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Victor S. Batista - Publications

Affiliations: 
Chemistry Yale University, New Haven, CT 
Area:
Theoretical Chemistry
Website:
http://ursula.chem.yale.edu/faculty/batista.html
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333 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
2023 Yang KR, Kyro GW, Batista VS. The landscape of computational approaches for artificial photosynthesis. Nature Computational Science. 3: 504-513. PMID 38177419 DOI: 10.1038/s43588-023-00450-1  0.339
2023 Lyu N, Miano A, Tsioutsios I, Cortiñas RG, Jung K, Wang Y, Hu Z, Geva E, Kais S, Batista VS. Mapping Molecular Hamiltonians into Hamiltonians of Modular cQED Processors. Journal of Chemical Theory and Computation. 19: 6564-6576. PMID 37733472 DOI: 10.1021/acs.jctc.3c00620  0.726
2023 Videla PE, Foguel L, Vaccaro PH, Batista VS. Proton-Tunneling Dynamics along Low-Barrier Hydrogen Bonds: A Full-Dimensional Instanton Study of 6-Hydroxy-2-formylfulvene. The Journal of Physical Chemistry Letters. 6368-6375. PMID 37418693 DOI: 10.1021/acs.jpclett.3c01337  0.716
2023 Wang Y, Mulvihill E, Hu Z, Lyu N, Shivpuje S, Liu Y, Soley MB, Geva E, Batista VS, Kais S. Simulating Open Quantum System Dynamics on NISQ Computers with Generalized Quantum Master Equations. Journal of Chemical Theory and Computation. PMID 37233199 DOI: 10.1021/acs.jctc.3c00316  0.67
2023 Videla PE, Batista VS. Matsubara dynamics approximation for generalized multi-time correlation functions. The Journal of Chemical Physics. 158. PMID 37154285 DOI: 10.1063/5.0146654  0.692
2023 Maschietto F, Morzan UN, Tofoleanu F, Gheeraert A, Chaudhuri A, Kyro GW, Nekrasov P, Brooks B, Loria JP, Rivalta I, Batista VS. Author Correction: Turning up the heat mimics allosteric signaling in imidazole-glycerol phosphate synthase. Nature Communications. 14: 2611. PMID 37147327 DOI: 10.1038/s41467-023-38370-3  0.673
2023 Maschietto F, Morzan UN, Tofoleanu F, Gheeraert A, Chaudhuri A, Kyro GW, Nekrasov P, Brooks B, Loria JP, Rivalta I, Batista VS. Turning up the heat mimics allosteric signaling in imidazole-glycerol phosphate synthase. Nature Communications. 14: 2239. PMID 37076500 DOI: 10.1038/s41467-023-37956-1  0.708
2023 Videla PE, Batista VS. An exact imaginary-time path-integral phase-space formulation of multi-time correlation functions. The Journal of Chemical Physics. 158: 094101. PMID 36889944 DOI: 10.1063/5.0137898  0.676
2023 Chabeda D, Kelly HR, Holland PL, Batista VS. Small, Electron-Donating Substituents Give CO Activation by Permethylpentalene Zirconium Amido Complexes the Upper Hand: A DFT Study of Distortion and Interaction. Inorganic Chemistry. PMID 36752721 DOI: 10.1021/acs.inorgchem.2c03533  0.449
2023 Lyu N, Mulvihill E, Soley MB, Geva E, Batista VS. Tensor-Train Thermo-Field Memory Kernels for Generalized Quantum Master Equations. Journal of Chemical Theory and Computation. PMID 36719350 DOI: 10.1021/acs.jctc.2c00892  0.68
2023 Gebre ST, Kiefer LM, Guo F, Yang KR, Miller C, Liu Y, Kubiak CP, Batista VS, Lian T. Amine Hole Scavengers Facilitate Both Electron and Hole Transfer in a Nanocrystal/Molecular Hybrid Photocatalyst. Journal of the American Chemical Society. PMID 36706437 DOI: 10.1021/jacs.2c13464  0.649
2023 Dong WJ, Xiao Y, Yang KR, Ye Z, Zhou P, Navid IA, Batista VS, Mi Z. Pt nanoclusters on GaN nanowires for solar-asssisted seawater hydrogen evolution. Nature Communications. 14: 179. PMID 36635289 DOI: 10.1038/s41467-023-35782-z  0.336
2022 Zhao Y, Dai S, Yang KR, Cao S, Materna KL, Lant HMC, Kao LC, Feng X, Guo J, Brudvig GW, Flytzani-Stephanopoulos M, Batista VS, Pan X, Wang D. Highly stable preferential carbon monoxide oxidation by dinuclear heterogeneous catalysts. Proceedings of the National Academy of Sciences of the United States of America. 120: e2206850120. PMID 36577066 DOI: 10.1073/pnas.2206850120  0.34
2022 Miller CJ, Brunner FM, Kelly HR, Cheung PL, Torquato NA, Gembicky M, Okuno S, Chan T, Batista VS, Kubiak CP. PM-IRRAS and DFT investigation of the surface orientation of new Ir piano-stool complexes attached to Au(111). Dalton Transactions (Cambridge, England : 2003). PMID 36345597 DOI: 10.1039/d2dt02730e  0.454
2022 Wang J, Shi Y, Reiss K, Maschietto F, Lolis E, Konigsberg WH, Lisi GP, Batista VS. Structural Insights into Binding of Remdesivir Triphosphate within the Replication-Transcription Complex of SARS-CoV-2. Biochemistry. PMID 36044776 DOI: 10.1021/acs.biochem.2c00341  0.575
2022 Soley MB, Videla PE, Nibbering ETJ, Batista VS. Ultrafast Charge Relocation Dynamics in Enol-Keto Tautomerization Monitored with a Local Soft-X-ray Probe. The Journal of Physical Chemistry Letters. 8254-8263. PMID 36018775 DOI: 10.1021/acs.jpclett.2c02037  0.722
2022 Bhattacharyya D, Videla PE, Palasz JM, Tangen I, Meng J, Kubiak CP, Batista VS, Lian T. Sub-Nanometer Mapping of the Interfacial Electric Field Profile Using a Vibrational Stark Shift Ruler. Journal of the American Chemical Society. 144: 14330-14338. PMID 35905473 DOI: 10.1021/jacs.2c05563  0.685
2022 Weng Z, Wu Y, Wang M, Brudvig GW, Batista VS, Liang Y, Feng Z, Wang H. Reply To: Confined molecular catalysts provide an alternative interpretation to the electrochemically reversible demetallation of copper complexes. Nature Communications. 13: 4191. PMID 35869050 DOI: 10.1038/s41467-022-31662-0  0.637
2022 Dahl PJ, Yi SM, Gu Y, Acharya A, Shipps C, Neu J, O'Brien JP, Morzan UN, Chaudhuri S, Guberman-Pfeffer MJ, Vu D, Yalcin SE, Batista VS, Malvankar NS. A 300-fold conductivity increase in microbial cytochrome nanowires due to temperature-induced restructuring of hydrogen bonding networks. Science Advances. 8: eabm7193. PMID 35544567 DOI: 10.1126/sciadv.abm7193  0.795
2022 Flesher DA, Liu J, Wiwczar JM, Reiss K, Yang KR, Wang J, Askerka M, Gisriel CJ, Batista VS, Brudvig GW. Glycerol binding at the narrow channel of photosystem II stabilizes the low-spin S state of the oxygen-evolving complex. Photosynthesis Research. PMID 35322325 DOI: 10.1007/s11120-022-00911-0  0.793
2022 Wang J, Shi Y, Reiss K, Allen B, Maschietto F, Lolis E, Konigsberg WH, Lisi GP, Batista VS. Insights into Binding of Single-Stranded Viral RNA Template to the Replication-Transcription Complex of SARS-CoV-2 for the Priming Reaction from Molecular Dynamics Simulations. Biochemistry. PMID 35199520 DOI: 10.1021/acs.biochem.1c00755  0.517
2022 Kalendra V, Reiss KM, Banerjee G, Ghosh I, Baldansuren A, Batista VS, Brudvig GW, Lakshmi KV. Binding of the substrate analog methanol in the oxygen-evolving complex of photosystem II in the D1-N87A genetic variant of cyanobacteria. Faraday Discussions. PMID 35147155 DOI: 10.1039/d1fd00094b  0.696
2022 Gisriel CJ, Wang J, Liu J, Flesher DA, Reiss KM, Huang HL, Yang KR, Armstrong WH, Gunner MR, Batista VS, Debus RJ, Brudvig GW. High-resolution cryo-electron microscopy structure of photosystem II from the mesophilic cyanobacterium, sp. PCC 6803. Proceedings of the National Academy of Sciences of the United States of America. 119. PMID 34937700 DOI: 10.1073/pnas.2116765118  0.63
2021 Gisriel CJ, Huang HL, Reiss K, Flesher DA, Batista VS, Bryant DA, Brudvig GW, Wang J. Corrigendum to Quantitative assessment of chlorophyll types in cryo-EM maps of photosystem I acclimated to far-red light BBA Advances 1 (2021) 100019. Bba Advances. 1: 100024. PMID 37206888 DOI: 10.1016/j.bbadva.2021.100024  0.505
2021 Gisriel CJ, Huang HL, Reiss KM, Flesher DA, Batista VS, Bryant DA, Brudvig GW, Wang J. Quantitative assessment of chlorophyll types in cryo-EM maps of photosystem I acclimated to far-red light. Bba Advances. 1: 100019. PMID 37082022 DOI: 10.1016/j.bbadva.2021.100019  0.554
2021 Nierzwicki L, East KW, Morzan UN, Arantes PR, Batista VS, Lisi GP, Palermo G. Enhanced specificity mutations perturb allosteric signaling in CRISPR-Cas9. Elife. 10. PMID 34908530 DOI: 10.7554/eLife.73601  0.7
2021 Tomanik M, Xu Z, Guo F, Wang Z, Yang KR, Batista VS, Herzon SB. Development of an Enantioselective Synthesis of (-)-Euonyminol. The Journal of Organic Chemistry. PMID 34784213 DOI: 10.1021/acs.joc.1c02167  0.611
2021 Wang J, Gisriel CJ, Reiss K, Huang HL, Armstrong WH, Brudvig GW, Batista VS. Heterogeneous Composition of Oxygen-Evolving Complexes in Crystal Structures of Dark-Adapted Photosystem II. Biochemistry. PMID 34714055 DOI: 10.1021/acs.biochem.1c00611  0.586
2021 Cody CC, Kelly HR, Mercado BQ, Batista VS, Crabtree RH, Brudvig GW. Distorted Copper(II) Complex with Unusually Short CF···Cu Distances. Inorganic Chemistry. PMID 34546058 DOI: 10.1021/acs.inorgchem.1c01958  0.424
2021 Wang J, Maschietto F, Guberman-Pfeffer MJ, Reiss K, Allen B, Xiong Y, Lolis E, Batista VS. Computational insights into the membrane fusion mechanism of SARS-CoV-2 at the cellular level. Computational and Structural Biotechnology Journal. 19: 5019-5028. PMID 34540146 DOI: 10.1016/j.csbj.2021.08.053  0.52
2021 Chen E, Reiss K, Shah D, Manjula R, Allen B, Murphy EL, Murphy JW, Batista VS, Bhandari V, Lolis EJ, Lisi GP. A Structurally Preserved Allosteric Site in the MIF Superfamily Affects Enzymatic Activity and CD74 Activation in D-dopachrome Tautomerase. The Journal of Biological Chemistry. 101061. PMID 34384784 DOI: 10.1016/j.jbc.2021.101061  0.565
2021 Bhattacharyya D, Videla PE, Cattaneo M, Batista VS, Lian T, Kubiak CP. Vibrational Stark shift spectroscopy of catalysts under the influence of electric fields at electrode-solution interfaces. Chemical Science. 12: 10131-10149. PMID 34377403 DOI: 10.1039/d1sc01876k  0.702
2021 Wang J, Reiss K, Shi Y, Lolis E, Lisi GP, Batista VS. Mechanism of Inhibition of the Reproduction of SARS-CoV-2 and Viruses by Remdesivir. Biochemistry. PMID 34110129 DOI: 10.1021/acs.biochem.1c00292  0.501
2021 Yang KR, Lakshmi KV, Brudvig GW, Batista VS. Is Deprotonation of the Oxygen-Evolving Complex of Photosystem II during the S → S Transition Suppressed by Proton Quantum Delocalization? Journal of the American Chemical Society. PMID 34029102 DOI: 10.1021/jacs.1c00633  0.612
2021 Kaur D, Zhang Y, Reiss KM, Mandal M, Brudvig GW, Batista VS, Gunner MR. Proton exit pathways surrounding the oxygen evolving complex of photosystem II. Biochimica Et Biophysica Acta. Bioenergetics. 1862: 148446. PMID 33964279 DOI: 10.1016/j.bbabio.2021.148446  0.57
2021 Shipps C, Kelly HR, Dahl PJ, Yi SM, Vu D, Boyer D, Glynn C, Sawaya MR, Eisenberg D, Batista VS, Malvankar NS. Intrinsic electronic conductivity of individual atomically resolved amyloid crystals reveals micrometer-long hole hopping via tyrosines. Proceedings of the National Academy of Sciences of the United States of America. 118. PMID 33372136 DOI: 10.1073/pnas.2014139118  0.463
2020 Pattengale B, Freeze JG, Guberman-Pfeffer MJ, Okabe R, Ostresh S, Chaudhuri S, Batista VS, Schmuttenmaer CA. A conductive metal-organic framework photoanode. Chemical Science. 11: 9593-9603. PMID 34094225 DOI: 10.1039/d0sc04302h  0.805
2020 Jung KA, Videla PE, Batista VS. Ring-polymer, centroid, and mean-field approximations to multi-time Matsubara dynamics. The Journal of Chemical Physics. 153: 124112. PMID 33003707 DOI: 10.1063/5.0021843  0.778
2020 He Y, Guo F, Yang KR, Heinlein JA, Bamonte SM, Fee JJ, Hu S, Suib SL, Haller GL, Batista VS, Pfefferle LD. In situ Identification of Reaction Intermediates and Mechanistic Understandings of Methane Oxidation over Hematite: A Combined Experimental and Theoretical Study. Journal of the American Chemical Society. PMID 32935987 DOI: 10.1021/Jacs.0C07179  0.743
2020 Ghosh I, Banerjee G, Reiss K, Kim CJ, Debus RJ, Batista VS, Brudvig GW. D1-S169A substitution of photosystem II reveals a novel S-state structure. Biochimica Et Biophysica Acta. Bioenergetics. 148301. PMID 32860756 DOI: 10.1016/J.Bbabio.2020.148301  0.618
2020 Yalcin SE, O'Brien JP, Gu Y, Reiss K, Yi SM, Jain R, Srikanth V, Dahl PJ, Huynh W, Vu D, Acharya A, Chaudhuri S, Varga T, Batista VS, Malvankar NS. Electric field stimulates production of highly conductive microbial OmcZ nanowires. Nature Chemical Biology. PMID 32807967 DOI: 10.1038/S41589-020-0623-9  0.76
2020 Hu G, Jiang JJ, Kelly HR, Matula AJ, Wu Y, Romano N, Mercado BQ, Wang H, Batista VS, Crabtree RH, Brudvig GW. Surprisingly big linker-dependence of activity and selectivity in CO reduction by an iridium(i) pincer complex. Chemical Communications (Cambridge, England). 56: 9126-9129. PMID 32779668 DOI: 10.1039/D0Cc03207G  0.783
2020 Tong Z, Videla PE, Jung KA, Batista VS, Sun X. Two-dimensional Raman spectroscopy of Lennard-Jones liquids via ring-polymer molecular dynamics. The Journal of Chemical Physics. 153: 034117. PMID 32716164 DOI: 10.1063/5.0015436  0.789
2020 Morzan UN, Videla PE, Soley MB, Nibbering ETJ, Batista VS. Vibronic Dynamics of Photodissociating ICN from Simulations of Ultrafast X-Ray Absorption Spectroscopy. Angewandte Chemie (International Ed. in English). PMID 32691867 DOI: 10.1002/Anie.202007192  0.789
2020 Wang J, Perez-Cruet JM, Huang HL, Reiss K, Gisriel CJ, Banerjee G, Kaur D, Ghosh I, Dziarski A, Gunner MR, Batista VS, Brudvig GW. Identification of a Na+-Binding Site Near the Oxygen-Evolving Complex of Spinach Photosystem II. Biochemistry. PMID 32650633 DOI: 10.1021/Acs.Biochem.0C00303  0.598
2020 Montgomery MJ, Sugak NV, Yang KR, Rogers JM, Kube SA, Ratinov AC, Schroers J, Batista VS, Pfefferle LD. Semiconductor-to-conductor transition in 2D copper(ii) oxide nanosheets through surface sulfur-functionalization. Nanoscale. PMID 32613999 DOI: 10.1039/D0Nr02208J  0.625
2020 Acharya A, Stockmann J, Beyer L, Rudack T, Nabers A, Gumbart JC, Gerwert K, Batista VS. The Effect of (-)-Epigallocatechin-3-Gallate on the Amyloid-β Secondary Structure. Biophysical Journal. PMID 32579965 DOI: 10.1016/J.Bpj.2020.05.033  0.692
2020 Pantouris G, Khurana L, Ma A, Skeens E, Reiss K, Batista VS, Lisi GP, Lolis EJ. Regulation of MIF Enzymatic Activity by an Allosteric Site at the Central Solvent Channel. Cell Chemical Biology. PMID 32433911 DOI: 10.1016/J.Chembiol.2020.05.001  0.596
2020 Beaumont V, Reiss K, Qu Z, Allen B, Batista VS, Loria JP. The allosteric impact of the variable insert loop in Vaccinia H1-related (VHR) phosphatase. Biochemistry. PMID 32348128 DOI: 10.1021/Acs.Biochem.0C00245  0.591
2020 Zarrabi N, Seetharaman S, Chaudhuri S, Holzer N, Batista VS, van der Est A, D'Souza F, Poddutoori PK. Decelerating Charge Recombination Using Fluorinated Porphyrins in N,N-bis(3,4,5-trimethoxyphenyl)aniline - Aluminum(III) Porphyrin - Fullerene Reaction Center Models. Journal of the American Chemical Society. PMID 32343561 DOI: 10.1021/Jacs.0C01574  0.524
2020 Reiss K, Batista VS, Loria JP. Allosteric Control of Enzyme Activity: From Ancient Origins to Recent Gene-Editing Technologies. Biochemistry. PMID 32324383 DOI: 10.1021/Acs.Biochem.0C00275  0.543
2020 Cattaneo M, Guo F, Kelly HR, Videla PE, Kiefer L, Gebre S, Ge A, Liu Q, Wu S, Lian T, Batista VS. Robust Binding of Disulfide-Substituted Rhenium Bipyridyl Complexes for CO Reduction on Gold Electrodes. Frontiers in Chemistry. 8: 86. PMID 32117901 DOI: 10.3389/Fchem.2020.00086  0.807
2020 Wang CS, Curtis JC, Lester BJ, Zhang Y, Gao YY, Freeze J, Batista VS, Vaccaro PH, Chuang IL, Frunzio L, Jiang L, Girvin S, Schoelkopf RJ. Efficient Multiphoton Sampling of Molecular Vibronic Spectra on a Superconducting Bosonic Processor Physical Review X. 10. DOI: 10.1103/Physrevx.10.021060  0.789
2020 Pattengale B, Freeze JG, Guberman-Pfeffer MJ, Okabe R, Ostresh S, Chaudhuri S, Batista VS, Schmuttenmaer CA. A conductive metal–organic framework photoanode Chemical Science. 11: 9593-9603. DOI: 10.1039/D0Sc04302H  0.77
2020 Acharya A, Stockmann J, Beyer L, Nabers A, Gerwert K, Gumbart JC, Batista VS. The Effect of (-)-Epigallocatechin-3-Gallate on the Aβ Secondary Structure Biophysical Journal. 118: 47a. DOI: 10.1016/J.Bpj.2019.11.437  0.664
2020 Lakshmi K, Kalendra V, Banerjee G, Ghosh I, Yang K, Batista VS, Brudvig GW. The Mechanism of Substrate Delivery and Activation in the Solar Water Oxidation Reaction of Photosystem II Biophysical Journal. 118: 610a. DOI: 10.1016/J.Bpj.2019.11.3292  0.594
2019 East KW, Newton JC, Morzan UN, Narkhede Y, Acharya A, Skeens E, Jogl G, Batista VS, Palermo G, Lisi GP. Allosteric Motions of the CRISPR-Cas9 HNH Nuclease Probed by NMR and Molecular Dynamics. Journal of the American Chemical Society. PMID 31885264 DOI: 10.2210/Pdb6O56/Pdb  0.783
2019 East KW, Skeens E, Cui JY, Belato HB, Mitchell B, Hsu R, Batista VS, Palermo G, Lisi GP. NMR and computational methods for molecular resolution of allosteric pathways in enzyme complexes. Biophysical Reviews. PMID 31838649 DOI: 10.1007/S12551-019-00609-Z  0.341
2019 Mesa CA, Francàs L, Yang KR, Garrido-Barros P, Pastor E, Ma Y, Kafizas A, Rosser TE, Mayer MT, Reisner E, Grätzel M, Batista VS, Durrant JR. Multihole water oxidation catalysis on haematite photoanodes revealed by operando spectroelectrochemistry and DFT. Nature Chemistry. PMID 31636394 DOI: 10.1038/S41557-019-0347-1  0.465
2019 Amin M, Kaur D, Yang KR, Wang J, Mohamed Z, Brudvig GW, Gunner MR, Batista V. Thermodynamics of the S-to-S state transition of the oxygen-evolving complex of photosystem II. Physical Chemistry Chemical Physics : Pccp. PMID 31517382 DOI: 10.1039/C9Cp02308A  0.461
2019 He Y, Yang KR, Yu Z, Fishman ZS, Achola LA, Tobin ZM, Heinlein JA, Hu S, Suib SL, Batista VS, Pfefferle LD. Catalytic manganese oxide nanostructures for the reverse water gas shift reaction. Nanoscale. PMID 31461104 DOI: 10.1039/C9Nr06078B  0.62
2019 Haag F, Ahmed L, Reiss K, Block E, Batista VS, Krautwurst D. Copper-mediated thiol potentiation and mutagenesis-guided modeling suggest a highly conserved copper-binding motif in human OR2M3. Cellular and Molecular Life Sciences : Cmls. PMID 31435697 DOI: 10.1007/S00018-019-03279-Y  0.704
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  0.787
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  0.782
2019 Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes G, Batista V, Bhattacharyya K, Bisquert J, Crawford D, Cuk T, Dickson R, Fairbrother H, Forsyth M, Fourkas J, Geiger F, et al. The Periodic Table. The Journal of Physical Chemistry. A. 123: 5837-5848. PMID 31315402 DOI: 10.1021/Acs.Jpca.9B03461  0.338
2019 Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes G, Batista V, Bhattacharyya K, Bisquert J, Crawford D, Cuk T, Dickson R, Fairbrother H, Forsyth M, Fourkas J, Geiger F, et al. The Periodic Table. The Journal of Physical Chemistry. B. 123: 5973-5984. PMID 31315401 DOI: 10.1021/Acs.Jpcb.9B03463  0.338
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  0.704
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  0.779
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  0.799
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  0.697
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  0.788
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  0.686
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  0.605
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  0.792
2019 Reiss K, Morzan U, Grigas A, Batista V. Water Network Dynamics Next to the Oxygen-Evolving Complex of Photosystem II Inorganics. 7: 39. DOI: 10.3390/inorganics7030039  0.781
2019 Schatz GC, McCoy AB, Shea J, Murphy CJ, Scholes G, Batista V, Bhattacharyya K, Bisquert J, Crawford D, Cuk T, Dickson R, Fairbrother H, Forsyth M, Fourkas J, Geiger F, et al. The JPC Periodic Table The Journal of Physical Chemistry C. 123: 17063-17074. DOI: 10.1021/Acs.Jpcc.9B03462  0.338
2019 Oliboni RS, Yan H, Fan H, Abraham B, Avenoso JP, Galoppini E, Batista VS, Gundlach L, Rego LGC. Vibronic Effects in the Ultrafast Interfacial Electron Transfer of Perylene-Sensitized TiO2 Surfaces Journal of Physical Chemistry C. 123: 12599-12607. DOI: 10.1021/Acs.Jpcc.9B02106  0.38
2019 Martinez JF, La Porte NT, Chaudhuri S, Sinopoli A, Bae YJ, Sohail M, Batista VS, Wasielewski MR. Effect of Electronic Coupling on Electron Transfer Rates from Photoexcited Naphthalenediimide Radical Anion to Re(bpy)(CO)3X The Journal of Physical Chemistry C. 123: 10178-10190. DOI: 10.1021/Acs.Jpcc.8B12264  0.507
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  0.303
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  0.788
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  0.703
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  0.796
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  0.572
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  0.459
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  0.613
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  0.309
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  0.789
2018 Matheu R, Ghaderian A, Francas L, Chernev P, Ertem M, Benet-Buchholz J, Batista V, Haumann M, Gimbert-Suriñach C, Sala X, Llobet A. The Behavior of the Ru-bda Water Oxidation Catalysts at Low Oxidation States. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29897655 DOI: 10.1002/Chem.201801236  0.651
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  0.465
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: 10.2210/Pdb6Bg6/Pdb  0.607
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  0.582
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  0.789
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  0.68
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  0.771
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  0.448
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  0.442
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  0.445
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  0.722
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  0.707
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  0.687
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  0.612
2018 Bé AG, Chase HM, Liu Y, Upshur MA, Zhang Y, Tuladhar A, Chase ZA, Bellcross AD, Wang H, Wang Z, Batista VS, Martin ST, Thomson RJ, Geiger FM. Atmospheric β-Caryophyllene-Derived Ozonolysis Products at Interfaces Acs Earth and Space Chemistry. 3: 158-169. DOI: 10.1021/Acsearthspacechem.8B00156  0.555
2018 Jiang J, Matula AJ, Swierk JR, Romano N, Wu Y, Batista VS, Crabtree RH, Lindsey JS, Wang H, Brudvig GW. Unusual Stability of a Bacteriochlorin Electrocatalyst under Reductive Conditions. A Case Study on CO2 Conversion to CO Acs Catalysis. 8: 10131-10136. DOI: 10.1021/Acscatal.8B02991  0.766
2018 Rudshteyn B, Fisher KJ, Lant HMC, Yang KR, Mercado BQ, Brudvig GW, Crabtree RH, Batista VS. Water-Nucleophilic Attack Mechanism for the CuII(pyalk)2Water-Oxidation Catalyst Acs Catalysis. 8: 7952-7960. DOI: 10.1021/Acscatal.8B02466  0.74
2018 Zarrabi N, Agatemor C, Lim GN, Matula AJ, Bayard BJ, Batista VS, D’Souza F, Poddutoori PK. 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. 123: 131-143. DOI: 10.1021/Acs.Jpcc.8B09500  0.789
2018 Vanselous H, Videla PE, Batista VS, Petersen PB. Distinct Binding of Rhenium Catalysts on Nanostructured and Single-Crystalline TiO2Surfaces Revealed by Two-Dimensional Sum Frequency Generation Spectroscopy The Journal of Physical Chemistry C. 122: 26018-26031. DOI: 10.1021/Acs.Jpcc.8B08423  0.739
2018 Ge A, Videla PE, Rudshteyn B, Liu Q, Batista VS, Lian T. Dopant-Dependent SFG Response of Rhenium CO2 Reduction Catalysts Chemisorbed on SrTiO3 (100) Single Crystals The Journal of Physical Chemistry C. 122: 13944-13952. DOI: 10.1021/Acs.Jpcc.8B01123  0.799
2018 Jiang J, Spies JA, Swierk JR, Matula AJ, Regan KP, Romano N, Brennan BJ, Crabtree RH, Batista VS, Schmuttenmaer CA, Brudvig GW. Direct Interfacial Electron Transfer from High-Potential Porphyrins into Semiconductor Surfaces: A Comparison of Linkers and Anchoring Groups The Journal of Physical Chemistry C. 122: 13529-13539. DOI: 10.1021/Acs.Jpcc.7B12405  0.804
2018 La Porte NT, Martinez JF, Chaudhuri S, Hedström S, Batista VS, Wasielewski MR. Photoexcited radical anion super-reductants for solar fuels catalysis Coordination Chemistry Reviews. 361: 98-119. DOI: 10.1016/J.Ccr.2018.01.018  0.539
2018 Matheu R, Ghaderian A, Francàs L, Chernev P, Ertem MZ, Benet-Buchholz J, Batista VS, Haumann M, Gimbert-Suriñach C, Sala X, Llobet A. Cover Feature: Behavior of Ru-bda Water-Oxidation Catalysts in Low Oxidation States (Chem. Eur. J. 49/2018) Chemistry - a European Journal. 24: 12736-12736. DOI: 10.1002/Chem.201803661  0.631
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  0.734
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  0.72
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  0.758
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  0.724
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  0.735
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  0.787
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  0.746
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  0.769
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  0.752
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  0.764
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  0.733
2017 Garrido-Barros P, Gimbert-Suriñach C, Moonshiram D, Picón A, Monge P, Batista VS, Llobet A. Electronic π-delocalization Boosts Catalytic Water Oxidation by Cu(II) Molecular Catalysts Heterogenized on Graphene Sheets. Journal of the American Chemical Society. PMID 28853285 DOI: 10.1021/Jacs.7B06828  0.321
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  0.612
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  0.581
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  0.796
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  0.458
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  0.777
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  0.721
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  0.707
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  0.598
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  0.709
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  0.568
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  0.659
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  0.737
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  0.627
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  0.722
2017 Rudshteyn B, Vibbert HB, May R, Wasserman E, Warnke I, Hopkins MD, Batista VS. Thermodynamic and Structural Factors That Influence the Redox Potentials of Tungsten–Alkylidyne Complexes Acs Catalysis. 7: 6134-6143. DOI: 10.1021/Acscatal.7B01636  0.705
2017 Wu Y, Rudshteyn B, Zhanaidarova A, Froehlich JD, Ding W, Kubiak CP, Batista VS. Electrode-Ligand Interactions Dramatically Enhance CO2 Conversion to CO by the [Ni(cyclam)](PF6)2 Catalyst Acs Catalysis. 7: 5282-5288. DOI: 10.1021/Acscatal.7B01109  0.787
2017 Lee SH, Regan KP, Hedström S, Matula AJ, Chaudhuri S, Crabtree RH, Batista VS, Schmuttenmaer CA, Brudvig GW. Linker Length-Dependent Electron-Injection Dynamics of Trimesitylporphyrins on SnO2 Films The Journal of Physical Chemistry C. 121: 22690-22699. DOI: 10.1021/Acs.Jpcc.7B07855  0.798
2017 Hedström S, Matula AJ, Batista VS. Charge Transport and Rectification in Donor–Acceptor Dyads The Journal of Physical Chemistry C. 121: 19053-19062. DOI: 10.1021/Acs.Jpcc.7B05749  0.789
2017 Ge A, Videla PE, Lee GL, Rudshteyn B, Song J, Kubiak CP, Batista VS, Lian T. Interfacial Structure and Electric Field Probed by in Situ Electrochemical Vibrational Stark Effect Spectroscopy and Computational Modeling The Journal of Physical Chemistry C. 121: 18674-18682. DOI: 10.1021/Acs.Jpcc.7B05563  0.791
2017 Lim GN, Hedström S, Jung KA, Smith PAD, Batista VS, D’Souza F, van der Est A, Poddutoori PK. Interfacial Electron Transfer Followed by Photooxidation in N,N-Bis(p-anisole)aminopyridine–Aluminum(III) Porphyrin–Titanium(IV) Oxide Self-Assembled Photoanodes The Journal of Physical Chemistry C. 121: 14484-14497. DOI: 10.1021/Acs.Jpcc.7B04197  0.713
2017 Zhong Y, Yang KR, Liu W, He P, Batista V, Wang H. Mechanistic Insights into Surface Chemical Interactions between Lithium Polysulfides and Transition Metal Oxides The Journal of Physical Chemistry C. 121: 14222-14227. DOI: 10.1021/Acs.Jpcc.7B04170  0.594
2017 Rudshteyn B, Negre CFA, Oliboni RS, Monti A, Chen J, Crabtree RH, Rego LGC, Batista VS. Inferring Protonation States of Hydroxamate Adsorbates on TiO2 Surfaces The Journal of Physical Chemistry C. 121: 11985-11990. DOI: 10.1021/Acs.Jpcc.7B01272  0.714
2017 Chaudhuri S, Rudshteyn B, Prémont-Schwarz M, Pines D, Pines E, Huppert D, Nibbering ET, Batista VS. Ultrafast photo-induced charge transfer of 1-naphthol and 2-naphthol to halocarbon solvents Chemical Physics Letters. 683: 49-56. DOI: 10.1016/J.Cplett.2017.03.080  0.761
2017 Chase HM, Chen S, Fu L, Upshur MA, Rudshteyn B, Thomson RJ, Wang H, Batista VS, Geiger FM. Orientations of nonlocal vibrational modes from combined experimental and theoretical sum frequency spectroscopy Chemical Physics Letters. 683: 199-204. DOI: 10.1016/J.Cplett.2017.01.015  0.758
2017 Wu Y, Rudshteyn B, Warnke I, Xiao D, Batista VS. Mechanistic study of CO/CO2 conversion catalyzed by a biomimetic Ni(II)-iminothiolate complex International Journal of Quantum Chemistry. 118: e25555. DOI: 10.1002/Qua.25555  0.77
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  0.77
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  0.752
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  0.679
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  0.595
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  0.793
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  0.585
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  0.798
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  0.797
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  0.782
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  0.728
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  0.795
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  0.674
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  0.788
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  0.701
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  0.8
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  0.745
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  0.56
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  0.323
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  0.76
2016 Maurer RJ, Askerka M, Batista VS, Tully JC. Ab initiotensorial electronic friction for molecules on metal surfaces: Nonadiabatic vibrational relaxation Physical Review B. 94. DOI: 10.1103/Physrevb.94.115432  0.79
2016 Koenigsmann C, Ding W, Koepf M, Batra A, Venkataraman L, Negre CFA, Brudvig GW, Crabtree RH, Batista VS, Schmuttenmaer CA. Structure–function relationships in single molecule rectification by N-phenylbenzamide derivatives New Journal of Chemistry. 40: 7373-7378. DOI: 10.1039/C6Nj00870D  0.725
2016 Bloomfield AJ, Chaudhuri S, Mercado BQ, Batista VS, Crabtree RH. Facile solvolysis of a surprisingly twisted tertiary amide New Journal of Chemistry. 40: 1974-1981. DOI: 10.1039/C5Nj02449H  0.508
2016 Materna KL, Rudshteyn B, Brennan BJ, Kane MH, Bloomfield AJ, Huang DL, Shopov DY, Batista VS, Crabtree RH, Brudvig GW. Heterogenized Iridium Water-Oxidation Catalyst from a Silatrane Precursor Acs Catalysis. 6: 5371-5377. DOI: 10.1021/Acscatal.6B01101  0.7
2016 Jiang J, Swierk JR, Materna KL, Hedström S, Lee SH, Crabtree RH, Schmuttenmaer CA, Batista VS, Brudvig GW. High-Potential Porphyrins Supported on SnO2 and TiO2 Surfaces for Photoelectrochemical Applications The Journal of Physical Chemistry C. 120: 28971-28982. DOI: 10.1021/Acs.Jpcc.6B10350  0.338
2016 Bao J, Gundlach L, Yu Z, Benedict JB, Snoeberger RC, Batista VS, Coppens P, Piotrowiak P. Hot Hole Hopping in a Polyoxotitanate Cluster Terminated with Catechol Electron Donors Journal of Physical Chemistry C. 120: 20006-20015. DOI: 10.1021/Acs.Jpcc.6B06042  0.754
2016 Ge A, Rudshteyn B, Psciuk BT, Xiao D, Song J, Anfuso CL, Ricks AM, Batista VS, Lian T. Surface-Induced Anisotropic Binding of a Rhenium CO2-Reduction Catalyst on Rutile TiO2(110) Surfaces Journal of Physical Chemistry C. 120: 20970-20977. DOI: 10.1021/Acs.Jpcc.6B03165  0.795
2016 Ho J, Psciuk BT, Chase HM, Rudshteyn B, Upshur MA, Fu L, Thomson RJ, Wang HF, Geiger FM, Batista VS. Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulations Reveal a Rotationally Fluid Adsorption State of α-Pinene on Silica Journal of Physical Chemistry C. 120: 12578-12589. DOI: 10.1021/Acs.Jpcc.6B03158  0.785
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  0.795
2016 Kar S, Sizochenko N, Ahmed L, Batista VS, Leszczynski J. 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. 26: 677-691. DOI: 10.1016/J.Nanoen.2016.06.011  0.649
2016 Bonvicini A, Demoulin B, Altavilla SF, Nenov A, El-Tahawy MMT, Segarra-Martí J, Giussani A, Batista VS, Garavelli M, Rivalta I. Ultraviolet vision: photophysical properties of the unprotonated retinyl Schiff base in the Siberian hamster cone pigment Theoretical Chemistry Accounts. 135. DOI: 10.1007/S00214-016-1869-X  0.34
2016 Lakkaraju PS, Askerka M, Beyer H, Ryan CT, Dobbins T, Bennett C, Kaczur JJ, Batista VS. Formate to Oxalate: A Crucial Step for the Conversion of Carbon Dioxide into Multi-carbon Compounds Chemcatchem. 8: 3453-3457. DOI: 10.1002/Cctc.201600765  0.725
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  0.806
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  0.797
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  0.787
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  0.773
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  0.747
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  0.803
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  0.781
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  0.666
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  0.705
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  0.786
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  0.793
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  0.75
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  0.725
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  0.788
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  0.798
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  0.65
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  0.368
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  0.628
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  0.413
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  0.681
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  0.649
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  0.74
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  0.455
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  0.756
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  0.739
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  0.8
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  0.798
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  0.735
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  0.8
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  0.619
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  0.556
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  0.727
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  0.533
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  0.805
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  0.696
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  0.729
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  0.746
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  0.766
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  0.699
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  0.322
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  0.319
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.  0.764
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  0.604
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  0.305
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  0.478
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  0.806
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  0.313
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  0.481
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  0.315
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  0.662
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  0.342
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  0.726
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  0.354
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  0.497
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  0.798
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  0.406
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  0.58
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  0.758
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  0.726
2013 Messina F, Prémont-Schwarz M, Braem O, Xiao D, Batista VS, Nibbering ETJ, Chergui M. Inside Back Cover: Ultrafast Solvent-Assisted Electronic Level Crossing in 1-Naphthol (Angew. Chem. Int. Ed. 27/2013) Angewandte Chemie International Edition. 52: 7043-7043. DOI: 10.1002/Anie.201304256  0.481
2013 Messina F, Prémont-Schwarz M, Braem O, Xiao D, Batista VS, Nibbering ETJ, Chergui M. Innenrücktitelbild: Ultrafast Solvent-Assisted Electronic Level Crossing in 1-Naphthol (Angew. Chem. 27/2013) Angewandte Chemie. 125: 7181-7181. DOI: 10.1002/Ange.201304256  0.478
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  0.32
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  0.727
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  0.747
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  0.412
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  0.703
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  0.729
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  0.517
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  0.516
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  0.707
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  0.728
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  0.54
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  0.728
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  0.355
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  0.307
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  0.534
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  0.741
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  0.518
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  0.731
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  0.622
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  0.643
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  0.642
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  0.772
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  0.782
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  0.714
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  0.383
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  0.729
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  0.329
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  0.76
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  0.354
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  0.746
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  0.803
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  0.753
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  0.761
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  0.653
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.  0.739
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  0.302
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  0.789
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  0.765
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  0.778
2009 Kim J, Wu Y, Brédas JL, Batista V. Quantum dynamics of the excited-state intramolecular proton transfer in 2-(2'-Hydroxyphenyl)benzothiazole Israel Journal of Chemistry. 49: 187-197. DOI: 10.1560/Ijc.49.2.187  0.694
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  0.761
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  0.713
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  0.794
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.  0.697
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  0.799
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  0.754
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  0.801
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  0.783
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  0.794
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  0.785
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  0.773
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  0.79
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  0.326
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  0.4
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  0.785
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  0.543
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  0.395
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  0.695
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  0.785
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  0.74
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  0.779
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  0.564
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  0.316
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  0.437
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  0.78
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  0.806
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  0.577
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  0.815
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  0.675
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  0.485
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  0.671
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  0.582
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  0.682
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  0.807
2003 Wu Y, Batista VS. Erratum: “Matching-pursuit for simulations of quantum processes” [J. Chem. Phys. 118, 6720 (2003)] The Journal of Chemical Physics. 119: 7606-7606. DOI: 10.1063/1.1607316  0.653
2003 Wu Y, Batista VS. Matching-pursuit for simulations of quantum processes Journal of Chemical Physics. 118: 6720-6724. DOI: 10.1063/1.1560636  0.674
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 DOI: 10.1103/Physrevlett.89.143201  0.544
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  0.501
2002 Batista VS, Brumer P. Erratum: Coherent Control in the Presence of Intrinsic Decoherence: Proton Transfer in Large Molecular Systems [Phys. Rev. Lett.PRLTAO0031-900789, 143201 (2002)] Physical Review Letters. 89. DOI: 10.1103/Physrevlett.89.249903  0.517
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  0.311
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  0.69
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  0.508
2001 Batista VS, Brumer P. Semiclassical dynamics in the coherent control of nonadiabatic ICN photodissociation Journal of Physical Chemistry A. 105: 2591-2598. DOI: 10.1021/Jp0035939  0.516
2000 Coronado EA, Batista VS, Miller WH. Nonadiabatic photodissociation dynamics ofICNin the à continuum: A semiclassical initial value representation study The Journal of Chemical Physics. 112: 5566-5575. DOI: 10.1063/1.481130  0.341
2000 Coronado EA, Batista VS, Miller WH. Nonadiabatic photodissociation dynamics of ICN in the à continuum: A semiclassical initial value representation study Journal of Chemical Physics. 112: 5566-5575. DOI: 10.1063/1.481130  0.487
2000 Guallar V, Batista VS, Miller WH. Semiclassical molecular dynamics simulations of intramolecular proton transfer in photoexcited 2-(2′-hydroxyphenyl)-oxazole Journal of Chemical Physics. 113: 9510-9522. DOI: 10.1063/1.1321049  0.505
1999 Guallar V, Batista VS, Miller WH. Semiclassical molecular dynamics simulations of excited state double-proton transfer in 7-azaindole dimers The Journal of Chemical Physics. 110: 9922-9936. DOI: 10.1063/1.478866  0.409
1999 Guallar V, Batista VS, Miller WH. Semiclassical molecular dynamics simulations of excited state double-proton transfer in 7-azaindole dimers Journal of Chemical Physics. 110: 9922-9936. DOI: 10.1063/1.478866  0.51
1999 Batista VS, Coker DF. Erratum: “On nonadiabatic molecular dynamics simulations of the photofragmentation and geminate recombination dynamics in size-selected I2−⋅Arn cluster ions” [J. Chem. Phys. 106, 7102 (1997)] The Journal of Chemical Physics. 110: 6583-6584. DOI: 10.1063/1.478561  0.543
1999 Zanni MT, Batista VS, Greenblatt BJ, Miller WH, Neumark DM. Femtosecond photoelectron spectroscopy of the I- 2 anion: Characterization of the Ã′ 2Πg,1/2 excited state Journal of Chemical Physics. 110: 3748-3755. DOI: 10.1063/1.478264  0.466
1999 Batista VS, Zanni MT, Greenblatt BJ, Neumark DM, Miller WH. Femtosecond photoelectron spectroscopy of the I- 2 anion: A semiclassical molecular dynamics simulation method Journal of Chemical Physics. 110: 3736-3747. DOI: 10.1063/1.478263  0.504
1998 Batista VS, Miller WH. Semiclassical molecular dynamics simulations of ultrafast photodissociation dynamics associated with the Chappuis band of ozone The Journal of Chemical Physics. 108: 498-510. DOI: 10.1063/1.475413  0.504
1997 Batista VS, Coker DF. Nonadiabatic molecular dynamics simulation of ultrafast pump-probe experiments on I2 in solid rare gases The Journal of Chemical Physics. 106: 6923-6941. DOI: 10.1063/1.473717  0.629
1996 Batista VS, Coker DF. Nonadiabatic molecular dynamics simulation of photodissociation and geminate recombination of I2liquid xenon The Journal of Chemical Physics. 105: 4033-4054. DOI: 10.1063/1.472277  0.639
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