MR, Ren D, Lobaccaro P, Patra A, Sherburne M, Batista VS, Yeo BS, Ager JW, Martin J, Venkatesan T. Investigating the Role of Copper Oxide in Electrochemical CO2 Reduction in Real Time. Acs Applied Materials & Interfaces. PMID 29437377 DOI: 10.1021/acsami.7b15418  0.92
2018 Videla PE, Markmann A, Batista VS. Floquet study of quantum control of the cis-trans photoisomerization of rhodopsin. Journal of Chemical Theory and Computation. PMID 29425032 DOI: 10.1021/acs.jctc.7b01217  0.96
2018 Weng Z, Wu Y, Wang M, Jiang J, Yang K, Huo S, Wang XF, Ma Q, Brudvig GW, Batista VS, Liang Y, Feng Z, Wang H. Active sites of copper-complex catalytic materials for electrochemical carbon dioxide reduction. Nature Communications. 9: 415. PMID 29379087 DOI: 10.1038/s41467-018-02819-7  1
2018 Acharya A, Chaudhuri S, Batista VS. Can TDDFT Describe Excited Electronic States of Naphthol Photoacids? A Closer Look with EOM-CCSD. Journal of Chemical Theory and Computation. PMID 29298059 DOI: 10.1021/acs.jctc.7b01101  1
2018 He Y, Fishman ZS, Yang KR, Ortiz B, Liu C, Goldsamt J, Batista VS, Pfefferle LD. Hydrophobic CuO Nanosheets Functionalized with Organic Adsorbates. Journal of the American Chemical Society. PMID 29298055 DOI: 10.1021/jacs.7b11654  0.92
2017 Rudshteyn B, Acharya A, Batista VS. Is the Supporting Information the Venue for Reproducibility and Transparency? The Journal of Physical Chemistry. B. 121: 11425-11426. PMID 29281888 DOI: 10.1021/acs.jpcb.7b11664  1
2017 Rudshteyn B, Acharya A, Batista VS. Is the Supporting Information the Venue for Reproducibility and Transparency? The Journal of Physical Chemistry. A. 121: 9680-9681. PMID 29281886 DOI: 10.1021/acs.jpca.7b11663  1
2017 Goswami S, Matula AJ, Rath SP, Hedström S, Saha S, Annamalai M, Sengupta D, Patra A, Ghosh S, Jani H, Sarkar S, Motapothula MR, Nijhuis CA, Martin J, Goswami S, ... Batista VS, et al. Corrigendum: Robust resistive memory devices using solution-processable metal-coordinated azo aromatics. Nature Materials. 17: 103. PMID 29255223 DOI: 10.1038/nmat5059  0.92
2017 Ge A, Rudshteyn B, Zhu J, Maurer RJ, Batista VS, Lian T. Electron-Hole-Pair-Induced Vibrational Energy Relaxation of Rhenium Catalysts on Gold Surfaces. The Journal of Physical Chemistry Letters. PMID 29227669 DOI: 10.1021/acs.jpclett.7b02885  1
2017 Mandal M, Askerka M, Banerjee G, Amin M, Brudvig GW, Batista VS, Gunner MR. Characterization of ammonia binding to the second coordination shell of the oxygen-evolving complex of photosystem II. Dalton Transactions (Cambridge, England : 2003). PMID 29120469 DOI: 10.1039/c7dt03901h  1
2017 Chaudhuri S, Hedström S, Méndez-Hernández DD, Hendrickson HP, Jung KA, Ho J, Batista VS. Electron Transfer Assisted by Vibronic Coupling from Multiple Modes. Journal of Chemical Theory and Computation. PMID 29095611 DOI: 10.1021/acs.jctc.7b00513  1
2017 Hedström S, Chaudhuri S, La Porte N, Rudshteyn B, Martinez JF, Wasielewski MR, Batista VS. Thousandfold Enhancement of Photoreduction Lifetime in Re(bpy)(CO)3 via Spin-dependent Electron Transfer from a Perylene-diimide Radical Anion Donor. Journal of the American Chemical Society. PMID 29083146 DOI: 10.1021/jacs.7b09438  1
2017 Goswami S, Matula AJ, Rath SP, Hedström S, Saha S, Annamalai M, Sengupta D, Patra A, Ghosh S, Jani H, Sarkar S, Motapothula MR, Nijhuis CA, Martin J, Goswami S, ... Batista VS, et al. Robust resistive memory devices using solution-processable metal-coordinated azo aromatics. Nature Materials. PMID 29058729 DOI: 10.1038/nmat5009  0.92
2017 Wang J, Askerka M, Brudvig GW, Batista VS. Crystallographic Data Support the Carousel Mechanism of Water Supply to the Oxygen-Evolving Complex of Photosystem II. Acs Energy Letters. 2: 2299-2306. PMID 29057331 DOI: 10.1021/acsenergylett.7b00750  1
2017 Wang J, Brudvig GW, Batista VS, Moore PB. On the relationship between cumulative correlation coefficients and the quality of crystallographic data sets. Protein Science : a Publication of the Protein Society. PMID 28960580 DOI: 10.1002/pro.3314  1
2017 Askerka M, Maurer RJ, Batista VS, Tully JC. Erratum: Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces [Phys. Rev. Lett. 116, 217601 (2016)]. Physical Review Letters. 119: 069901. PMID 28949608 DOI: 10.1103/PhysRevLett.119.069901  1
2017 Amin M, Askerka M, Batista VS, Brudvig GW, Gunner MR. XFEL Radiation Damage Through the S-State Cycle of the Oxygen-Evolving Complex of Photosystem II. The Journal of Physical Chemistry. B. PMID 28915048 DOI: 10.1021/acs.jpcb.7b08371  1
2017 Fishman ZS, He Y, Yang KR, Lounsbury AW, Zhu J, Tran TM, Zimmerman JB, Batista VS, Pfefferle LD. Hard templating ultrathin polycrystalline hematite nanosheets: effect of nano-dimension on CO2 to CO conversion via the reverse water-gas shift reaction. Nanoscale. PMID 28832044 DOI: 10.1039/c7nr03522e  0.92
2017 Palermo G, G Ricci C, Fernando A, Basak R, Jinek M, Rivalta I, Batista VS, McCammon JA. PAM-induced allostery activates CRISPR-Cas9. Journal of the American Chemical Society. PMID 28764328 DOI: 10.1021/jacs.7b05313  0.8
2017 Ho J, Kish E, Méndez-Hernández DD, WongCarter K, Pillai S, Kodis G, Niklas J, Poluektov OG, Gust D, Moore TA, Moore AL, Batista VS, Robert B. Triplet-triplet energy transfer in artificial and natural photosynthetic antennas. Proceedings of the National Academy of Sciences of the United States of America. PMID 28652359 DOI: 10.1073/pnas.1614857114  0.88
2017 Jiang J, Materna K, Hedström S, Yang K, Crabtree R, Batista V, Brudvig G. Molecular Antimony Complexes for Electrocatalysis: Activity of a Main Group Element in Proton Reduction. Angewandte Chemie (International Ed. in English). PMID 28628943 DOI: 10.1002/anie.201704700  0.92
2017 Guo Y, Hendrickson HP, Videla PE, Chen YN, Ho J, Sekharan S, Batista VS, Tully JC, Yan ECY. Probing the remarkable thermal kinetics of visual rhodopsin with E181Q and S186A mutants. The Journal of Chemical Physics. 146: 215104. PMID 28595408 DOI: 10.1063/1.4984818  0.96
2017 La Porte NT, Martinez JF, Hedström S, Rudshteyn B, Phelan BT, Mauck CM, Young RM, Batista VS, Wasielewski MR. Photoinduced electron transfer from rylenediimide radical anions and dianions to Re(bpy)(CO)3 using red and near-infrared light. Chemical Science. 8: 3821-3831. PMID 28580115 DOI: 10.1039/c6sc05103k  1
2017 Wang J, Videla PE, Batista VS. Effects of aligned α-helix peptide dipoles on experimental electrostatic potentials. Protein Science : a Publication of the Protein Society. PMID 28556371 DOI: 10.1002/pro.3204  0.96
2017 Block E, Batista VS, Matsunami H, Zhuang H, Ahmed L. The role of metals in mammalian olfaction of low molecular weight organosulfur compounds. Natural Product Reports. PMID 28471462 DOI: 10.1039/c7np00016b  0.8
2017 Shopov DY, Rudshteyn B, Campos J, Vinyard DJ, Batista VS, Brudvig GW, Crabtree RH. A full set of iridium(iv) pyridine-alkoxide stereoisomers: highly geometry-dependent redox properties. Chemical Science. 8: 1642-1652. PMID 28451293 DOI: 10.1039/c6sc03758e  1
2017 Lisi GP, East KW, Batista VS, Loria JP. Altering the allosteric pathway in IGPS suppresses millisecond motions and catalytic activity. Proceedings of the National Academy of Sciences of the United States of America. PMID 28396388 DOI: 10.1073/pnas.1700448114  0.64
2017 Liu W, Jiang J, Yang KR, Mi Y, Kumaravadivel P, Zhong Y, Fan Q, Weng Z, Wu Z, Cha JJ, Zhou H, Batista VS, Brudvig GW, Wang H. Ultrathin dendrimer-graphene oxide composite film for stable cycling lithium-sulfur batteries. Proceedings of the National Academy of Sciences of the United States of America. PMID 28320950 DOI: 10.1073/pnas.1620809114  1
2017 Nganga JK, Samanamu CR, Tanski JM, Pacheco C, Saucedo C, Batista VS, Grice KA, Ertem MZ, Angeles-Boza AM. Electrochemical Reduction of CO2 Catalyzed by Re(pyridine-oxazoline)(CO)3Cl Complexes. Inorganic Chemistry. PMID 28277679 DOI: 10.1021/acs.inorgchem.6b02384  0.92
2017 Wang J, Askerka M, Brudvig GW, Batista VS. 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. 2: 397-407. PMID 28217747 DOI: 10.1021/acsenergylett.6b00626  1
2017 Chase HM, Ho J, Upshur MA, Thomson RJ, Batista VS, Geiger FM. Unanticipated Stickiness of α-Pinene. The Journal of Physical Chemistry. A. PMID 28100048 DOI: 10.1021/acs.jpca.6b12653  0.88
2017 Vinyard DJ, Khan S, Askerka M, Batista VS, Brudvig GW. Energetics of the S2 State Spin Isomers of the Oxygen-Evolving Complex of Photosystem II. The Journal of Physical Chemistry. B. PMID 28079373 DOI: 10.1021/acs.jpcb.7b00110  1
2016 Schloss AC, Liu W, Williams DM, Kaufman G, Hendrickson HP, Rudshteyn B, Fu L, Wang H, Batista VS, Osuji C, Yan ECY, Regan L. Fabrication of Modularly Functionalizable Microcapsules Using Protein-Based Technologies. Acs Biomaterials Science & Engineering. 2: 1856-1861. PMID 29805990 DOI: 10.1021/acsbiomaterials.6b00447  1
2016 Askerka M, Brudvig GW, Batista VS. 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. PMID 28001034 DOI: 10.1021/acs.accounts.6b00405  1
2016 Lipchock JM, Hendrickson HP, Douglas BB, Bird KE, Ginther PS, Rivalta I, Ten NS, Batista VS, Loria JP. Characterization of PTP1B Inhibition by Chlorogenic Acid and Cichoric Acid. Biochemistry. PMID 27959494 DOI: 10.1021/acs.biochem.6b01025  0.88
2016 Rivalta I, Lisi GP, Snoeberger NS, Manley GA, Loria JP, Batista VS. Allosteric communication disrupted by small molecule binding to the Imidazole glycerol phosphate synthase protein-protein interface. Biochemistry. PMID 27797506 DOI: 10.1021/acs.biochem.6b00859  0.8
2016 Mi Y, Liu W, Yang KR, Jiang J, Fan Q, Weng Z, Zhong Y, Wu Z, Brudvig GW, Batista VS, Zhou H, Wang H. Ferrocene-Promoted Long-Cycle Lithium-Sulfur Batteries. Angewandte Chemie (International Ed. in English). PMID 27779359 DOI: 10.1002/anie.201609147  1
2016 Koepf M, Koenigsmann C, Ding W, Batra A, Negre CF, Venkataraman L, Brudvig GW, Batista VS, Schmuttenmaer CA, Crabtree RH. Controlling the rectification properties of molecular junctions through molecule-electrode coupling. Nanoscale. 8: 16357-16362. PMID 27722662 DOI: 10.1039/c6nr04830g  1
2016 Li S, Ahmed L, Zhang R, Pan Y, Matsunami H, Burger JL, Block E, Batista VS, Zhuang H. Smelling Sulfur: Copper and Silver Regulate the Response of Human Odorant Receptor OR2T11 to Low Molecular Weight Thiols. Journal of the American Chemical Society. PMID 27659093 DOI: 10.1021/jacs.6b06983  0.8
2016 Askerka M, Ho J, Batista ER, Gascón JA, Batista VS. The MOD-QM/MM Method: Applications to Studies of Photosystem II and DNA G-Quadruplexes. Methods in Enzymology. 577: 443-81. PMID 27498648 DOI: 10.1016/bs.mie.2016.05.021  1
2016 Bloomfield AJ, Matula AJ, Mercado BQ, Batista VS, Crabtree RH. Organometallic Iridium Complex Containing a Dianionic, Tridentate, Mixed Organic-Inorganic Ligand. Inorganic Chemistry. 55: 8121-9. PMID 27462911 DOI: 10.1021/acs.inorgchem.6b01218  0.96
2016 Fishman ZS, Rudshteyn B, He Y, Liu B, Chaudhuri S, Askerka M, Haller GL, Batista VS, Pfefferle LD. The Fundamental Role of Oxygen Stoichiometry in Controlling the Band Gap and Reactivity of Cupric Oxide Nanosheets. Journal of the American Chemical Society. PMID 27454546 DOI: 10.1021/jacs.6b05332  1
2016 Vinyard DJ, Askerka M, Debus RJ, Batista VS, Brudvig GW. Ammonia binding in the second coordination sphere of the oxygen-evolving complex of Photosystem II. Biochemistry. PMID 27433995 DOI: 10.1021/acs.biochem.6b00543  1
2016 Jiang J, Swierk JR, Hedström S, Matula AJ, Crabtree RH, Batista VS, Schmuttenmaer CA, Brudvig GW. Molecular design of light-harvesting photosensitizers: effect of varied linker conjugation on interfacial electron transfer. Physical Chemistry Chemical Physics : Pccp. 18: 18678-82. PMID 27364769 DOI: 10.1039/c6cp04377a  1
2016 Weng Z, Jiang J, Wu Y, Wu Z, Guo X, Materna KL, Liu W, Batista VS, Brudvig GW, Wang H. Electrochemical CO2 Reduction to Hydrocarbons on a Heterogene-ous Molecular Cu Catalyst in Aqueous Solution. Journal of the American Chemical Society. PMID 27310487 DOI: 10.1021/jacs.6b04746  1
2016 Askerka M, Maurer RJ, Batista VS, Tully JC. Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces. Physical Review Letters. 116: 217601. PMID 27284673 DOI: 10.1103/PhysRevLett.116.217601  1
2016 Lisi GP, Manley GA, Hendrickson H, Rivalta I, Batista VS, Loria JP. Dissecting Dynamic Allosteric Pathways Using Chemically Related Small-Molecule Activators. Structure (London, England : 1993). PMID 27238967 DOI: 10.1016/j.str.2016.04.010  0.8
2016 Yang KR, Matula AJ, Kwon G, Hong J, Sheehan SW, Thomsen JM, Brudvig GW, Crabtree RH, Tiede DM, Chen LX, Batista VS. 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. PMID 27087202 DOI: 10.1021/jacs.6b01750  1
2016 Askerka M, Wang J, Vinyard DJ, Brudvig GW, Batista VS. The S3 State of the O2-Evolving Complex of Photosystem II: Insights from QM/MM, EXAFS and Femtosecond X-ray Diffraction. Biochemistry. PMID 26849148 DOI: 10.1021/acs.biochem.6b00041  1
2016 Kong X, Markmann A, Batista VS. A Time-Sliced Thawed Gaussian Propagation Method for Simulations of Quantum Dynamics. The Journal of Physical Chemistry. A. PMID 26845486 DOI: 10.1021/acs.jpca.5b12192  0.52
2016 Ramakrishnan S, Waldie KM, Warnke I, De Crisci AG, Batista VS, Waymouth RM, Chidsey CE. Experimental and Theoretical Study of CO2 Insertion into Ruthenium Hydride Complexes. Inorganic Chemistry. PMID 26835983 DOI: 10.1021/acs.inorgchem.5b02556  1
2016 Ricci CG, Silveira RL, Rivalta I, Batista VS, Skaf MS. Allosteric Pathways in the PPARγ-RXRα nuclear receptor complex. Scientific Reports. 6: 19940. PMID 26823026 DOI: 10.1038/srep19940  1
2016 Brennan BJ, Chen J, Rudshteyn B, Chaudhuri S, Mercado BQ, Batista VS, Crabtree RH, Brudvig GW. Molecular titanium-hydroxamate complexes as models for TiO2 surface binding. Chemical Communications (Cambridge, England). 52: 2972-5. PMID 26781247 DOI: 10.1039/c5cc09857b  1
2016 Fu L, Wang Z, Batista VS, Yan EC. New Insights from Sum Frequency Generation Vibrational Spectroscopy into the Interactions of Islet Amyloid Polypeptides with Lipid Membranes. Journal of Diabetes Research. 2016: 7293063. PMID 26697504 DOI: 10.1155/2016/7293063  1
2016 Clark ML, Rudshteyn B, Ge A, Chabolla SA, MacHan CW, Psciuk BT, Song J, Canzi G, Lian T, Batista VS, Kubiak CP. Orientation of cyano-substituted bipyridine Re(I) fac-tricarbonyl electrocatalysts bound to conducting au surfaces Journal of Physical Chemistry C. 120: 1657-1665. DOI: 10.1021/acs.jpcc.5b10912  1
2015 Chen J, Wu K, Rudshteyn B, Jia Y, Ding W, Xie ZX, Batista VS, Lian T. Ultrafast Photo-induced Interfacial Proton Coupled Electron Transfer from CdSe Quantum Dots to 4,4'-bipyridine. Journal of the American Chemical Society. PMID 26713752 DOI: 10.1021/jacs.5b10354  1
2015 Ding W, Koepf M, Koenigsmann C, Batra A, Venkataraman L, Negre CF, Brudvig GW, Crabtree RH, Schmuttenmaer CA, Batista VS. Computational Design of Intrinsic Molecular Rectifiers Based on Asymmetric Functionalization of N-Phenylbenzamide. Journal of Chemical Theory and Computation. 11: 5888-96. PMID 26642992 DOI: 10.1021/acs.jctc.5b00823  1
2015 Chase HM, Rudshteyn B, Psciuk BT, Upshur MA, Strick BF, Thomson RJ, Batista VS, Geiger FM. Assessment of DFT for Computing Sum Frequency Generation Spectra of an Epoxydiol and a Deuterated Isotopologue at Fused Silica/Vapor Interfaces. The Journal of Physical Chemistry. B. PMID 26562617 DOI: 10.1021/acs.jpcb.5b09769  1
2015 Koepf M, Lee SH, Brennan BJ, Méndez-Hernández DD, Batista VS, Brudvig GW, Crabtree RH. Preparation of Halogenated Fluorescent Diaminophenazine Building Blocks. The Journal of Organic Chemistry. PMID 26390117 DOI: 10.1021/acs.joc.5b01339  1
2015 Askerka M, Vinyard DJ, Brudvig GW, Batista VS. NH3 Binding to the S2 State of the O2-Evolving Complex of Photosystem II: Analogue to H2O Binding during the S2 → S3 Transition. Biochemistry. 54: 5783-6. PMID 26378340 DOI: 10.1021/acs.biochem.5b00974  1
2015 Monti A, Negre CF, Batista VS, Rego LG, de Groot HJ, Buda F. Crucial Role of Nuclear Dynamics for Electron Injection in a Dye-Semiconductor Complex. The Journal of Physical Chemistry Letters. 6: 2393-8. PMID 26266622 DOI: 10.1021/acs.jpclett.5b00876  0.64
2015 Fu L, Wang Z, Psciuk BT, Xiao D, Batista VS, Yan EC. Characterization of Parallel β-Sheets at Interfaces by Chiral Sum Frequency Generation Spectroscopy. The Journal of Physical Chemistry Letters. 6: 1310-5. PMID 26263128 DOI: 10.1021/acs.jpclett.5b00326  0.84
2015 Matheu R, Ertem MZ, Benet-Buchholz J, Coronado E, Batista VS, Sala X, Llobet A. Intramolecular Proton Transfer Boosts Water Oxidation Catalyzed by a Ru Complex. Journal of the American Chemical Society. PMID 26226390 DOI: 10.1021/jacs.5b06541  1
2015 Block E, Jang S, Matsunami H, Batista VS, Zhuang H. Reply to Turin et al.: Vibrational theory of olfaction is implausible. Proceedings of the National Academy of Sciences of the United States of America. 112: E3155. PMID 26045493 DOI: 10.1073/pnas.1508443112  1
2015 Shopov DY, Rudshteyn B, Campos J, Batista VS, Crabtree RH, Brudvig GW. 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. 137: 7243-50. PMID 25988658 DOI: 10.1021/jacs.5b04185  1
2015 Block E, Jang S, Matsunami H, Sekharan S, Dethier B, Ertem MZ, Gundala S, Pan Y, Li S, Li Z, Lodge SN, Ozbil M, Jiang H, Penalba SF, Batista VS, et al. Implausibility of the vibrational theory of olfaction. Proceedings of the National Academy of Sciences of the United States of America. 112: E2766-74. PMID 25901328 DOI: 10.1073/pnas.1503054112  1
2015 Psciuk BT, Prémont-Schwarz M, Koeppe B, Keinan S, Xiao D, Nibbering ET, Batista VS. Correlating photoacidity to hydrogen-bond structure by using the local O-H stretching probe in hydrogen-bonded complexes of aromatic alcohols. The Journal of Physical Chemistry. A. 119: 4800-12. PMID 25879273 DOI: 10.1021/acs.jpca.5b01530  1
2015 Wu C, Jia Y, Lee JH, Kim Y, Sekharan S, Batista VS, Lee SJ. Activation of OR1A1 suppresses PPAR-γ expression by inducing HES-1 in cultured hepatocytes. The International Journal of Biochemistry & Cell Biology. 64: 75-80. PMID 25817041 DOI: 10.1016/j.biocel.2015.03.008  1
2015 Chase HM, Psciuk BT, Strick BL, Thomson RJ, Batista VS, Geiger FM. Beyond local group modes in vibrational sum frequency generation. The Journal of Physical Chemistry. A. 119: 3407-14. PMID 25774902 DOI: 10.1021/acs.jpca.5b02208  1
2015 Askerka M, Vinyard DJ, Wang J, Brudvig GW, Batista VS. Analysis of the radiation-damage-free X-ray structure of photosystem II in light of EXAFS and QM/MM data. Biochemistry. 54: 1713-6. PMID 25710258 DOI: 10.1021/acs.biochem.5b00089  1
2015 Mifflin AL, Velarde L, Ho J, Psciuk BT, Negre CF, Ebben CJ, Upshur MA, Lu Z, Strick BL, Thomson RJ, Batista VS, Wang HF, Geiger FM. Accurate line shapes from sub-1 cm(-1) resolution sum frequency generation vibrational spectroscopy of α-pinene at room temperature. The Journal of Physical Chemistry. A. 119: 1292-302. PMID 25647092 DOI: 10.1021/jp510700z  1
2015 Li C, Koenigsmann C, Ding W, Rudshteyn B, Yang KR, Regan KP, Konezny SJ, Batista VS, Brudvig GW, Schmuttenmaer CA, Kim JH. Facet-dependent photoelectrochemical performance of TiO2 nanostructures: an experimental and computational study. Journal of the American Chemical Society. 137: 1520-9. PMID 25563343 DOI: 10.1021/ja5111078  1
2015 Vogt L, Ertem MZ, Pal R, Brudvig GW, Batista VS. Computational insights on crystal structures of the oxygen-evolving complex of photosystem II with either Ca(2+) or Ca(2+) substituted by Sr(2+). Biochemistry. 54: 820-5. PMID 25555204 DOI: 10.1021/bi5011706  1
2015 Mooney V, Sekharan S, Liu J, Guo Y, Batista VS, Yan EC. Kinetics of thermal activation of an ultraviolet cone pigment. Journal of the American Chemical Society. 137: 307-13. PMID 25514632 DOI: 10.1021/ja510553f  1
2015 Soley M, Markmann A, Batista VS. Steered quantum dynamics for energy minimization. The Journal of Physical Chemistry. B. 119: 715-27. PMID 25122515 DOI: 10.1021/jp5046723  1
2015 Zeitler EL, Ertem MZ, Pander JE, Yan Y, Batista VS, Bocarsly AB. 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. 162: H938-H944. DOI: 10.1149/2.0821514jes  1
2015 Poddutoori PK, Thomsen JM, Milot RL, Sheehan SW, Negre CFA, Garapati VKR, Schmuttenmaer CA, Batista VS, Brudvig GW, Van Der Est A. 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. 3: 3868-3879. DOI: 10.1039/c4ta07018f  1
2015 Khan S, Yang KR, Ertem MZ, Batista VS, Brudvig GW. Mechanism of Manganese-Catalyzed Oxygen Evolution from Experimental and Theoretical Analyses of 18O Kinetic Isotope Effects Acs Catalysis. 5: 7104-7113. DOI: 10.1021/acscatal.5b01976  1
2015 Matheu R, Francàs L, Chernev P, Ertem MZ, Batista V, Haumann M, Sala X, Llobet A. Behavior of the Ru-bda water oxidation catalyst covalently anchored on glassy carbon electrodes Acs Catalysis. 5: 3422-3429. DOI: 10.1021/acscatal.5b00132  1
2015 Ertem MZ, Kharche N, Batista VS, Hybertsen MS, Tully JC, Muckerman JT. Photoinduced Water Oxidation at the Aqueous GaN (101¯0) Interface: Deprotonation Kinetics of the First Proton-Coupled Electron-Transfer Step Acs Catalysis. 5: 2317-2323. DOI: 10.1021/acscatal.5b00054  1
2015 Rivalta I, Yang KR, Brudvig GW, Batista VS. Triplet Oxygen Evolution Catalyzed by a Biomimetic Oxomanganese Complex: Functional Role of the Carboxylate Buffer Acs Catalysis. 5: 2384-2390. DOI: 10.1021/acscatal.5b00048  1
2015 Monti A, Negre CFA, Batista VS, Rego LGC, De Groot HJM, Buda F. Crucial role of nuclear dynamics for electron injection in a dye-semiconductor complex Journal of Physical Chemistry Letters. 6: 2393-2398. DOI: 10.1021/acs.jpclett.5b00876  1
2015 Fu L, Wang Z, Psciuk BT, Xiao D, Batista VS, Yan ECY. Characterization of parallel β-sheets at interfaces by chiral sum frequency generation spectroscopy Journal of Physical Chemistry Letters. 6: 1310-1315. DOI: 10.1021/acs.jpclett.5b00326  1
2015 Liao K, Askerka M, Zeitler EL, Bocarsly AB, Batista VS. Electrochemical Reduction of Aqueous Imidazolium on Pt(111) by Proton Coupled Electron Transfer Topics in Catalysis. 58: 23-29. DOI: 10.1007/s11244-014-0340-2  1
2014 Ding W, Negre CF, Vogt L, Batista VS. Single Molecule Rectification Induced by the Asymmetry of a Single Frontier Orbital. Journal of Chemical Theory and Computation. 10: 3393-400. PMID 26588307 DOI: 10.1021/ct5004687  0.88
2014 Ho J, Newcomer MB, Ragain CM, Gascon JA, Batista ER, Loria JP, Batista VS. MoD-QM/MM Structural Refinement Method: Characterization of Hydrogen Bonding in the Oxytricha nova G-Quadruplex. Journal of Chemical Theory and Computation. 10: 5125-35. PMID 26584390 DOI: 10.1021/ct500571k  0.88
2014 Askerka M, Wang J, Brudvig GW, Batista VS. 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. 53: 6860-2. PMID 25347729 DOI: 10.1021/bi5011915  1
2014 Negre CF, Young KJ, Oviedo MB, Allen LJ, Sánchez CG, Jarzembska KN, Benedict JB, Crabtree RH, Coppens P, Brudvig GW, Batista VS. Photoelectrochemical hole injection revealed in polyoxotitanate nanocrystals functionalized with organic adsorbates. Journal of the American Chemical Society. 136: 16420-9. PMID 25337894 DOI: 10.1021/ja509270f  1
2014 Sekharan S, Ertem MZ, Zhuang H, Block E, Matsunami H, Zhang R, Wei JN, Pan Y, Batista VS. QM/MM model of the mouse olfactory receptor MOR244-3 validated by site-directed mutagenesis experiments. Biophysical Journal. 107: L5-8. PMID 25185561 DOI: 10.1016/j.bpj.2014.07.031  1
2014 Guo Y, Sekharan S, Liu J, Batista VS, Tully JC, Yan EC. Unusual kinetics of thermal decay of dim-light photoreceptors in vertebrate vision. Proceedings of the National Academy of Sciences of the United States of America. 111: 10438-43. PMID 25002518 DOI: 10.1073/pnas.1410826111  1
2014 Koenigsmann C, Ripolles TS, Brennan BJ, Negre CF, Koepf M, Durrell AC, Milot RL, Torre JA, Crabtree RH, Batista VS, Brudvig GW, Bisquert J, Schmuttenmaer CA. 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 : Pccp. 16: 16629-41. PMID 24993024 DOI: 10.1039/c4cp02405b  1
2014 Mohammed OF, Xiao D, Batista VS, Nibbering ET. Excited-state intramolecular hydrogen transfer (ESIHT) of 1,8-dihydroxy-9,10-anthraquinone (DHAQ) characterized by ultrafast electronic and vibrational spectroscopy and computational modeling. The Journal of Physical Chemistry. A. 118: 3090-9. PMID 24684387 DOI: 10.1021/jp501612f  1
2014 Ding W, Negre CF, Palma JL, Durrell AC, Allen LJ, Young KJ, Milot RL, Schmuttenmaer CA, Brudvig GW, Crabtree RH, Batista VS. Linker rectifiers for covalent attachment of transition-metal catalysts to metal-oxide surfaces. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 1138-47. PMID 24668518 DOI: 10.1002/cphc.201400063  1
2014 López I, Ertem MZ, Maji S, Benet-Buchholz J, Keidel A, Kuhlmann U, Hildebrandt P, Cramer CJ, Batista VS, Llobet A. A self-improved water-oxidation catalyst: is one site really enough? Angewandte Chemie (International Ed. in English). 53: 205-9. PMID 24259487 DOI: 10.1002/anie.201307509  1
2014 Luber S, Leung S, Herrmann C, Du WH, Noodleman L, Batista VS. 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 (Cambridge, England : 2003). 43: 576-83. PMID 24129440 DOI: 10.1039/c3dt51563j  1
2014 Ding W, Negre CFA, Vogt L, Batista VS. High-conductance conformers in histograms of single-molecule current-voltage characteristics Journal of Physical Chemistry C. 118: 8316-8321. DOI: 10.1021/jp503193m  1
2014 Ho J, Newcomer MB, Ragain CM, Gascon JA, Batista ER, Loria JP, Batista VS. MoD-QM/MM structural refinement method: Characterization of hydrogen bonding in the Oxytricha nova G-quadruplex Journal of Chemical Theory and Computation. 10: 5125-5135. DOI: 10.1021/ct500571k  1
2014 Ding W, Negre CFA, Vogt L, Batista VS. Single molecule rectification induced by the asymmetry of a single frontier orbital Journal of Chemical Theory and Computation. 10: 3393-3400. DOI: 10.1021/ct5004687  1
2014 Doherty MD, Konezny SJ, Batista VS, Soloveichik GL. Electrochemical reactions of pincer rhodium(I) complexes Journal of Organometallic Chemistry. 762: 94-97. DOI: 10.1016/j.jorganchem.2013.10.045  1
2014 Durrell AC, Li G, Koepf M, Young KJ, Negre CFA, Allen LJ, McNamara WR, Song HE, Batista VS, Crabtree RH, Brudvig GW. Photoelectrochemical oxidation of a turn-on fluorescent probe mediated by a surface MnII catalyst covalently attached to TiO2 nanoparticles Journal of Catalysis. 310: 37-44. DOI: 10.1016/j.jcat.2013.07.001  1
2014 Rivalta I, Brudvig GW, Batista VS. Structural Studies of Oxomanganese Complexes for Water Oxidation Catalysis Molecular Water Oxidation Catalysis: a Key Topic For New Sustainable Energy Conversion Schemes. 1-14. DOI: 10.1002/9781118698648.ch1  1
2014 Psciuk BT, Prémont-Schwartz M, Koeppe B, Keinan S, Xiao D, Batista VS, Nibbering ETJ. Ultrafast IR spectroscopy of O-H stretching modes in 2-naphthol-acetonitrile photoacid-base complexes Optics Infobase Conference Papers 1
2013 Ertem MZ, Konezny SJ, Araujo CM, Batista VS. Functional Role of Pyridinium during Aqueous Electrochemical Reduction of CO2 on Pt(111). The Journal of Physical Chemistry Letters. 4: 745-8. PMID 26281929 DOI: 10.1021/jz400183z  0.92
2013 Sekharan S, Mooney VL, Rivalta I, Kazmi MA, Neitz M, Neitz J, Sakmar TP, Yan EC, Batista VS. Spectral tuning of ultraviolet cone pigments: an interhelical lock mechanism. Journal of the American Chemical Society. 135: 19064-7. PMID 24295328 DOI: 10.1021/ja409896y  1
2013 Poojari C, Xiao D, Batista VS, Strodel B. Membrane permeation induced by aggregates of human islet amyloid polypeptides. Biophysical Journal. 105: 2323-32. PMID 24268144 DOI: 10.1016/j.bpj.2013.09.045  1
2013 Pal R, Negre CF, Vogt L, Pokhrel R, Ertem MZ, Brudvig GW, Batista VS. S0-State model of the oxygen-evolving complex of photosystem II. Biochemistry. 52: 7703-6. PMID 24125018 DOI: 10.1021/bi401214v  1
2013 Grabowski PE, Markmann A, Morozov IV, Valuev IA, Fichtl CA, Richards DF, Batista VS, Graziani FR, Murillo MS. Wave packet spreading and localization in electron-nuclear scattering. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 87: 063104. PMID 23848786 DOI: 10.1103/PhysRevE.87.063104  1
2013 Messina F, Prémont-Schwarz M, Braem O, Xiao D, Batista VS, Nibbering ET, Chergui M. Ultrafast solvent-assisted electronic level crossing in 1-naphthol. Angewandte Chemie (International Ed. in English). 52: 6871-5. PMID 23794205 DOI: 10.1002/anie.201301931  1
2013 Pal R, Sekharan S, Batista VS. Spectral tuning in halorhodopsin: the chloride pump photoreceptor. Journal of the American Chemical Society. 135: 9624-7. PMID 23777372 DOI: 10.1021/ja404600z  1
2013 Luber S, Adamczyk K, Nibbering ET, Batista VS. Photoinduced proton coupled electron transfer in 2-(2'-hydroxyphenyl)-benzothiazole. The Journal of Physical Chemistry. A. 117: 5269-79. PMID 23718689 DOI: 10.1021/jp403342w  1
2013 Brewster TP, Konezny SJ, Sheehan SW, Martini LA, Schmuttenmaer CA, Batista VS, Crabtree RH. Hydroxamate anchors for improved photoconversion in dye-sensitized solar cells. Inorganic Chemistry. 52: 6752-64. PMID 23687967 DOI: 10.1021/ic4010856  1
2013 Luca OR, Konezny SJ, Paulson EK, Habib F, Luthy KM, Murugesu M, Crabtree RH, Batista VS. Study of an S = 1 Ni(II) pincer electrocatalyst precursor for aqueous hydrogen production based on paramagnetic 1H NMR. Dalton Transactions (Cambridge, England : 2003). 42: 8802-7. PMID 23640289 DOI: 10.1039/c3dt50528f  1
2013 Amin M, Vogt L, Vassiliev S, Rivalta I, Sultan MM, Bruce D, Brudvig GW, Batista VS, Gunner MR. Electrostatic effects on proton coupled electron transfer in oxomanganese complexes inspired by the oxygen-evolving complex of photosystem II. The Journal of Physical Chemistry. B. 117: 6217-26. PMID 23570540 DOI: 10.1021/jp403321b  1
2013 Fu L, Xiao D, Wang Z, Batista VS, Yan EC. Chiral sum frequency generation for in situ probing proton exchange in antiparallel β-sheets at interfaces. Journal of the American Chemical Society. 135: 3592-8. PMID 23394622 DOI: 10.1021/ja3119527  1
2013 Blakemore JD, Mara MW, Kushner-Lenhoff MN, Schley ND, Konezny SJ, Rivalta I, Negre CF, Snoeberger RC, Kokhan O, Huang J, Stickrath A, Tran LA, Parr ML, Chen LX, Tiede DM, ... Batista VS, et al. Characterization of an amorphous iridium water-oxidation catalyst electrodeposited from organometallic precursors. Inorganic Chemistry. 52: 1860-71. PMID 23383971 DOI: 10.1021/ic301968j  1
2013 Prémont-Schwarz M, Xiao D, Sekharan S, Batista VS, Nibbering ETJ. Ultrafast OH-stretching frequency shifts of hydrogen-bonded 2-naphthol photoacid-base complexes in solution Epj Web of Conferences. 41. DOI: 10.1051/epjconf/20134106007  1
2013 Ertem MZ, Konezny SJ, Araujo CM, Batista VS. Functional role of pyridinium during aqueous electrochemical reduction of CO2 on Pt(111) Journal of Physical Chemistry Letters. 4: 745-748. DOI: 10.1021/jz400183z  1
2013 Negre CFA, Milot RL, Martini LA, Ding W, Crabtree RH, Schmuttenmaer CA, Batista VS. Efficiency of interfacial electron transfer from Zn-porphyrin dyes into TiO2 correlated to the linker single molecule conductance Journal of Physical Chemistry C. 117: 24462-24470. DOI: 10.1021/jp408738b  1
2013 Rivalta I, Brudvig GW, Batista VS. Computational studies of the oxygen-evolving complex of photosystem ii and biomimetic oxomanganese complexes for renewable energy applications Acs Symposium Series. 1133: 203-215. DOI: 10.1021/bk-2013-1133.ch011  1
2013 Li X, Sproviero EM, Ryde U, Batista VS, Chen G. 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. 113: 474-478. DOI: 10.1002/qua.24143  1
2012 Markmann A, Graziani F, Batista VS. Kepler Predictor-Corrector Algorithm: Scattering Dynamics with One-Over-R Singular Potentials. Journal of Chemical Theory and Computation. 8: 24-35. PMID 26592868 DOI: 10.1021/ct200452h  0.52
2012 Young KJ, Martini LA, Milot RL, Iii RC, Batista VS, Schmuttenmaer CA, Crabtree RH, Brudvig GW. Light-driven water oxidation for solar fuels. Coordination Chemistry Reviews. 256: 2503-2520. PMID 25364029 DOI: 10.1016/j.ccr.2012.03.031  1
2012 Sekharan S, Wei JN, Batista VS. The active site of melanopsin: the biological clock photoreceptor. Journal of the American Chemical Society. 134: 19536-9. PMID 23145979 DOI: 10.1021/ja308763b  1
2012 Luca OR, Blakemore JD, Konezny SJ, Praetorius JM, Schmeier TJ, Hunsinger GB, Batista VS, Brudvig GW, Hazari N, Crabtree RH. Organometallic Ni pincer complexes for the electrocatalytic production of hydrogen. Inorganic Chemistry. 51: 8704-9. PMID 22849660 DOI: 10.1021/ic300009a  1
2012 Rivalta I, Sultan MM, Lee NS, Manley GA, Loria JP, Batista VS. Allosteric pathways in imidazole glycerol phosphate synthase. Proceedings of the National Academy of Sciences of the United States of America. 109: E1428-36. PMID 22586084 DOI: 10.1073/pnas.1120536109  1
2012 Snoeberger RC, Young KJ, Tang J, Allen LJ, Crabtree RH, Brudvig GW, Coppens P, Batista VS, Benedict JB. Interfacial electron transfer into functionalized crystalline polyoxotitanate nanoclusters. Journal of the American Chemical Society. 134: 8911-7. PMID 22548416 DOI: 10.1021/ja301238t  1
2012 Rivalta I, Brudvig GW, Batista VS. Oxomanganese complexes for natural and artificial photosynthesis. Current Opinion in Chemical Biology. 16: 11-8. PMID 22481113 DOI: 10.1016/j.cbpa.2012.03.003  1
2012 Guard LM, Palma JL, Stratton WP, Allen LJ, Brudvig GW, Crabtree RH, Batista VS, Hazari N. Synthesis and computational studies of Mg complexes supported by 2,2':6,2''-terpyridine ligands. Dalton Transactions (Cambridge, England : 2003). 41: 8098-110. PMID 22430933 DOI: 10.1039/c2dt12426b  1
2012 Araujo CM, Doherty MD, Konezny SJ, Luca OR, Usyatinsky A, Grade H, Lobkovsky E, Soloveichik GL, Crabtree RH, Batista VS. Tuning redox potentials of bis(imino)pyridine cobalt complexes: an experimental and theoretical study involving solvent and ligand effects. Dalton Transactions (Cambridge, England : 2003). 41: 3562-73. PMID 22318461 DOI: 10.1039/c2dt12195f  1
2012 Xiao D, Fu L, Liu J, Batista VS, Yan EC. Amphiphilic adsorption of human islet amyloid polypeptide aggregates to lipid/aqueous interfaces. Journal of Molecular Biology. 421: 537-47. PMID 22210153 DOI: 10.1016/j.jmb.2011.12.035  1
2012 Xiao D, Prémont-Schwarz M, Nibbering ET, Batista VS. Ultrafast vibrational frequency shifts induced by electronic excitations: naphthols in low dielectric media. The Journal of Physical Chemistry. A. 116: 2775-90. PMID 22044113 DOI: 10.1021/jp208426v  1
2012 Saha R, Markmann A, Batista VS. Tunneling through Coulombic barriers: Quantum control of nuclear fusion Molecular Physics. 110: 995-999. DOI: 10.1080/00268976.2012.679635  1
2012 Batista VS, Crabtree RH, Konezny SJ, Luca OR, Praetorius JM. Oxidative functionalization of benzylic C-H bonds by DDQ New Journal of Chemistry. 36: 1141-1144. DOI: 10.1039/c2nj40021a  1
2012 Luca OR, Konezny SJ, Blakemore JD, Colosi DM, Saha S, Brudvig GW, Batista VS, Crabtree RH. A tridentate Ni pincer for aqueous electrocatalytic hydrogen production New Journal of Chemistry. 36: 1149-1152. DOI: 10.1039/c2nj20912h  1
2012 Araujo CM, Simone DL, Konezny SJ, Shim A, Crabtree RH, Soloveichik GL, Batista VS. Fuel selection for a regenerative organic fuel cell/flow battery: Thermodynamic considerations Energy and Environmental Science. 5: 9534-9542. DOI: 10.1039/c2ee22749e  1
2012 Anfuso CL, Xiao D, Ricks AM, Negre CFA, Batista VS, Lian T. 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. 116: 24107-24114. DOI: 10.1021/jp307406j  1
2012 Konezny SJ, Doherty MD, Luca OR, Crabtree RH, Soloveichik GL, Batista VS. Reduction of systematic uncertainty in DFT redox potentials of transition-metal complexes Journal of Physical Chemistry C. 116: 6349-6356. DOI: 10.1021/jp300485t  1
2012 Moore GF, Konezny SJ, Song HE, Milot RL, Blakemore JD, Lee ML, Batista VS, Schmuttenmaer CA, Crabtree RH, Brudvig GW. Bioinspired high-potential porphyrin photoanodes Journal of Physical Chemistry C. 116: 4892-4902. DOI: 10.1021/jp210096m  1
2012 Markmann A, Graziani F, Batista VS. Kepler predictor-corrector algorithm: Scattering dynamics with one-over-R singular potentials Journal of Chemical Theory and Computation. 8: 24-35. DOI: 10.1021/ct200452h  1
2012 Graziani FR, Batista VS, Benedict LX, Castor JI, Chen H, Chen SN, Fichtl CA, Glosli JN, Grabowski PE, Graf AT, Hau-Riege SP, Hazi AU, Khairallah SA, Krauss L, Langdon AB, et al. Large-scale molecular dynamics simulations of dense plasmas: The Cimarron Project High Energy Density Physics. 8: 105-131. DOI: 10.1016/j.hedp.2011.06.010  1
2011 Batista VS, Grimme S, Reiher M. Recent progress in theoretical and computational chemistry. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3043-4. PMID 22144371 DOI: 10.1002/cphc.201100862  1
2011 Brewster TP, Ding W, Schley ND, Hazari N, Batista VS, Crabtree RH. Thiocyanate linkage isomerism in a ruthenium polypyridyl complex. Inorganic Chemistry. 50: 11938-46. PMID 22066656 DOI: 10.1021/ic200950e  1
2011 Prémont-Schwarz M, Xiao D, Batista VS, Nibbering ET. The O-H stretching mode of a prototypical photoacid as a local dielectric probe. The Journal of Physical Chemistry. A. 115: 10511-6. PMID 21851092 DOI: 10.1021/jp207642k  1
2011 Buettner KM, Snoeberger RC, Batista VS, Valentine AM. Pharmaceutical formulation affects titanocene transferrin interactions. Dalton Transactions (Cambridge, England : 2003). 40: 9580-8. PMID 21847473 DOI: 10.1039/c1dt10805k  1
2011 Watt ED, Rivalta I, Whittier SK, Batista VS, Loria JP. Reengineering rate-limiting, millisecond enzyme motions by introduction of an unnatural amino acid. Biophysical Journal. 101: 411-20. PMID 21767494 DOI: 10.1016/j.bpj.2011.05.039  1
2011 Rivalta I, Amin M, Luber S, Vassiliev S, Pokhrel R, Umena Y, Kawakami K, Shen JR, Kamiya N, Bruce D, Brudvig GW, Gunner MR, Batista VS. Structural-functional role of chloride in photosystem II. Biochemistry. 50: 6312-5. PMID 21678923 DOI: 10.1021/bi200685w  1
2011 Luber S, Rivalta I, Umena Y, Kawakami K, Shen JR, Kamiya N, Brudvig GW, Batista VS. S1-state model of the O2-evolving complex of photosystem II. Biochemistry. 50: 6308-11. PMID 21678908 DOI: 10.1021/bi200681q  1
2011 Mohammed OF, Luber S, Batista VS, Nibbering ET. Ultrafast branching of reaction pathways in 2-(2'-hydroxyphenyl)benzothiazole in polar acetonitrile solution. The Journal of Physical Chemistry. A. 115: 7550-8. PMID 21604716 DOI: 10.1021/jp202277t  1
2011 Xiao D, Martini LA, Snoeberger RC, Crabtree RH, Batista VS. Inverse design and synthesis of acac-coumarin anchors for robust TiO2 sensitization. Journal of the American Chemical Society. 133: 9014-22. PMID 21553881 DOI: 10.1021/ja2020313  1
2011 Anfuso CL, Snoeberger RC, Ricks AM, Liu W, Xiao D, Batista VS, Lian T. Covalent attachment of a rhenium bipyridyl CO2 reduction catalyst to Rutile TiO2. Journal of the American Chemical Society. 133: 6922-5. PMID 21504161 DOI: 10.1021/ja2013664  1
2011 Saha R, Batista VS. Tunneling under coherent control by sequences of unitary pulses. The Journal of Physical Chemistry. B. 115: 5234-42. PMID 21384933 DOI: 10.1021/jp108331x  1
2011 Konezny SJ, Talbayev D, El Baggari I, Schmuttenmaer CA, Batista VS. AC conductivity of nanoporous metal-oxide photoanodes for solar energy conversion Proceedings of Spie - the International Society For Optical Engineering. 8098. DOI: 10.1117/12.894490  1
2011 Luca OR, Wang T, Konezny SJ, Batista VS, Crabtree RH. DDQ as an electrocatalyst for amine dehydrogenation, a model system for virtual hydrogen storage New Journal of Chemistry. 35: 998-999. DOI: 10.1039/c0nj01011a  1
2011 Luo S, Rivalta I, Batista V, Truhlar DG. 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. 2: 2629-2633. DOI: 10.1021/jz201077n  1
2011 Konezny SJ, Richter C, Snoeberger RC, Parent AR, Brudvig GW, Schmuttenmaer CA, Batista VS. Fluctuation-induced tunneling conductivity in nanoporous TiO2 thin films Journal of Physical Chemistry Letters. 2: 1931-1936. DOI: 10.1021/jz200853v  1
2011 Palma JL, Kim KE, Stratton WP, Brudvig GW, Crabtree RH, Hazari N, Batista VS. Biomimetic CO2 reduction based on Mg complexes Acs National Meeting Book of Abstracts 1
2010 Wang T, Brudvig GW, Batista VS. Study of Proton Coupled Electron Transfer in a Biomimetic Dimanganese Water Oxidation Catalyst with Terminal Water Ligands. Journal of Chemical Theory and Computation. 6: 2395-2401. PMID 20827389 DOI: 10.1021/ct1002658  1
2010 Kurland MD, Newcomer MB, Peterlin Z, Ryan K, Firestein S, Batista VS. Discrimination of saturated aldehydes by the rat I7 olfactory receptor. Biochemistry. 49: 6302-4. PMID 20608641 DOI: 10.1021/bi100976w  1
2010 Wang T, Brudvig G, Batista VS. 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. 6: 755-760. PMID 20607115 DOI: 10.1021/ct900615b  1
2010 Jin S, Snoeberger RC, Issac A, Stockwell D, Batista VS, Lian T. Single-molecule interfacial electron transfer in donor-bridge-nanoparticle acceptor complexes. The Journal of Physical Chemistry. B. 114: 14309-19. PMID 20225886 DOI: 10.1021/jp911662g  1
2010 Li G, Sproviero EM, McNamara WR, Snoeberger RC, Crabtree RH, Brudvig GW, Batista VS. Reversible visible-light photooxidation of an oxomanganese water-oxidation catalyst covalently anchored to TiO2 nanoparticles. The Journal of Physical Chemistry. B. 114: 14214-22. PMID 19924873 DOI: 10.1021/jp908925z  1
2010 McNamara WR, Milot RL, Song HE, Snoeberger RC, Batista VS, Schmuttenmaer CA, Brudvig GW, Crabtree RH. Water-stable, hydroxamate anchors for functionalization of TiO2 surfaces with ultrafast interfacial electron transfer Energy and Environmental Science. 3: 917-923. DOI: 10.1039/c001065k  1
2010 Rego LGC, Da Silva R, Freire JA, Snoeberger RC, Batista VS. Visible light sensitization of TiO2 Surfaces with Alq3 complexes Journal of Physical Chemistry C. 114: 1317-1325. DOI: 10.1021/jp9094479  1
2010 Da Silva R, Rego LGC, Freire JA, Rodriguez J, Laria D, Batista VS. Study of redox species and oxygen vacancy defects at TiO2 - Electrolyte interfaces Journal of Physical Chemistry C. 114: 19433-19442. DOI: 10.1021/jp107385e  1
2010 Xiao D, Snoeberger RC, Martini L, Crabtree RH, Batista VS. Inverse design of molecular chromophores for dye-sensitized solar cells Acs National Meeting Book of Abstracts 1
2009 Li G, Richter CP, Milot RL, Cai L, Schmuttenmaer CA, Crabtree RH, Brudvig GW, Batista VS. Synergistic effect between anatase and rutile TiO2 nanoparticles in dye-sensitized solar cells. Dalton Transactions (Cambridge, England : 2003). 10078-85. PMID 19904436 DOI: 10.1039/b908686b  1
2009 Batista VS. Chemistry. Energy flow under control. Science (New York, N.Y.). 326: 245-6. PMID 19815767 DOI: 10.1126/science.1179694  1
2009 Sproviero EM, Newcomer MB, Gascón JA, Batista ER, Brudvig GW, Batista VS. The MoD-QM/MM methodology for structural refinement of photosystem II and other biological macromolecules. Photosynthesis Research. 102: 455-70. PMID 19633920 DOI: 10.1007/s11120-009-9467-6  1
2009 Jakubikova E, Snoeberger RC, Batista VS, Martin RL, Batista ER. Interfacial electron transfer in TiO(2) surfaces sensitized with Ru(II)-polypyridine complexes. The Journal of Physical Chemistry. A. 113: 12532-40. PMID 19594155 DOI: 10.1021/jp903966n  1
2009 Rego LG, Santos LF, Batista VS. Coherent control of quantum dynamics with sequences of unitary phase-kick pulses. Annual Review of Physical Chemistry. 60: 293-320. PMID 18999992 DOI: 10.1146/annurev.physchem.040808.090409  1
2009 Snoeberger RC, Lian T, Batista VS. The influence of surface hydration on the interfacial electron transfer dynamics from Rhodamine B into SnO 2 Proceedings of Spie - the International Society For Optical Engineering. 7396. DOI: 10.1117/12.829483  1
2009 McNamara WR, Snoeberger RC, Li G, Richter C, Allen LJ, Milot RL, Schmuttenmaer CA, Crabtree RH, Brudvig GW, Batista VS. Hydroxamate anchors for water-stable attachment to TiO2 nanoparticles Energy and Environmental Science. 2: 1173-1175. DOI: 10.1039/b910241h  1
2009 Li G, Sproviero EM, Snoeberger RC, Iguchi N, Blakemore JD, Crabtree RH, Brudvig GW, Batista VS. Deposition of an oxomanganese water oxidation catalyst on TiO2 nanoparticles: Computational modeling, assembly and characterization Energy and Environmental Science. 2: 230-238. DOI: 10.1039/b818708h  1
2009 Schmuttenmaer CA, Brudvig GW, Crabtree RH, Batista VS. The role of terahertz spectroscopy in relation to the goal of catalytic water photooxidation Acs National Meeting Book of Abstracts 1
2009 Rego LGC, Silva R, Freire JA, Snoeberger RC, Batista VS. Optical sensitization of anatase TiO2 with 8-hydroxyquinoline aluminum (Alq) complexes Acs National Meeting Book of Abstracts 1
2008 Sproviero EM, Gascón JA, McEvoy JP, Brudvig GW, Batista VS. Computational studies of the O(2)-evolving complex of photosystem II and biomimetic oxomanganese complexes. Coordination Chemistry Reviews. 252: 395-415. PMID 19190716 DOI: 10.1016/j.ccr.2007.09.006  1
2008 McNamara WR, Snoeberger RC, Li G, Schleicher JM, Cady CW, Poyatos M, Schmuttenmaer CA, Crabtree RH, Brudvig GW, Batista VS. Acetylacetonate anchors for robust functionalization of TiO2 nanoparticles with Mn(II)-terpyridine complexes. Journal of the American Chemical Society. 130: 14329-38. PMID 18831585 DOI: 10.1021/ja805498w  1
2008 Sproviero EM, McEvoy JP, Gascón JA, Brudvig GW, Batista VS. Computational insights into the O2-evolving complex of photosystem II. Photosynthesis Research. 97: 91-114. PMID 18483777 DOI: 10.1007/s11120-008-9307-0  1
2008 Sproviero EM, Gascón JA, McEvoy JP, Brudvig GW, Batista VS. A model of the oxygen-evolving center of photosystem II predicted by structural refinement based on EXAFS simulations. Journal of the American Chemical Society. 130: 6728-30. PMID 18457397 DOI: 10.1021/ja801979n  1
2008 Sproviero EM, Gascón JA, McEvoy JP, Brudvig GW, Batista VS. Quantum mechanics/molecular mechanics study of the catalytic cycle of water splitting in photosystem II. Journal of the American Chemical Society. 130: 3428-42. PMID 18290643 DOI: 10.1021/ja076130q  1
2008 Sproviero EM, Shinopoulos K, Gascón JA, McEvoy JP, Brudvig GW, Batista VS. QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II. Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences. 363: 1149-56; discussion . PMID 17971333 DOI: 10.1098/rstb.2007.2210  1
2008 Iguchi N, Cady C, Snoeberger RC, Hunter BM, Sproviero EM, Schmuttenmaer CA, Crabtree RH, Brudvig GW, Batista VS. Characterization of siloxane adsorbates covalently attached to TiO 2 Proceedings of Spie - the International Society For Optical Engineering. 7034. DOI: 10.1117/12.798938  1
2007 Sproviero EM, Gascón JA, McEvoy JP, Brudvig GW, Batista VS. Quantum mechanics/molecular mechanics structural models of the oxygen-evolving complex of photosystem II. Current Opinion in Structural Biology. 17: 173-80. PMID 17395452 DOI: 10.1016/j.sbi.2007.03.015  1
2007 Rego LGC, Abuabara SG, Batista VS. Multiple unitary-pulses for coherent-control of tunnelling and decoherence Journal of Modern Optics. 54: 2617-2627. DOI: 10.1080/09500340701573343  1
2007 Abuabara SG, Cady CW, Baxter JB, Schmuttenmaer CA, Crabtree RH, Brudvig GW, Batista VS. Ultrafast photooxidation of Mn(II)-terpyridine complexes covalently attached to TiO2 nanoparticles Journal of Physical Chemistry C. 111: 11982-11990. DOI: 10.1021/jp072380h  1
2007 Chen X, Batista VS. The MP/SOFT methodology for simulations of quantum dynamics: Model study of the photoisomerization of the retinyl chromophore in visual rhodopsin Journal of Photochemistry and Photobiology a: Chemistry. 190: 274-282. DOI: 10.1016/j.jphotochem.2007.05.015  1
2007 Batista VS, Abuabara SG. Theoretical studies of electronic relaxation in sensitized TiO2 surfaces Acs National Meeting Book of Abstracts 1
2006 Sproviero EM, Gascón JA, McEvoy JP, Brudvig GW, Batista VS. QM/MM Models of the O2-Evolving Complex of Photosystem II. Journal of Chemical Theory and Computation. 2: 1119-34. PMID 26633071 DOI: 10.1021/ct060018l  1
2006 Gascon JA, Leung SS, Batista ER, Batista VS. A Self-Consistent Space-Domain Decomposition Method for QM/MM Computations of Protein Electrostatic Potentials. Journal of Chemical Theory and Computation. 2: 175-86. PMID 26626392 DOI: 10.1021/ct050218h  0.88
2006 Chen X, Batista VS. Matching-pursuit/split-operator-Fourier-transform simulations of excited-state nonadiabatic quantum dynamics in pyrazine. The Journal of Chemical Physics. 125: 124313. PMID 17014180 DOI: 10.1063/1.2356477  1
2006 Wu Y, Batista VS. Matching-pursuit split-operator Fourier-transform simulations of excited-state intramolecular proton transfer in 2-(2'-hydroxyphenyl)-oxazole. The Journal of Chemical Physics. 124: 224305. PMID 16784272 DOI: 10.1063/1.2202847  1
2006 Gascón JA, Sproviero EM, Batista VS. Computational studies of the primary phototransduction event in visual rhodopsin. Accounts of Chemical Research. 39: 184-93. PMID 16548507 DOI: 10.1021/ar050027t  1
2006 Leung K, Rempe SB, Schultz PA, Sproviero EM, Batista VS, Chandross ME, Medforth CJ. 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. 128: 3659-68. PMID 16536538 DOI: 10.1021/ja056630o  1
2006 Sproviero EM, Gascon JA, McEvoy JP, Brudvig GW, Batista VS. 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. 100: 786-800. PMID 16510187 DOI: 10.1016/j.jinorgbio.2006.01.017  1
2006 Abuabara SG, Gascon JA, Leung CSY, Rego LGC, Batista VS. Force field parameters for large-scale computational modeling of sensitized TiO2 surfaces Proceedings of Spie - the International Society For Optical Engineering. 6325. DOI: 10.1117/12.677408  1
2006 Rego LGC, Abuabara SG, Batista VS. Coherent control of tunnelling dynamics in functionalized semiconductor nanostructures: A quantum-control scenario based on stochastic unitary pulses Journal of Modern Optics. 53: 2519-2532. DOI: 10.1080/09500340600952036  1
2006 Gascon JA, Leung SSF, Batista ER, Batista VS. A self-consistent space-domain decomposition method for QM/MM computations of protein electrostatic potentials Journal of Chemical Theory and Computation. 2: 175-186. DOI: 10.1021/ct050218h  1
2006 Baxter JB, Abuabara SG, Cady CW, Brudvig GW, Crabtree RH, Schmuttenmaer CA, Batista VS. Photocatalytic water splitting using titania nanoparticles functionalized with high-valent oxomanganese complexes Aiche Annual Meeting, Conference Proceedings 1
2006 Abuabara SG, Cady CW, Schleicher JM, Baxter J, Sproviero EM, Brudvig GW, Crabtree RH, Schmuttenmaer CA, Batista VS. Green chemistry based on TiO2 functionalized with oxo-manganese catalysts Acs National Meeting Book of Abstracts. 231.  1
2005 Gascón JA, Sproviero EM, Batista VS. QM/MM Study of the NMR Spectroscopy of the Retinyl Chromophore in Visual Rhodopsin. Journal of Chemical Theory and Computation. 1: 674-85. PMID 26641690 DOI: 10.1021/ct0500850  1
2005 Abuabara SG, Rego LG, Batista VS. Influence of thermal fluctuations on interfacial electron transfer in functionalized TiO2 semiconductors. Journal of the American Chemical Society. 127: 18234-42. PMID 16366577 DOI: 10.1021/ja055185u  1
2005 McEvoy JP, Gascon JA, Batista VS, Brudvig GW. The mechanism of photosynthetic water splitting. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 4: 940-9. PMID 16307106 DOI: 10.1039/b506755c  1
2005 Rego LG, Abuabara SG, Batista VS. Model study of coherent quantum dynamics of hole states in functionalized semiconductor nanostructures. The Journal of Chemical Physics. 122: 154709. PMID 15945658 DOI: 10.1063/1.1873712  1
2005 Wu Y, Herman MF, Batista VS. Matching-pursuit/split-operator Fourier-transform simulations of nonadiabatic quantum dynamics. The Journal of Chemical Physics. 122: 114114. PMID 15836208 DOI: 10.1063/1.1881132  1
2005 Spanner M, Batista VS, Brumer P. Is the Filinov integral conditioning technique useful in semiclassical initial value representation methods? The Journal of Chemical Physics. 122: 84111. PMID 15836024 DOI: 10.1063/1.1854634  1
2005 Chen X, Wu Y, Batista VS. Matching-pursuit/split-operator-Fourier-transform computations of thermal correlation functions. The Journal of Chemical Physics. 122: 064102. PMID 15740362 DOI: 10.1063/1.1848513  1
2005 Abuabara SG, Rego LGC, Batista VS. Dynamics of hole states among adsorbates in functionalized semiconductor nanostructures Acs National Meeting Book of Abstracts. 230.  1
2005 Rego LGC, Abuabara SG, Batista VS. Coherent optical control of electronic excitations in functionalized semiconductor nanostructures Quantum Information and Computation. 5: 318-334.  1
2004 Gascon JA, Batista VS. QM/MM study of energy storage and molecular rearrangements due to the primary event in vision. Biophysical Journal. 87: 2931-41. PMID 15339806 DOI: 10.1529/biophysj.104.048264  1
2004 Wu Y, Batista VS. Quantum tunneling dynamics in multidimensional systems: a matching-pursuit description. The Journal of Chemical Physics. 121: 1676-80. PMID 15260718 DOI: 10.1063/1.1766298  1
2004 Flores SC, Batista VS. Model study of coherent-control of the femtosecond primary event of vision Journal of Physical Chemistry B. 108: 6745-6749.  1
2003 Rego LG, Batista VS. Quantum dynamics simulations of interfacial electron transfer in sensitized TiO2 semiconductors. Journal of the American Chemical Society. 125: 7989-97. PMID 12823021 DOI: 10.1021/ja0346330  1
2003 Wu Y, Batista VS. Matching-pursuit for simulations of quantum processes Journal of Chemical Physics. 118: 6720-6724. DOI: 10.1063/1.1560636  1
2002 Batista VS, Brumer P. Coherent control in the presence of intrinsic decoherence: proton transfer in large molecular systems. Physical Review Letters. 89: 143201. PMID 12366043  1
2002 Guallar V, Harris DL, Batista VS, Miller WH. Proton-transfer dynamics in the activation of cytochrome P450eryF. Journal of the American Chemical Society. 124: 1430-7. PMID 11841312 DOI: 10.1021/ja016474v  1
2002 Burant JC, Batista VS. Real time path integrals using the Herman-Kluk propagator Journal of Chemical Physics. 116: 2748-2756. DOI: 10.1063/1.1436306  1
2002 Wu Y, Batista VS. Semiclassical molecular dynamics simulations of the excited state photodissociation dynamics of H2O in the A1B1 band Journal of Physical Chemistry B. 106: 8271-8277. DOI: 10.1021/jp0207735  1
2001 Batista VS, Brumer P. A direct approach to one photon interference contributions in the coherent control of photodissociation Journal of Chemical Physics. 114: 10321. DOI: 10.1063/1.1372713  1
2001 Batista VS, Brumer P. Semiclassical dynamics in the coherent control of nonadiabatic ICN photodissociation Journal of Physical Chemistry A. 105: 2591-2598.  1
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