The Batista Group

Publications

  1. arXiv:2411.12049 [quant-ph] (2024) qHEOM: A Quantum Algorithm for Simulating Non-Markovian Quantum Dynamics Using the Hierarchical Equations of Motion, by Xiaohan Dan, Eitan Geva, Victor S. Batista
    (further additional information)

  2. Nat. Commun. 15, 9519 (2024) Structure of a biohybrid photosystem I-platinum nanoparticle solar fuel catalyst, by Christopher J. Gisriel, Tirupathi Malavath, Tianyin Qiu, Jan Paul Menzel, Victor S. Batista, Gary W. Brudvig and Lisa M. Utschig

  3. arXiv:2410.18910 (2024) Characterizing conical intersections of nucleobases on quantum computers, by Yuchen Wang, Cameron Cianci, Irma Avdic, Rishab Dutta, Samuel Warren, Brandon Allen, Nam P. Vu, Lea F. Santos, Victor S. Batista, and David A. Mazziotti

  4. arXiv:2409.15645 (2024) Quantum Machine Learning in Drug Discovery: Applications in Academia and Pharmaceutical Industries, by Anthony M. Smaldone, Yu Shee, Gregory W. Kyro, Chuzhi Xu, Nam P. Vu, Rishab Dutta, Marwa H. Farag, Alexey Galda, Sandeep Kumar, Elica Kyoseva, Victor S. Batista

  5. arXiv:2409.13114 (2024) A Roadmap for Simulating Chemical Dynamics on a Parametrically Driven Bosonic Quantum Device, by Delmar G. A. Cabral, Pouya Khazaei, Brandon C. Allen, Pablo E. Videla, Max Schäfer, Rodrigo G. Cortiñas, Alejandro Cros Carrillo de Albornoz, Jorge Chávez-Carlos, Lea F. Santos, Eitan Geva, and Victor S. Batista
    (further additional information)

  6. arXiv:2409.13113 (2024) Oscillatory dissipative tunneling in an asymmetric double-well potential, by Alejandro Cros Carrillo de Albornoz, Rodrigo G. Cortiñas, Max Schäfer, Nicholas E. Frattini, Brandon Allen, Delmar G. A. Cabral, Pablo E. Videla, Pouya Khazaei, Eitan Geva, Victor S. Batista, and Michel H. Devoret

  7. bioRxiv 2024.09.05.611520 (2024) Dynamic and structural insights into allosteric regulation on MKP5 a dual-specificity phosphatase, by Erin Skeens, Federica Maschietto, Manjula Ramu, Shanelle Shillingford, Elias J Lolis, Victor S Batista, Anton M Bennett, George P Lisi

  8. J. Phys. Chem. B (2024) Similarity Metrics for Subcellular Analysis of FRET Microscopy Videos, by Michael J. Burke, Victor S. Batista, and Caitlin M. Davis
    (additional information)

  9. ACS Catal., 14, 13314−13323 (2024) Photoinduced Surface Oxidation of GaN Nanowires Facilitates Hydrogen Evolution, by Jan Paul Menzel, Wan Jae Dong, Elijah Gruszecki, Ke R. Yang, Zetian Mi, and Victor S. Batista
    (additional information)

  10. J. Phys. Chem. Lett., 15, 7788−7792 (2024) Modeling Electrochemical Vacancy Regeneration in Single-Walled Carbon Nanotubes, by Jana Jelušić, Jan Paul Menzel, Quentin C. Bertrand, Robert H. Crabtree, Hailiang Wang, Gary W. Brudvig, and Victor S. Batista
    (additional information)

  11. arXiv:2407.14590 [quant-ph] (2024) Quantum sensing in an exciton-polariton condensate, by Jorge Chávez-Carlos, Daniela Garrido-Ramírez, A. J. Vega Carmona, Victor S. Batista, Francisco Pérez-Bernal, Carlos A. Trallero-Herrero, M. A. Bastarrachea-Magnani, Lea F. Santos

  12. J. Chem. Theory Comput., 20, 8940−8947 (2024) Subspace-Search Quantum Imaginary Time Evolution for Excited State Computations, by Cameron Cianci, Lea F. Santos, and Victor S. Batista

  13. J. Chem. Phys. 161, 024102 (2024) Benchmarking various nonadiabatic semiclassical mapping dynamics methods with tensor-train thermo-field dynamics, by Zengkui Liu, Ningyi Lyu, Zhubin Hu, Hao Zeng, Victor S. Batista, and Xiang Sun
    (additional information)

  14. J. Biol. Chem. 107475 (2024) Mutation-induced shift of the photosystem II active site reveals insight into conserved water channels, by David A. Flesher, Jinchan Liu, Jimin Wang, Christopher J. Gisriel, Ke R. Yang, Victor S. Batista, Richard J. Debus, Gary W. Brudvig

  15. J. Am. Chem. Soc. (2024) Rapid Quantification of Protein Secondary Structure Composition from a Single Unassigned 1D 13C NMR Spectrum, by Haote Li, Marcus D. Tuttle, Kurt W. Zilm and Victor S. Batista
    (additional information) (further additional information)

  16. J. Am. Chem. Soc. 146, 15986-15999 (2024) Water Ligands Regulate the Redox Leveling Mechanism of the Oxygen-Evolving Complex of the Photosystem II, by Jinchan Liu, Ke R. Yang, Zhuoran Long, William H. Armstrong, Gary W. Brudvig, and Victor S. Batista
    (additional information)

  17. arXiv:2405.13983 [cs.LG] (2024) DirectMultiStep: Direct Route Generation for Multi-Step Retrosynthesis, by Yu Shee, Haote Li, Anton Morgunov and Victor Batista

  18. J. Chem. Phys. 161, 095104 (2024) Beyond the “Spine of Hydration”: Chiral SFG Spectroscopy Detects DNA First Hydration Shell and Base Pair Structures, by Ethan A. Perets, Daniel Konstantinovsky, Ty Santiago, Pablo E. Videla, Matthew Tremblay, Luis Velarde, Victor S. Batista, Sharon Hammes-Schiffer and E. C. Y. Yan
    (additional information)

  19. Protein Science, 33 (6) (2024) A salt bridge of the C-terminal carboxyl group regulates PHPT1 substrate affinity and catalytic activity, by Erik Zavala, Stephen Dansereau, Michael J Burke, James M Lipchock, Federica Maschietto, Victor Batista, and J. Patrick Loria
    (additional information)

  20. Appl. Phys. Rev. 11, 021416 (2024) Demystifying metal-assisted chemical etching of GaN and related heterojunctions, by Clarence Y. Chan, Jan Paul Menzel, Yicong Dong, Zhuoran Long, Aadil Waseem, Xihang Wu, Yixin Xiao, Jinqiao Xie, Edmond K. C. Chow, Shaloo Rakheja, Victor S. Batista, Zetian Mi, and Xiuling Li
    (additional information)

  21. J. Am. Chem. Soc., 146, 11622−11633 (2024) Breaking a Molecular Scaling Relationship Using an Iron−Iron Fused Porphyrin Electrocatalyst for Oxygen Reduction, by Daiki Nishiori, Jan Paul Menzel, Nicholas Armada, Edgar A. Reyes Cruz, Brent L. Nannenga, Victor S. Batista, and Gary F. Moore
    (additional information)

  22. Nat. Commun. 15, 7818 (2024) Site-Specific Template Generative Approach for Retrosynthetic Planning, by Yu Shee, Haote Li, Pengpeng Zhang, Andrea M. Nikolic, Wenxin Lu, H. Ray Kelly, Vidhyadhar Manee, Sanil Sreekumar, Frederic G. Buono, Jinhua J. Song, Timothy R. Newhouse, and Victor S. Batista

  23. J. Am. Chem. Soc., 146, 10489−10497 (2024) A Resilient Platform for the Discrete Functionalization of Gold Surfaces Based on N‑Heterocyclic Carbene Self-Assembled Monolayers, by Joseph M. Palasz, Zhuoran Long, Jinhui Meng, Pablo E. Videla, H. Ray Kelly, Tianquan Lian, Victor S. Batista, and Clifford P. Kubiak
    (additional information)

  24. arXiv:2404.10222 [quant-ph] (2024) Simulating electronic structure on bosonic quantum computers, by Rishab Dutta, Nam P. Vu, Ningyi Lyu, Chen Wang, and Victor S. Batista

  25. J. Chem. Theory Comput. 20, 6426-6441 (2024) Simulating Chemistry on Bosonic Quantum Devices, by Rishab Dutta, Delmar G. A. Cabral, Ningyi Lyu, Nam P. Vu, Yuchen Wang, Brandon Allen, Xiaohan Dan, Rodrigo G. Cortiñas, Pouya Khazaei, Scott E. Smart, Scott Nie, Michel H. Devoret, David A. Mazziotti, Prineha Narang, Chen Wang, James D. Whitfield, Angela K. Wilson, Heidi P. Hendrickson, Daniel A. Lidar, Francisco Pérez-Bernal, Lea F. Santos, Sabre Kais, Eitan Geva, and Victor S. Batista

  26. J. Phys. Chem. Lett., 15, 9535−9542 (2024) Simulating Cavity-Modified Electron Transfer Dynamics on NISQ Computers, by Ningyi Lyu, Pouya Khazaei, Eitan Geva, and Victor S. Batista

  27. J. Chem. Theory Comput., 20, 4901−4908 (2024) Quantum to Classical Neural Network Transfer Learning Applied to Drug Toxicity Prediction, by Anthony M. Smaldone, Victor S. Batista

  28. ACS Appl. Mater. Interfaces, 16, 14841−14851 (2024) BODIPY Chemisorbed on SnO2 and TiO2 Surfaces for Photoelectrochemical Applications, by Josephine A. Jayworth, Cristina Decavoli, Matt D. Capobianco, Jan Paul Menzel, Spencer R. Adler, Conrad A. Kocoj, Jessica G. Freeze, Robert H. Crabtree, Peijun Guo, Victor S. Batista, and Gary W. Brudvig
    (additional information)

  29. J. Chem. Theory Comput., 20, 6402−6413 (2024) Holographic Gaussian Boson Sampling with Matrix Product States on 3D cQED Processors, by Ningyi Lyu, Paul Bergold, Micheline Soley, Chen Wang, and Victor S. Batista
    (additional information)

  30. arXiv:2403.07632 [cs.LG] (2024) CardioGenAI: A Machine Learning-Based Framework for Re-Engineering Drugs for Reduced hERG Liability, by Gregory W. Kyro, Matthew T. Martin, Eric D. Watt, Victor S. Batista

  31. ChemRxiv:10.26434 (2024) Enhanced Ligand Discovery through Generative AI and Latent-Space Exploration: Application to the Mizoroki-Heck Reaction, by Wenxin Lu, Haote Li, Jan Paul Menzel, Abbigayle E. Cuomo, Andrea M. Nikolic, H. Ray Kelly, Yu Shee, Sanil Sreekumar, Frederic Buono, Jinhua J. Song, Robert H. Crabtree, Victor S. Batista, and Timothy R. Newhouse
    (additional information)

  32. J. Phys. Chem. B, 128, 10, 2236–2248 (2024) Occupancy Analysis of Water Molecules inside Channels within 25 Å Radius of the Oxygen-Evolving Center of Photosystem II in Molecular Dynamics Simulations, by Divya Kaur, Krystle Reiss, Jimin Wang, Victor S. Batista, Gary W. Brudvig, and M. R. Gunner
    (additional information)

  33. ACS Catal. 14, 2588-2596 (2024) Photoelectrochemical Urea Synthesis from Nitrate and Carbon Dioxide on GaN Nanowires, by Wan Jae Dong, Jan Paul Menzel, Zhengwei Ye, Ishtiaque Ahmed Navid, Peng Zhou, Ke R. Yang, Victor S. Batista, and Zetian Mi
    (additional information)

  34. ACS Catal. 14, 2883-2896 (2024) Dehydrogenation and Transfer Hydrogenation of Alkenones to Phenols and Ketones on Carbon-Supported Noble Metals, by Katja Li, H. Ray Kelly, Ana Franco, Victor S. Batista, and Eszter Barath
    (additional information)

  35. J. Chem. Inf. Model. 64, 3, 653–665 (2024) ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation, by Gregory W. Kyro, Anton Morgunov, Rafael I. Brent, and Victor S. Batista
    (additional information)

  36. arXiv:2401.01401 [cond-mat.stat-mech] (2024) Proposal for many-body quantum chaos detection, by Adway Kumar Das, Cameron Cianci, Delmar G. A. Cabral, David A. Zarate-Herrada, Patrick Pinney, Saúl Pilatowsky-Cameo, Apollonas S. Matsoukas-Roubeas, Victor S. Batista, Adolfo del Campo, E. Jonathan Torres-Herrera, Lea F. Santos

  37. Quantum 8, 1298 (2024) Effective versus Floquet theory for the Kerr parametric oscillator, by Ignacio Garcı́a-Mata, Rodrigo G. Cortiñas, Xu Xiao, Jorge Chávez-Carlos, Victor S. Batista, Lea F. Santos, and Diego A. Wisniacki

  38. PNAS Nexus, 3, 1–10 (2024) Kernel-Elastic Autoencoder for Molecular Design, by Haote Li, Yu Shee, Brandon Allen, Federica Maschietto, Anton Morgunov, and Victor Batista

  39. Quantum Sci. Technol. 9 01LT01 (2024) Boosting quantum amplitude exponentially in variational quantum algorithms, by Thi Ha Kyaw, Micheline B. Soley, Brandon Allen, Paul Bergold, Chong Sun, Victor S. Batista, and Alán Aspuru-Guzik

  40. J. Am. Chem. Soc. 146, 27, 18241-18252 (2024) Mechanism of Action of KL-50, a Candidate Imidazotetrazine for the Treatment of Drug-Resistant Brain Cancers, by Eric D. Huseman, Anna Lo, Olga Fedorova, James L. Elia, Susan E. Gueble, Kingson Lin, Ranjini K. Sundaram, Joonseok Oh, Jinchan Liu, Fabian Menges, Matthew G. Rees, Melissa M. Ronan, Jennifer A. Roth, Victor S. Batista, Jason M. Crawford, Anna M. Pyle, Ranjit S. Bindra, and Seth B. Herzon
    (additional information)

  41. Proc. Natl. Acad. Sci. USA 121, e2408183121 (2024) A synergetic cocatalyst for conversion of carbon dioxide, sunlight and water into methanol, by Zhengwei Ye, Ke Yang, Peng Zhou, Ishtiaque Ahmed Navid, Yixin Xiao, Alexandre Pofelski, Gianluigi A. Botton, Tao Ma, Shubham Mondal, Victor S. Batista, and Zetian Mi
    (further additional information)

  42. J. Chem. Theory Comput. 19, 7435-7436 (2023) Editorial: Quantum Computing for Chemistry, by Francesco A. Evangelista, Victor S. Batista

  43. Biophys. J. 122, 4635-4644 (2023) Substrate-independent activation pathways of the CRISPR-Cas9 HNH nuclease, by Jimin Wang, Federica Maschietto, Tianyin Qiu, Pablo R. Arantes, Erin Skeens, Giulia Palermo, George P. Lisi and Victor S. Batista

  44. arXiv:2310.17698 [quant-ph] (2023) Driving superconducting qubits into chaos, by Jorge Chávez-Carlos, Rodrigo G. Cortiñas, Miguel A. Prado Reynoso, Ignacio Garcı́a-Mata, Victor S. Batista, Francisco Pérez-Bernal, Diego A. Wisniacki, and Lea F. Santos

  45. ACS Appl. Energy Mater. 6: 8368-8376 (2023) Selective Water Oxidation to H2O2 on TiO2 Surfaces with Redox-Active Allosteric Sites, by Dongyu Liu, Devan Solanki, Eli Stavitski, Mingtao Li, Shu Hu, Victor S. Batista, and Ke R. Yang
    (additional information)

  46. Photosynth Res (2023) A quantitative assessment of (bacterio)chlorophyll assignments in the cryo‑EM structure of the Chloracidobacterium thermophilum reaction center, by Christopher J. Gisriel, David A. Flesher, Zhuoran Long, Jinchan Liu, Jimin Wang, Donald A. Bryant, Victor S. Batista and Gary W. Brudvig
    (additional information)

  47. J. Phys. Chem. B, 127, 7571-7580 (2023) Connected Component Analysis of Dynamical Perturbation Contact Networks, by Aria Gheeraert, Claire Lesieur, Victor S. Batista, Laurent Vuillon, and Ivan Rivalta

  48. J. Phys. Chem. Lett. 14: 6368-6375 (2023) Proton-Tunneling Dynamics along Low-Barrier Hydrogen Bonds: A Full-Dimensional Instanton Study of 6‑Hydroxy-2-formylfulvene, by Pablo E. Videla, Lidor Foguel, Patrick H. Vaccaro, and Victor S. Batista

  49. Phil. Trans. R. Soc. A 381: 20220325 (2023) Development of a new quantum trajectory molecular dynamics framework, by Pontus Svensson, Thomas Campbell, Frank Graziani, Zhandos Moldabekov, Ningyi Lyu, Victor S. Batista, Scott Richardson, Sam M. Vinko and Gianluca Gregori

  50. Nat. Comput. Sci. 3: 504–513 (2023) The landscape of computational approaches for artificial photosynthesis, by Ke R. Yang, Gregory W. Kyro, Victor S. Batista

  51. J. Chem. Theory Comput. 156, 6564-6576 (2023) Mapping Molecular Hamiltonians into Hamiltonians of Modular cQED Processors, by Ningyi Lyu, Alessandro Miano, Ioannis Tsioutsios, Rodrigo Cortinas, Kenneth Jung, Yuchen Wang, Zixuan Hu, Eitan Geva, Sabre Kais, Victor S. Batista

  52. Quant. Mach. Intell. 5: 41 (2023) Quantum Convolutional Neural Networks for Multi-Channel Supervised Learning, by Anthony M. Smaldone, Gregory W. Kyro, Victor S. Batista

  53. Phys. Rev. A 108:033709 (2023) Quantum tunneling and level crossings in the squeeze-driven Kerr oscillator, by Miguel A. Prado Reynoso, D. J. Nader, Jorge Chávez-Carlos, B. E. Ordaz-Mendoza, Rodrigo G. Cortiñas, Victor S. Batista, S. Lerma-Hernández, Francisco Pérez-Bernal, and Lea F. Santos

  54. ChemRxiv:10.26434 (2023) GiFE: A Molecular-Size Agnostic and Understandable Gibbs Free Energy Function, by Jessica G. Freeze and Victor S. Batista

  55. J. Chem. Phys. 158: 184104 (2023) Matsubara dynamics approximation for generalized multi-time correlation functions, by Pablo E. Videla and Victor S. Batista
    (additional information)

  56. J. Phys. Chem. C 127: 8126-8135 (2023) Unlocking the Facet-Dependent Ligand Exchange on Rutile TiO2 of a Rhenium Bipyridyl Catalyst for CO2 Reduction, by Daniel Chabeda, Dhritiman Bhattacharyya, H. Ray Kelly, Sara T. Gebre, Isaac Tangen, Clifford P. Kubiak, Victor S. Batista, and Tianquan Lian
    (additional information)

  57. J. Phys. Chem. C 127: 8399-8410 (2023) Binding and Orientation of Carbamate Pesticides on Silica Surfaces, by Leander Bromley III, Pablo E. Videla, Jerry L. Cartagena-Brigantty, Victor S. Batista, and Luis Velarde
    (additional information)

  58. J. Biol. Chem. 299(6): 104729 (2023) Mapping N- to C-terminal Allosteric Coupling through Disruption of a Putative CD74 Activation Site in D-dopachrome Tautomerase, by Emily Chen, Vinnie Widjaja, Gregory Kyro, Brandon Allen, Pragnya Das, Varsha M. Prahaladan, Vineet Bhandari, Elias J. Lolis, Victor S. Batista, and George P. Lisi
    (additional information)

  59. Front. Mol. Biosci. 9:1072733 (2023) Twisting and swiveling domain motions in Cas9 to recognize target DNA duplexes, make double-strand breaks, and release cleaved duplexes, by Jimin Wang, Pablo R. Arantes, Mohd Ahsan, Souvik Sinha, Gregory W. Kyro, Federica Maschietto, Brandon Allen, Erin Skeens, George P. Lisi, Victor S. Batista, and Giulia Palermo

  60. J. Phys. Chem. C 127(14): 6733-6743 (2023) Controlling Hydricity of Adsorbed Catalysts with Applied Electric Fields, by H. Ray Kelly, Pablo E. Videla, Clifford P. Kubiak, Tianquan Lian, and Victor S. Batista
    (additional information)

  61. J. Phys. Chem. C 127(7): 3626-3633 (2023) X‐ray Absorption Spectroscopy Studies of a Molecular CO2‐Reduction Catalyst Deposited on Graphitic Carbon Nitride, by Junying Li, Peipei Huang, Facheng Guo, Jiahao Huang, Shuting Xiang, Ke Yang, N. Aaron Deskins, Victor S. Batista, Gonghu Li, and Anatoly I. Frenkel
    (additional information)

  62. J. Chem. Phys. 158: 094101 (2023) An exact imaginary-time path-integral phase-space formulation of multi-time correlation functions, by Pablo E. Videla and Victor S. Batista
    (additional information)

  63. Inorg. Chem. 62: 3000-3006 (2023) Small, Electron-Donating Substituents Give CO2 Activation by Permethylpentalene Zirconium Amido Complexes the Upper Hand: A DFT Study of Distortion and Interaction, by Daniel Chabeda, H. Ray Kelly, Patrick L. Holland, and Victor S. Batista
    (additional information)

  64. Nat. Microbiol. 8: 284-298 (2023) Structure of Geobacter cytochrome OmcZ identifies mechanism of nanowire assembly and conductivity, by Yangqi Gu, Matthew J. Guberman-Pfeffer, Vishok Srikanth, Cong Shen, Fabian Giska, Kallol Gupta, Yuri Londer, Fadel A. Samatey, Victor S. Batista, and Nikhil S. Malvankar

  65. ACS Cent. Sci. 9(9): 1768–1774 (2023) Feed Forward Neural Network for Predicting Enantioselectivity of the Asymmetric Negishi Reaction, by Abbigayle E. Cuomo, Sebastian Ibarraran, Sanil Sreekumar, Haote Li, Jungmin Eun, Jan Paul Menzel, Pengpeng Zhang, Frederic Buono, Jeff Song, Robert H. Crabtree, Victor S. Batista, and Timothy R. Newhouse
    (additional information)

  66. J. Am. Chem. Soc. 145(5): 3238-3247 (2023) Amine Hole Scavengers Facilitate Both Electron and Hole Transfer in a Nanocrystal/Molecular Hybrid Photocatalyst, by Sara T. Gebre, Laura M. Kiefer, Facheng Guo, Ke R. Yang, Christopher Miller, Yawei Liu, Clifford P. Kubiak, Victor S. Batista, and Tianquan Lian
    (additional information)

  67. Comput. Struct. Biotechnol. J. 21: 1066-1076 (2023) Valproate Coenzyme-A Conjugate Blocks Opening of Receptor Binding Domains in the Spike Trimer of SARS-CoV-2 through an Allosteric Mechanism, by Federica Maschietto, Tianyin Qiu, Jimin Wang, Yuanjun Shi, Brandon Allen, George P. Lisi, Elias Lolis, and Victor S. Batista
    (additional information)

  68. Nat. Commun. 14: 179 (2023) Pt nanoclusters on GaN nanowires for solar-asssisted seawater hydrogen evolution, by Wan Jae Dong, Yixin Xiao, Ke R. Yang, Zhengwei Ye, Peng Zhou, Ishtiaque Ahmed Navid, Victor S. Batista, and Zetian Mi
    (additional information) (further additional information)

  69. J. Chem. Phys. 158: 215103 (2023) MDiGest: A Python Package for Describing Allostery from Molecular Dynamics Simulations, by Federica Maschietto, Brandon Allen, Gregory W. Kyro, and Victor S. Batista
    (further additional information)

  70. J. Chem. Inf. Model. 63: 1947-1960 (2023) HAC-Net: A Hybrid Attention-Based Convolutional Neural Network for Highly Accurate Protein-Ligand Binding Affinity Prediction, by Gregory W. Kyro, Rafael I. Brent, and Victor S. Batista
    (additional information)

  71. NPJ Quantum Inf. 9: 76 (2023) Spectral kissing and its dynamical consequences in the squeezed Kerr-nonlinear oscillator, by Jorge Chávez-Carlos, Talía L. M. Lezama, Rodrigo G. Cortiñas, Jayameenakshi Venkatraman, Michel H. Devoret, Victor S. Batista, Francisco Pérez-Bernal, and Lea F. Santos
    (additional information)

  72. Nat. Commun. 14: 2239 (2023) Turning up the heat mimics allosteric signaling in imidazole-glycerol phosphate synthase, by Federica Maschietto, Uriel N. Morzan, Florentina Tofoleanu, Aria Gheeraert, Apala Chaudhuri, Gregory W. Kyro, Peter Nekrasov, Bernard Brooks, J. Patrick Loria, Ivan Rivalta, and Victor S. Batista
    (additional information)

  73. J. Chem. Theory Comput. 19: 4851-4862 (2023) Simulating Open Quantum System Dynamics on NISQ Computers with Generalized Quantum Master Equations, by Yuchen Wang, Ellen Mulvihill, Zixuan Hu, Ningyi Lyu, Saurabh Shivpuje, Yudan Liu, Micheline B. Soley, Eitan Geva, Victor S. Batista, and Sabre Kais
    (additional information)

  74. J. Chem. Theory Comput. 19: 1111-1129 (2023) Tensor-train Thermo-field Memory Kernels for Generalized Quantum Master Equations, by Ningyi Lyu, Ellen Mulvihill, Micheline B. Soley, Eitan Geva, and Victor S. Batista
    (additional information)

  75. Proc. Natl. Acad. Sci. USA 120(1): e2206850120 (2022) Highly stable preferential carbon monoxide oxidation by dinuclear heterogeneous catalysts, by Yanyan Zhao, Sheng Dai, Ke R. Yang, Sufeng Cao, Kelly L. Materna, Hannah M. C. Lant, Li Cheng Kao, Xuefei Feng, Jinghua Guo, Gary W. Brudvig, Maria Flytzani-Stephanopoulos, Victor S. Batista, Xiaoqing Pan, and Dunwei Wang
    (additional information)

  76. Front. Mol. Biosci. 9: 1080964 (2022) Identification and mechanistic basis of non-ACE2 blocking neutralizing antibodies from COVID-19 patients with deep RNA sequencing and molecular dynamics simulations, by Alger M. Fredericks, Kyle W. East, Yuanjun Shi, Jinchan Liu, Federica Maschietto, Alfred Ayala, William G. Cioffi, Maya Cohen, William G. Fairbrother, Craig T. Lefort, Gerard J. Nau, Mitchell M. Levy, Jimin Wang, Victor S. Batista, George P. Lisi, and Sean F. Monaghan
    (additional information)

  77. Photosyn. Res. 156: 101–112 (2022) Tools for analyzing protonation states and for tracing proton transfer pathways with examples from the Rb. sphaeroides photosynthetic reaction centers, by Rongmei Judy Wei, Umesh Khaniya, Junjun Mao, Jinchan Liu, Victor S. Batista, and M. R. Gunner
    (additional information)

  78. Dalton Trans. 51: 17688-17699 (2022) PM-IRRAS and DFT investigation of the surface orientation of new Ir piano-stool complexes attached to Au (111), by Christopher J. Miller, Felix M. Brunner, H. Ray Kelly, Po Ling Cheung, Nicole A. Torquato, Milan Gembicky, Saya Okuno, Thomas Chan, Victor S. Batista, and Clifford P. Kubiak
    (additional information)

  79. Front. Mol. Biosci. 9: 999291 (2022) Translocation pause of remdesivir-containing primer/template RNA duplex within SARS-CoV-2’s RNA polymerase complexes, by Yuanjun Shi, Jimin Wang, and Victor S. Batista

  80. J. Struct. Bio. 214(4): 107902 (2022) How to correct relative voxel scale factors for calculations of vector-difference Fourier maps in cryo-EM, by Jimin Wang, Jinchan Liu, Christopher J. Gisriel, Shenping Wu, Federica Maschietto, David A. Flesher, Elias Lolis, George P. Lisi, Gary W. Brudvig, Yong Xiong, and Victor S. Batista
    (additional information)

  81. Nat. Commun. 13: 5150 (2022) Microbial biofilms as living photoconductors due to ultrafast electron transfer in cytochrome OmcS nanowires, by Jens Neu, Catharine C. Shipps, Matthew J. Guberman-Pfeffer, Cong Shen, Vishok Srikanth, Jacob A. Spies, Nathan D. Kirchhofer, Sibel Ebru Yalcin, Gary W. Brudvig, Victor S. Batista, and Nikhil S. Malvankar
    (additional information)

  82. Biochemistry 61(18): 1966-1973 (2022) Structural Insights into Binding of Remdesivir Triphosphate within the Replication–Transcription Complex of SARS-CoV-2, by Jimin Wang, Yuanjun Shi, Krystle Reiss, Federica Maschietto, Elias Lolis, William H. Konigsberg, George P. Lisi, and Victor S. Batista
    (additional information)

  83. J. Am. Chem. Soc. 144(31): 14330-14338 (2022) Sub-Nanometer Mapping of the Interfacial Electric Field Profile Using a Vibrational Stark Shift Ruler, by Dhritiman Bhattacharyya, Pablo E. Videla, Joseph M. Palasz, Isaac Tangen, Jinhui Meng, Clifford P. Kubiak, Victor S. Batista, and Tianquan Lian
    (additional information)

  84. Nat. Commun. 13: 4191 (2022) Reply To: Confined molecular catalysts provide an alternative interpretation to the electrochemically reversible demetallation of copper complexes, by Zhe Weng, Yueshen Wu, Maoyu Wang, Gary W. Brudvig, Victor S. Batista, Yongye Liang, Zhenxing Feng, and Hailiang Wang

  85. Sci. Adv. 8(19): eabm7193 (2022) A 300-fold conductivity increase in microbial cytochrome nanowires due to temperature-induced restructuring of hydrogen bonding networks, by Peter J. Dahl, Sophia M. Yi, Yangqi Gu, Atanu Acharya, Catharine Shipps, Jens Neu, J. Patrick O'Brien, Uriel M. Morzan, Subhajyoti Chaudhuri, Matthew J. Guberman-Pfeffer, Dennis Vu, Sibel Ebru Yalcin, Victor S. Batista, and Nikhil S. Malvankar
    (additional information)

  86. J. Phys. Chem. Lett. 13: 8254-8263 (2022) Ultrafast Charge Relocation Dynamics in Enol–Keto Tautomerization Monitored with a Local Soft-X-ray Probe, by Micheline B. Soley, Pablo E. Videla, Erik T.J. Nibbering, and Victor S. Batista
    (additional information)

  87. Biochemistry 61(9): 785-794 (2022) Structural Basis for Reduced Dynamics of Three Engineered HNH Endonuclease Lys-to-Ala Mutants for the Clustered Regularly Interspaced Short Palindromic Repeat (CRISPR)-Associated 9 (CRISPR/Cas9) Enzyme, by Jimin Wang, Erin Skeens, Pablo R. Arantes, Federica Maschietto, Brandon Allen, Gregory W. Kyro, George P. Lisi, Giulia Palermo, and Victor S. Batista
    (additional information)

  88. J. Mol. Biol. 434(17): 167540 (2022) MptpA kinetics enhanced by allosteric control of an active conformation, by Federica Maschietto, Erik Zavala, Brandon Allen, J. Patrick Loria, and Victor Batista
    (additional information)

  89. Photosynth. Res. 152: 167-175 (2022) Glycerol binding at the narrow channel of photosystem II stabilizes the low-spin S2 state of the oxygen-evolving complex, by David A. Flesher, Jinchan Liu, Jessica M. Wiwczar, Krystle Reiss, Ke R. Yang, Jimin Wang, Mikhail Askerka, Christopher J. Gisriel, Victor S. Batista, and Gary W. Brudvig
    (additional information)

  90. J. Chem. Theory Comput. 18: 3327-3346 (2022) Tensor-Train Split Operator KSL (TT-SOKSL) Method for Quantum Dynamics Simulations, by Ningyi Lyu, Micheline B. Soley, and Victor S. Batista

  91. Biochemistry 61(6): 424-432 (2022) 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, by Jimin Wang, Yuanjun Shi, Krystle Reiss, Brandon Allen, Federica Maschietto, Elias Lolis, William H. Konigsberg, George P. Lisi, and Victor S. Batista
    (additional information)

  92. Nat. Commun. 13: 829 (2022) Protein nanowires with tunable functionality and programmable self-assembly using sequence-controlled synthesis, by Daniel Mark Shapiro, Gunasheil Mandava, Sibel Ebru Yalcin, Pol Arranz-Gibert, Peter J. Dahl, Catharine Shipps, Yangqi Gu, Vishok Srikanth, Aldo I. Salazar-Morales, J. Patrick O’Brien, Koen Vanderschuren, Dennis Vu, Victor S. Batista, Nikhil S. Malvankar, and Farren J. Isaacs
    (additional information)

  93. Faraday Discuss. 234: 195-213 (2022) Binding of the substrate analog methanol in the oxygen-evolving complex of photosystem II in the D1-N87A genetic variant of cyanobacteria, by Vidmantas Kalendra, Krystle M. Reiss, Gourab Banerjee, Ipsita Ghosh, Amgalanbaatar Baldansuren, Victor S. Batista, Gary W. Brudvig, and K. V. Lakshmi
    (additional information)

  94. Proc. Natl. Acad. Sci. USA 119(1): e2116765118 (2022) High-resolution cryo-electron microscopy structure of photosystem II from the mesophilic cyanobacterium, Synechocystis sp. PCC 6803, by Christopher J. Gisriel, Jimin Wang, Jinchan Liu, David A. Flesher, Krystle M. Reiss, Hao-Li Huang, Ke R. Yang, William H. Armstrong, M. R. Gunner, Victor S. Batista, Richard J. Debus, and Gary W. Brudvig
    (additional information)

  95. Biophys. J. 121: 1-12 (2021) Distinct Allosteric Pathways in Imidazole Glycerol Phosphate Synthase from Yeast and Bacteria, by Federica Maschietto, Aria Gheeraert, Andrea Piazzi, Victor S. Batista, and Ivan Rivalta
    (additional information)

  96. J. Org. Chem. 86(23): 17011-17035 (2021) Development of an Enantioselective Synthesis of (-)-Euonyminol, by Martin Tomanik, Zhi Xu, Facheng Guo, Zechun Wang, Ke R. Yang, Victor S. Batista, and Seth B. Herzon
    (additional information)

  97. Biochemistry 60(45): 3374-3384 (2021) Heterogeneous Composition of Oxygen-Evolving Complexes in Crystal Structures of Dark-Adapted Photosystem II, by Jimin Wang, Christopher J. Gisriel, Krystle Reiss, Hao-Li Huang, William H. Armstrong, Gary W. Brudvig, and Victor S. Batista
    (additional information)

  98. Inorg. Chem. 60(19): 14759-14764 (2021) Distorted Copper(II) Complex with Unusually Short CF···Cu Distances, by Claire C. Cody, H. Ray Kelly, Brandon Q. Mercado, Victor S. Batista, Robert H. Crabtree, and Gary W. Brudvig
    (additional information)

  99. eLife 2021;10:e73601 (2021) Enhanced Specificity Mutations Perturb Allosteric Signaling in CRISPR-Cas9, by Łukasz Nierzwicki, Kyle W. East, Uriel N. Morzan, Pablo R. Arantes, Victor S. Batista, George P. Lisi, and Giulia Palermo

  100. J. Chem. Theory Comput. 18(1): 25-36 (2021) Functional Tensor-Train Chebyshev Method for Multidimensional Quantum Dynamics Simulations, by Micheline B. Soley, Paul Bergold, Alex A. Gorodetsky, and Victor S. Batista
    (additional information)

  101. Comput. Struct. Biotechnol. J. 19: 5019-5028 (2021) Computational insights into the membrane fusion mechanism of SARS-CoV-2 at the cellular level, by Jimin Wang, Federica Maschietto, Matthew J. Guberman-Pfeffer, Krystle Reiss, Brandon Allen, Yong Xiong, Elias Lolis, and Victor S. Batista
    (additional information)

  102. J. Biol. Chem. 297(3): 101061 (2021) A Structurally Preserved Allosteric Site in the MIF Superfamily Affects Enzymatic Activity and CD74 Activation in D-dopachrome Tautomerase, by Emily Chen, Krystle Reiss, Dilip Shah, Ramu Manjula, Brandon Allen, Eva L. Murphy, James W. Murphy, Victor S. Batista, Vineet Bhandari, Elias J. Lolis, and George P. Lisi
    (additional information)

  103. Chem. Sci. 12: 10131-10149 (2021) Vibrational Stark shift spectroscopy of catalysts under the influence of electric fields at electrode-solution interfaces, by Dhritiman Bhattacharyya, Pablo E. Videla, Mauricio Cattaneo, Victor S. Batista, Tianquan Lian, and Clifford P. Kubiak

  104. BBA Advances 1: 100019 (2021) Quantitative assessment of chlorophyll types in cryo-EM maps of photosystem I adapted to far-red light, by Christopher J. Gisriel, Hao-Li Huang, Krystle Reiss, David A. Flesher, Victor S. Batista, Donald A. Bryant, Gary W. Brudvig, and Jimin Wang
    (additional information)

  105. Biochemistry 60(24): 1869-1875 (2021) Mechanism of Inhibition of the Reproduction of SARS-CoV-2 and Ebola Viruses by Remdesivir, by Jimin Wang, Krystle Reiss, Yuanjun Shi, Elias Lolis, George P. Lisi, and Victor S. Batista

  106. Proc. Natl. Acad. Sci. USA 118(24): e2023982118 (2021) Do crystallographic XFEL data support binding of a water molecule to the oxygen-evolving complex of photosystem II exposed to two flashes of light?, by Jimin Wang, William H. Armstrong, and Victor S. Batista
    (additional information)

  107. J. Am. Chem. Soc. 142: 8324-8332 (2021) Is Deprotonation of the Oxygen-Evolving Complex of Photosystem II during the S1 → S2 Transition Suppressed by Proton Quantum Delocalization?, by Ke R. Yang, K. V. Lakshmi, Gary W. Brudvig, and Victor S. Batista
    (additional information)

  108. Chem 7: 2101-2117 (2021) Observation of a potential-dependent switch of water-oxidation mechanism on Co-oxide-based catalysts, by Chaochao Lang, Jingyi Li, Ke R. Yang, Yuanxing Wang, Da He, James E. Thorne, Seth Croslow, Qi Dong, Yanyan Zhao, Gabriela Prostko, Gary W. Brudvig, Victor S. Batista, Matthias M. Waegele, and Dunwei Wang
    (additional information)

  109. ACS Appl. Energy Mater. 4(5): 4695-4703 (2021) Tuning the Conduction Band for Interfacial Electron Transfer: Dye-Sensitized SnxTi1-xO2 Photoanodes for Water Splitting, by Jacob A. Spies, John R. Swierk, H. Ray Kelly, Matt D. Capobianco, Kevin P. Regan, Victor S. Batista, Gary W. Brudvig, and Charles A. Schmuttenmaer
    (additional information)

  110. Biochim. Biophys. Acta Bioenerg. 1862(8): 148446 (2021) Proton exit pathways surrounding the oxygen evolving complex of photosystem II, by Divya Kaur, Yingying Zhang, Krystle M. Reiss, Manoj Mandal, Gary W. Brudvig, Victor S. Batista, and M. R. Gunner
    (additional information)

  111. ACS Catal. 11: 5405-5415 (2021) Selective Heterogeneous Transfer Hydrogenation from Tertiary Amines to Alkynes, by Gabriel J. Roeder, H. Ray Kelly, Guoju Yang, Thomas J. Bauer, Gary L. Haller, Victor S. Batista, and Eszter Baráth
    (additional information)

  112. J. Chem. Theory Comput. 17(6): 3280-3291 (2021) Iterative Power Algorithm for Global Optimization with Quantics Tensor Trains, by Micheline B. Soley, Paul Bergold, and Victor S. Batista

  113. Proc. Natl. Acad. Sci. USA 118(2): e2014139118 (2021) Intrinsic electronic conductivity of individual atomically resolved amyloid crystals reveals micrometer-long hole hopping via tyrosines, by Catharine Shipps, H. Ray Kelly, Peter J. Dahl, Sophia M. Yi, Dennis Vu, David Boyer, Calina Glynn, Michael R. Sawaya, David Eisenberg, Victor S. Batista, Nikhil S. Malvankar
    (additional information)

  114. Nanotechnology 32: 042003 (2021) Nanotechnology for catalysis and solar energy conversion, by Uri Banin, Nir Waiskopf, Leif Hammerström, Gerrit Boschloo, Marina Freitag, Erik M. J. Johansson, Jacinto Sá, Haining Tian, Michael B. Johnston, Laura M. Herz, Rebecca L. Milot, Mercouri G. Kanatzidis, Weijun Ke, Ioannis Spanopoulos, Kevin L. Kohlstedt, George C. Schatz, Nathan S. Lewis, Tom Meyer, Arthur J. Nozik, Matthew C. Beard, Fraser A. Armstrong, Clare F. Megarity, Charles A. Schmuttenmaer, Victor S. Batista, and Gary W. Brudvig

  115. Chem. Sci. 11: 9593-9603 (2020) A conductive metal-organic framework photoanode, by Brian Pattengale, Jessica G. Freeze, Matthew J. Guberman-Pfeffer, Ryotaro Okabe, Sarah Ostresh, Subhajyoti Chaudhuri, Victor S. Batista, Charles A. Schmuttenmaer
    (additional information)

  116. J. Chem. Phys. 153: 124112 (2020) Ring-polymer, centroid, and mean-field approximations to multi-time Matsubara dynamics, by Kenneth A. Jung, Pablo E. Videla, and Victor S. Batista
    (additional information)

  117. J. Am. Chem. Soc. 142(40): 17119-17130 (2020) In situ Identification of Reaction Intermediates and Mechanistic Understandings of Methane Oxidation over Hematite: A Combined Experimental and Theoretical Study, by Yulian He, Facheng Guo, Ke R. Yang, Jake A. Heinlein, Scott M. Bamonte, Jared J. Fee, Shu Hu, Steven L. Suib, Gary L. Haller, Victor S. Batista, and Lisa D. Pfefferle
    (additional information)

  118. Biochim. Biophys. Acta Bioenerg. 1861(12) 148301 (2020) D1-S169A substitution of photosystem II reveals a novel S2-state structure, by Ipsita Ghosh, Gourab Banerjee, Krystle Reiss, Christopher J. Kim, Richard J. Debus, Victor S. Batista, and Gary W. Brudvig
    (additional information)

  119. Angew. Chem. Int. Ed. 59: 2-7 (2020) Vibronic Dynamics of Photodissociating ICN from Simulations of Ultrafast X-Ray Absorption Spectroscopy, by Uriel N. Morzan, Pablo E. Videla, Micheline B. Soley, Erik T.J. Nibbering, and Victor S. Batista
    (additional information)

  120. Chem. Sci. 11: 9226-9236 (2020) Size-selective Pt siderophores based on redox active azo-aromatic ligands, by Debabrata Sengupta, Sreetosh Goswami, Rajdeep Banerjee, Matthew J. Guberman-Pfeffer, Abhijeet Patra, Anirban Dutta, Rajib Pramanick, Shobhana Narasimhan, Narayan Pradhan, Victor Batista, T. Venkatesan, and Sreebrata Goswami
    (additional information)

  121. Nat. Chem. Bio. 16: 1136-1142 (2020) Electric field stimulates production of highly conductive microbial OmcZ nanowires, by Sibel Ebru Yalcin, J. Patrick O'Brien, Yangqi Gu, Krystle Reiss, Sophia M. Yi, Ruchi Jain, Vishok Srikanth, Peter J. Dahl, Winston Huynh, Dennis Vu, Atanu Acharya, Subhajyoti Chaudhuri, Tamas Varga, Victor S. Batista, and Nikhil S. Malvankar
    (additional information) (further additional information)

  122. J. Chem. Phys. 153: 034117 (2020) Two-dimensional Raman spectroscopy of Lennard-Jones liquids via ring-polymer molecular dynamics, by Zhengqing Tong, Pablo E. Videla, Kenneth A. Jung, Victor S. Batista, and Xiang Sun
    (additional information)

  123. Biochemistry 59(30): 2823-2831 (2020) Identification of a Na+-Binding Site Near the Oxygen-Evolving Complex of Spinach Photosystem II, by Jimin Wang, Joshua M. Perez-Cruet, Hao-Li Huang, Krystle Reiss, Christopher J. Gisriel, Gourab Banerjee, Divya Kaur, Ipsita Ghosh, Alisha Dziarski, M. R. Gunner, Victor S. Batista, and Gary W. Brudvig

  124. Chem. Commun. 56: 9126-0129 (2020) Surprisingly Big Linker Dependence of Activity and Selectivity in CO2 Reduction by an Iridium (I) Pincer Complex, by Gongfang Hu, Jianbing Jiang, H. Ray Kelly, Adam Matula, Yueshen Wu, Neyen Romano, Brandon Mercado, Hailiang Wang, Victor S. Batista, Robert H. Crabtree, and Gary Brudvig
    (additional information)

  125. Biophys. J. 119(2) 349-359 (2020) The Effect of (-)-Epigallocatechin-3-Gallate on the Amyloid-β Secondary Structure, by Atanu Acharya, Julia Stockmann, Léon Beyer, Till Rudack, Andreas Nabers, James C. Gumbart, Klaus Gerwert, and Victor S. Batista
    (additional information)

  126. Cell Chemical Biology 27: 740-750 (2020) Regulation of MIF Enzymatic Activity by an Allosteric Site at the Central Solvent Channel, by Georgios Pantouris, Leepakshi Khurana, Anthony Ma, Erin Skeens, Krystle Reiss, Victor S. Batista, George P. Lisi, and Elias J. Lolis
    (additional information)

  127. J. Am. Chem. Soc. 142(18): 8403-8411 (2020) Decrypting the Information Exchange Pathways across the Spliceosome Machinery, by Andrea Saltalamacchia, Lorenzo Casalino, Jure Borišek, Victor S. Batista, Ivan Rivalta, and Alessandra Magistrato
    (additional information)

  128. Biochemistry 59(18): 1711-1712 (2020) Allosteric Control of Enzyme Activity: From Ancient Origins to Recent Gene-Editing Technologies, by Krystle Reiss, Victor S. Batista, and J. Patrick Loria

  129. Biochemistry 59(20): 1896-1908 (2020) The allosteric impact of the variable insert loop in Vaccinia H1-related (VHR) phosphatase, by Victor Beaumont, Krystle Reiss, Zexing Qu, Brandon Allen, Victor S. Batista, and J. Patrick Loria
    (additional information)

  130. J. Am. Chem. Soc. 142(22): 10008-10024 (2020) Decelerating Charge Recombination Using Fluorinated Porphyrins in N,N-bis(3,4,5-trimethoxyphenyl)aniline – Aluminum(III) Porphyrin – Fullerene Reaction Center Models, by Niloofar Zarrabi, Sairaman Seetharaman, Subhajyoti Chaudhuri, Noah Holzer, Victor S. Batista, Art van der Est, Francis D'Souza, and Prashanth K Poddutoori
    (additional information)

  131. J. Am. Chem. Soc. 142(3): 1348-1358 (2020) Allosteric Motions of the CRISPR-Cas9 HNH Nuclease Probed by NMR and Molecular Dynamics, by Kyle W. East, Jocelyn C. Newton, Uriel N. Morzan, Yogesh B. Narkhede, Atanu Acharya, Erin Skeens, Gerwald Jogl, Victor S. Batista, Giulia Palermo, and George P. Lisi
    (additional information)

  132. Front. Chem. 8: 86 (2020) Robust Binding of Disulfide-Substituted Rhenium Bipyridyl Complexes for CO2 Reduction on Gold Electrodes, by Mauricio Cattaneo, Facheng Guo, H. Ray Kelly, Pablo E. Videla, Laura Kiefer, Sara Gebre, Aimin Ge, Qiliang Liu, Shaoxiong Wu, Tianquan Lian, and Victor S. Batista
    (additional information)

  133. Biophys. Rev. 12: 155-174 (2020) NMR and computational methods for molecular resolution of allosteric pathways in enzyme complexes, by Kyle W. East, Erin Skeens, Jennifer Y. Cui, Helen B. Belato, Brandon Mitchell, Rohaine Hsu, Victor S. Batista, Giulia Palermo, and George P. Lisi

  134. Nat. Chem. 12: 82-89 (2020) Multihole water oxidation catalysis on haematite photoanodes revealed by operando spectroelectrochemistry and DFT, by Camilo A. Mesa, Laia Francàs, Ke R. Yang, Pablo Garrido-Barros, Ernest Pastor, Yimeng Ma, Andreas Kafizas, Timothy E. Rosser, Matthew T. Mayer, Erwin Reisner, Michael Grätzel, Victor S. Batista, and James R. Durrant
    (additional information)

  135. Phys. Rev. X 10: 021060 (2020) Efficient multiphoton sampling of molecular vibronic spectra on a superconducting bosonic processor, by Christopher S. Wang, Jacob C. Curtis, Brian J. Lester, Yaxing Zhang, Yvonne Y. Gao, Jessica Freeze, Victor S. Batista, Patrick H. Vaccaro, Isaac L. Chuang, Luigi Frunzio, Liang Jiang, S. M. Girvin, Robert J. Schoelkopf
    (additional information) (further additional information)

  136. Nanoscale 11: 16677 (2019) Catalytic manganese oxide nanostructures for the reverse water gas shift reaction, by Yulian He, Ke R. Yang, Ziwei Yu, Zachary S. Fishman, Laura A. Achola, Zachary M. Tobin, Jake A. Heinlein, Shu Hu, Steven L. Suib, Victor S. Batista, and Lisa D. Pfefferle
    (additional information)

  137. Phys. Chem. Chem. Phys. 21: 20840 (2019) Thermodynamics of the S2-to-S3 State Transition of the Oxygen-Evolving Complex of Photosystem II, by Muhamed Amin, Divya Kaur, Ke R. Yang, Jimin Wang, Zainab Mohamed, Gary W. Brudvig, M.R. Gunner, and Victor S. Batista
    (additional information)

  138. Cell. Mol. Life Sci. 76: 1-23 (2019) Copper-mediated thiol potentiation and mutagenesis-guided modeling suggest a highly conserved copper-binding motif in human OR2M3, by Franziska Haag, Lucky Ahmed, Krystle Reiss, Eric Block, Victor S. Batista, and Dietmar Krautwurst
    (additional information)

  139. J. Chem. Phys. 151: 034108 (2019) Multi-time Formulation of Matsubara Dynamics, by Kenneth A. Jung, Pablo E. Videla, and Victor S. Batista
    (additional information)

  140. J. Phys. Chem. Lett. 10(14): 4051-4062 (2019) The JPC Periodic Table, by George C. Schatz,Anne B. McCoy,Joan-Emma Shea,Catherine J. Murphy,Gregory Scholes,Victor Batista,Kankan Bhattacharyya,Juan Bisquert,Daniel Crawford,Tanja Cuk,Robert Dickson,Howard Fairbrother,Maria Forsyth,John Fourkas,Franz Geiger,Andrew Gewirth,Theodore Goodson III,Gillian R. Goward,Hua Guo,Gregory V. Hartland,Pavel Jungwirth,Stephan Link,Gang-yu Liu,Zhi-Pan Liu,Benedetta Mennucci,Timothy Minton,Amy S. Mullin,Oleg Prezhdo,William F. Schneider,Benjamin Schwartz,Neil Snider,Gemma Solomon,Eric Weitz,Xueming Yang,Arun Yethiraj,Francisco Zaera,Martin Zanni,Jin Zhang,Haizheng Zhong,Timothy Zwier

  141. J. Phys. Chem. B 127(27): 5769-5781 (2019) Chiral Inversion of Amino Acids in Antiparallel β-Sheets at Interfaces Probed by Vibrational Sum Frequency Generation Spectroscopy, by Ethan A. Perets, Pablo E. Videla, Elsa C. Y. Yan, and Victor S. Batista
    (additional information)

  142. Chem. Sci. 10: 6844-6854 (2019) Hammett neural networks: prediction of frontier orbital energies of tungsten–benzylidyne photoredox complexes, by Alexander M. Chang, Jessica G. Freeze and Victor S. Batista
    (additional information)

  143. J. Phys. Chem. C 123(20): 12599-12607 (2019) Vibronic Effects in the Ultrafast Interfacial Electron Transfer of Perylene-Sensitized TiO2 Surfaces, by Robson S. Oliboni, Han Yan, Hao Fan, Baxter Abraham, Joseph P. Avenoso, Elena Galoppini, Victor S. Batista, Lars Gundlach, and Luis G. C. Rego
    (additional information)

  144. Photosyn. Res. 141: 331-341 (2019) Relative stability of the S2 isomers of the oxygen evolving complex of photosystem II, by Divya Kaur, Witold Szejgis, Junjun Mao, Muhamed Amin, Krystle M. Reiss, Mikhail Askerka, Xiuhong Cai, Umesh Khaniya, Yingying Zhang, Gary W. Brudvig, Victor S. Batista, M. R. Gunner
    (additional information)

  145. J. Phys. Chem. C 123(16): 10178-10190 (2019) Effect of Electronic Coupling on Electron Transfer Rates from Photoexcited Naphthalenediimide Radical Anion to Re(bpy)(CO)3X, by Jose F. Martinez, Nathan T. La Porte, Subhajyoti Chaudhuri, Alessandro Sinopoli, Youn Jue Bae, Muhammad Sohail,Victor S. Batista,Michael R. Wasielewski

  146. ACS Earth Space Chem. 3(2): 158-169 (2019) Atmospheric β-Caryophyllene-Derived Ozonolysis Products at Interfaces, by Ariana Gray Bé, Hilary M. Chase, Yangdongling Liu, Mary Alice Upshur, Yue Zhang, Aashish Tuladhar, Zizwe A. Chase, Aleia D. Bellcross, Hong-Fei Wang, Zheming Wang, Victor S. Batista, Scot T. Martin, Regan J. Thomson,Franz M. Geiger

  147. Chem. Rev. 119: 6595-6612 (2019) Search for Catalysts by Inverse Design: Artificial Intelligence, Mountain Climbers, and Alchemists, by Jessica G. Freeze,H. Ray Kelly, and Victor S. Batista

  148. J. Phys. Chem. B 123(16): 3452-3461 (2019) Exploring Allosteric Pathways of a V-Type Enzyme with Dynamical Perturbation Networks, by Aria Gheeraert,† Lorenza Pacini, Victor S. Batista, Laurent Vuillon, Claire Lesieur, and Ivan Rivalta
    (additional information)

  149. J. Phys. Chem. Lett. 10: 2657-2662 (2019) Regioselective Ultrafast Photoinduced Electron Transfer from Naphthols to Halocarbon Solvents, by Subhajyoti Chaudhuri, Atanu Acharya, Erik T. J. Nibbering, Victor S. Batista
    (additional information)

  150. Acc. Chem. Res. 52(5): 1289-1300 (2019) Heterogenized Molecular Catalysts: Vibrational Sum-Frequency Spectroscopic, Electrochemical, and Theoretical Investigations, by Aimin Ge, Benjamin Rudshteyn, Pablo E. Videla, Christopher J. Miller, Clifford P. Kubiak, Victor S. Batista, and Tianquan Lian

  151. Chem. Soc. Rev. 48: 1865-1873 (2019) Collaboration between experiment and theory in solar fuels research, by Jacob A. Spies, Ethan A. Perets, Katherine J. Fisher, Benjamin Rudshteyn, Victor S. Batista, Gary W. Brudvig and Charles A. Schmuttenmaer

  152. Inorganics 7(3): 39 (2019) Water Network Dynamics Next to the Oxygen-Evolving Complex of Photosystem II, by Krystle Reiss, Uriel N. Morzan, Alex T. Grigas, and Victor S. Batista
    (additional information)

  153. Biochemistry 58(10): 1379-1387 (2019) D1-S169A Substitution of Photosystem II Perturbs Water Oxidation, by Ipsita Ghosh, Gourab Banerjee, Christopher J Kim, Krystle Reiss, Victor S. Batista, Richard J. Debus, and Gary W. Brudvig
    (additional information)

  154. ACS Appl. Mater. Interfaces 11(8): 8000-8008 (2019) Strongly Coupled Phenazine-Porphyrin Dyads: Light-Harvesting Molecular Assemblies with Broad Absorption Coverage, by Shin Hee Lee, Adam J. Matula, Gongfang Hu, Jennifer Troiano, Christopher Karpovich, Robert H. Crabtree, Victor S. Batista, and Gary W. Brudvig
    (additional information)

  155. J. Phys. Chem. C 123(1): 131-143 (2019) High-Energy Charge-Separated States by Reductive Electron Transfer Followed by Electron Shift in Tetraphenylethylene – Aluminum(III) Porphyrin – Fullerene Triad, by Niloofar Zarrabi, Christian Agatemor, Gary N. Lim, Adam J. Matula, Brandon J Bayard, Victor S. Batista, Francis D'Souza, and Prashanth K Poddutoori
    (additional information)

  156. Proc. Natl. Acad. Sci. USA 115(52): E12201–E12208 (2018) Eigenvector centrality for characterization of protein allosteric pathways, by Christian F. A. Negre, Uriel N. Morzan, Heidi P. Hendrickson, Rhitankar Pal, George P. Lisi, J. Patrick Loria, Ivan Rivalta, Junming Hoi, and Victor S. Batista

  157. ACS Catal 8(11): 10131-10136 (2018) Unusual Stability of a Bacteriochlorin Electrocatalyst under Reductive Conditions. A Case Study on CO2 Conversion to CO, by Jianbing Jiang, Adam J. Matula, John R. Swierk, Neyen Romano, Yueshen Wu, Victor S. Batista, Robert H. Crabtree, Jonathan S. Lindsey, Hailiang Wang, and Gary W. Brudvig

  158. Inorg. Chem 57: 15474-15480 (2018) Inverse Design of a Catalyst for Aqueous CO/CO2 Conversion Informed by the NiII–Iminothiolate Complex, by Alexander M. Chang, Benjamin Rudshteyn , Ingolf Warnke, and Victor S. Batista

  159. J. Am. Chem. Soc. 140: 17643-17656 (2018) CO2 Reduction Catalysts on Gold Electrode Surfaces Influenced by Large Electric Fields, by Melissa L. Clark, Aimin Ge, Pablo E. Videla, Benjamin Rudshteyn, Christopher J. Miller, Jia Song, Victor S. Batista, Tianquan Lian, and Clifford P. Kubiak

  160. J. Chem. Phys C 122: 26018-26031 (2018) Distinct Binding of Rhenium Catalysts on Nanostructured and Single-Crystalline TiO2 Surfaces Revealed by Two-Dimensional Sum Frequency Generation Spectroscopy, by Heather Vanselous, Pablo E. Videla, Victor S. Batista, and Poul B. Petersen

  161. Biochemistry 57: 5925-5929 (2018) Reduced Occupancy of the Oxygen-Evolving Complex of Photosystem II Detected in Cryo-Electron Microscopy Maps, by Jimin Wang, Krystle Reiss, Gary W. Brudvig, and Victor S. Batista

  162. Proc. Natl. Acad. Sci. USA 115(43): E10022-E10031 (2018) The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1, by Kirsten M. Knecht, Olga Buzovetsky, Constanze Schneider, Dominique Thomas, Vishok Srikanth, Lars Kaderali, Florentina Tofoleanu, Krystle Reiss, Nerea Ferreirós, Gerd Geisslinger, Victor S. Batista, Xiaoyun Ji, Jindrich Cinatl Jr., Oliver T. Keppler, and Yong Xiong

  163. QRB 51, e9, 1-11 (2018) Key role of the REC lobe during CRISPR–Cas9 activation by ‘sensing’, ‘regulating’, and ‘locking’ the catalytic HNH domain, by Giulia Palermo, Janice S. Chen, Clarisse G. Ricci, Ivan Rivalta, Martin Jinek, Victor S. Batista, Jennifer A. Doudna,J. Andrew McCammon

  164. ACS Appl. Mater. Interfaces 11(6): 5616-5622 (2018) Facet-Dependent Kinetics and Energetics of Hematite for Solar Water Oxidation Reactions, by Wei Li,Ke R. Yang, Xiahui Yao, Yumin He, Qi Dong, Gary W. Brudvig, Victor S. Batista, Dunwei Wang

  165. ACS Catal. 8(9): 7952-7960 (2018) A Water Nucleophilic Attack Mechanism for the CuII(pyalk)2 Water Oxidation Catalyst, by Benjamin Rudshteyn, Katherine J. Fisher, Hannah M. C. Lant, Ke R. Yang, Brandon Q. Mercado, Gary W. Brudvig, Robert H. Crabtree, and Victor S. Batista

  166. Chem. Commun 54.7971 (2018) Ultrafast proton-assisted tunneling through ZrO2 in dye-sensitized SnO2-core/ZrO2-shell films, by John R. Swierk, Nicholas S. McCool, Jason A. Rohr,Svante Hedstrom,Steven J. Konezny, Coleen T. Nemes, Pengtao Xu,Victor S. Batista,Thomas E. Mallouk,Charles A. Schmuttenmaer

  167. Chem. Eur. J. 10.1002 (2018) The Behavior of the Ru-bda Water Oxidation Catalysts at Low Oxidation States, by Roc Matheu,Abolfazl Ghaderian,Laia Francàs,Petko Chernev,Mehmed Z. Ertem,Jordi Benet- Buchholz,Victor Batista,Michael Haumann,Carolina Gimbert-Suriñach,Xavier Sala,Antoni Llobet
    (additional information)

  168. ACS Cent. Sci. 4(9): 1166-1172 (2018) End-On Bound Iridium Dinuclear Heterogeneous Catalysts on WO3 for Solar Water Oxidation, by Yanyan Zhao, Xingxu Yan,Ke R. Yang,Sufeng Cao,Qi Dong,James E. Thorne,Kelly L. Materna,Shasha Zhu,Xiaoqing Pan,Maria Flytzani-Stephanopoulos,Gary W. Brudvig,Victor S. Batista, Dunwei Wang
    (additional information)

  169. J. Chem. Phys 148: 244105 (2018) Inclusion of nuclear quantum effects for simulations of nonlinear spectroscopy, by Jung, K, Videla, P, Batista, V
    (additional information)

  170. J. Chem. Theory Comput 14(6): 3351-3362 (2018) Classical Optimal Control for Energy Minimization Based On Diffeomorphic Modulation Under Observable-Response-Preserving Homotopy, by Soley, M, Markmann, A, Batista, V

  171. Angew. Chem. Int. Ed 57: 7116-7119 (2018) Nanosecond Dynamics Regulate the MIF-Induced Activity of CD74, by Pantouris G, Ho J, Shah D, Syed MA, Leng L, Bhandari V, Bucala R, Batista VS, Loria JP, Lolis E

  172. Proc. Natl. Acad. Sci. USA 115(17): E3950-E3958 (2018) Molecular Mechanism of Activation of Human Musk Receptors OR5AN1 and OR1A1 by (R)-muscone and Diverse Other Musk-Smelling Compounds, by Lucky Ahmeda, Yuetian Zhangb, Eric Blockc, Michael Buehld, Michael J. Corrd, Rodrigo A. Cormaniche, Sivaji Gundalac, Hiroaki Matsunamif, David O’Hagand, Mehmet Ozbila, Yi Panb, Sivakumar Sekharana, Nicholas Tena, Mingan Wangh, Mingyan Yangd, Qingzhi Zhangd, Ruina Zhangb, Victor S. Batistaa, and Hanyi Zhuan

  173. Chem. Senses 43(5): 357-366 (2018) A Multispecific Investigation of the Metal Effect in Mammalian Odorant Receptors for Sulfur-Containing Compounds, by Ruina Zhang, Yi Pan, Lucky Ahmed, Eric Block, Yuetian Zhang, Victor S. Batista, Hanyi Zhuang

  174. J. Am. Chem. Soc. 140(15): 5290-5299 (2018) Phenothiazine Radical Cation Excited States as Super-oxidants for Energy Demanding Reactions, by Joseph A. Christensen, Brian T Phelan, Subhajyoti Chaudhuri, Atanu Acharya, Victor S. Batista, and Michael R. Wasielewski
    (additional information)

  175. Org. Biomol. Chem 16: 2541-2548 (2018) Carbon Chain Shape Selectivity by the Mouse Olfactory Receptor OR-I7, by Min Ting Liu, Jianghai Ho, Jason K. Liu, Radhanath Purakait, Uriel N. Morzan, Lucky Ahmed, Victor S. Batista, Hiroaki Matsunami, Kevin Ryan

  176. Proc. Natl. Acad. Sci. USA 115(12): 2902-2907 (2018) Stable Iridium Dinuclear Heterogeneous Catalysts Supported on Metal-Oxide Substrate for Solar Water Oxidation, by Yanyan Zhao, Ke R. Yang, Zechao Wang, Xingxu Yan, Sufeng Cao, Yifan Ye, Qi Dong, Xizi Zhang, James E. Thorne, Lei Jin, Kelly L. Materna, Antonios Trimpalis, Hongye Bai, Sirine C. Fakra, Xiaoyan Zhong, Peng Wang, Xiaoqing Pan, Jinghua Guo, Maria Flytzani-Stephanopoulos, Gary W. Brudvig, Victor S. Batista and Dunwei Wang

  177. J. Phys. Chem. C. 122(25): 13944-13952 (2018) Dopant-Dependent SFG Response of Rhenium CO2 Reduction Catalysts Chemisorbed on SrTiO3 (100) Single Crystals, by Aimin Ge, Pablo E. Videla, Benjamin Rudshteyn, Qiliang Liu, Victor S. Batista, and Tianquan Lian

  178. Nat. Comm. 9: 924 (2018) Nitrogen-Doped Tungsten Carbide Nanoarray as an Efficient Bifunctional Electrocatalyst for Water Splitting in Acid, by Nana Han, Ke R. Yang, Zhiyi Lu, Yingjie Li, Wenwen Xu, Tengfei Gao, Zhao Cai, Ying Zhang, Victor S. Batista, Wen Liu, Xiaoming Sun

  179. Coord. Chem. Rev. 361: 98-119 (2018) Photoexcited Radical Anion Super-Reductants for Solar Fuels Catalysis, by Nathan T. La Porte, Jose F. Martinez, Subhajyoti Chaudhuri, Svante Hedström, Victor S. Batista, Michael R. Wasielewski

  180. ACS Appl. Mater. Interfaces 10(10): 8574-8584 (2018) Investigating the Role of Copper Oxide in Electrochemical CO2 Reduction in Real Time, by Lily Mandal, Ke R. Yang, Mallikarjuna Rao Motapothula, Dan Ren, Peter Lobaccaro, Abhijeet Patra, Matthew Sherburne, Victor S. Batista, Boon Siang Yeo, Joel W. Ager, Jens Martin, and Thirumalai Venkatesan

  181. J. Chem. Theory Comput. 14(3): 1198-1205 (2018) Floquet Study of Quantum Control of the cis-trans Photoisomerization of Rhodopsin, by Pablo E. Videla, Andreas Markmann, Victor S. Batista

  182. J. Phys. Chem. C. 122(25): 13529-13539 (2018) Direct Interfacial Electron Transfer from High-Potential Porphyrins into Semiconductor Surfaces: A Comparison of Linkers and Anchoring Groups, by Jianbing Jiang, Jacob A. Spies, John R. Swierk, Adam J. Matula, Kevin P. Regan, Neyen Romano, Bradley J. Brennan, Robert H. Crabtree,Victor S. Batista, Charles A. Schmuttenmaer, Gary W. Brudvig

  183. Nat. Comm. 9: 415 (2018) Active Sites of Copper-Complex Catalytic Materials for Electrochemical Carbon Dioxide Reduction, by Zhe Weng, Yueshen Wu, Maoyu Wang, Jianbing Jiang, Ke Yang, Shengjuan Huo, Xiao-Feng Wang, Qing Ma, Gary W. Brudvig, Victor S. Batista, Yongye Liang, Zhenxing Feng and Hailiang Wang
    (additional information)

  184. J. Am. Chem. Soc. 140: 1824-1833 (2018) Hydrophobic CuO Nanosheets Functionalized with Organic Adsorbates, by Yulian He, Zachary S. Fishman, Ke R. Yang, Brandon Ortiz, Chaolun Liu, Julia Goldsamt, Victor S. Batista, Lisa D. Pfefferle

  185. J. Chem. Theory Comput. 14: 867-876 (2018) Can TDDFT Describe Excited Electronic States of Naphthol Photoacids? A Closer Look with EOM-CCSD, by Atanu Acharya, Subhajyoti Chaudhuri, and Victor S. Batista

  186. J. Phys. Chem. C. (A&B) 121: 28212-282130 (2017) Is the Supporting Information the Venue for Reproducibility and Transparency?, by Benjamin Rudshteyn, Atanu Acharya, Victor S. Batista

  187. Int. J. Quant. Chem. 118: e25555 (2017) Mechanistic Study of CO/CO2 Conversion Catalyzed by a Biomimetic Ni(II)-Iminothiolate Complex, by Yueshen Wu, Benjamin Rudshteyn, Ingolf Warnke, Dequan Xiao and Victor S. Batista

  188. J. Phys. Chem. Lett. 9: 406-412 (2018) Electron-Hole-Pair-Induced Vibrational Energy Relaxation of Rhenium Catalysts on Gold Surfaces, by Aimin Ge, Benjamin Rudshteyn, Jingyi Zhu, Reinhard J. Maurer, Victor S. Batista, and Tianquan Lian
    (additional information)

  189. Dalton Trans. 46: 16089-16095 (2017) Characterization of Ammonia Binding to the Second Coordination Shell of the Oxygen-Evolving Complex of Photosystem II, by Manoj Mandal, Mikhail Askerka, Gourab Banerjee, Muhammed Amin, Gary W. Brudvig, Victor S. Batista and Marilyn R. Gunner

  190. J. Chem. Theory Comput. 13: 6000-6009 (2017) Electron Transfer Assisted by Vibronic Coupling from Multiple Modes, by Subhajyoti Chaudhuri, Svante Hedström, Dalvin D. Méndez-Hernández, Heidi Phillips Hendrickson, Kenneth Albert Jung, Junming Ho, and Victor S. Batista
    (highlight slide)

  191. J. Am. Chem. Soc. 139: 16466-16469 (2017) Thousandfold Enhancement of Photoreduction Lifetime in Re(bpy)(CO)3 via Spin-Dependent Electron Transfer from a Perylene-diimide Radical Anion Donor, by Svante Hedström, Subhajyoti Chaudhuri, Nathan T. La Porte, Benjamin Rudshteyn, Jose F. Martinez, Michael R. Wasielewski, and Victor S. Batista

  192. Nat. Mater. 16: 1216-1224 (2017) Robust Resistive Memory Devices Using Solution-Processable Metal-Coordinated Azo Aromatics, by Sreetosh Goswami, Adam J. Matula, Santi P. Rath, Svante Hedström, Surajit Saha, Meenakshi Annamalai, Debabrata Sengupta, Abhijeet Patra, Siddhartha Ghosh, Hariom Jani, Soumya Sarkar, Mallikarjuna Rao Motapothula, Christian A. Nijhuis, Jens Martin, Sreebrata Goswami, Victor S. Batista, and T. Venkatesan
    (additional information)

  193. Protein Sci. 26: 2410-2416 (2017) On the Relationship Between Cumulative Correlation Coefficients and the Quality of Crystallographic Data Sets, by Jimin Wang, Gary W. Brudvig, Victor S. Batista and Peter B. Moore
    (highlight slide)

  194. J. Phys. Chem. C 121: 22690–22699 (2017) Linker Length-Dependent Electron-Injection Dynamics of Trimesitylporphyrins on SnO2 Films, by Shin Hee Lee, Kevin P. Regan, Svante Hedström, Adam J. Matula, Subhajyoti Chaudhuri, Robert H. Crabtree, Victor S. Batista, Charles A. Schmuttenmaer and Gary W. Brudvig

  195. J. Phys. Chem. B 121: 9382-9388 (2017) XFEL Radiation Damage Through the S-State Cycle of the Oxygen-Evolving Complex of Photosystem II, by Muhamed Amin, Mikhail Askerka, Victor S. Batista, Gary W. Brudvig, Marilyn R. Gunner

  196. ACS Energy 2: 2299-2306 (2017) Crystallographic Data Support the Carousel Mechanism of Water Supply to the Oxygen-Evolving Complex of Photosystem II, by Jimin Wang, Mikhail Askerka, Gary W. Brudvig, Victor S. Batista
    (highlight slide)

  197. J. Am. Chem. Soc. 139: 12907-12910 (2017) Electronic π-delocalization Boosts Catalytic Water Oxidation by Cu(II) Molecular Catalysts Heterogenized on Graphene Sheets, by Pablo Garrido-Barros, Carolina Gimbert-Suriñach, Dooshaye Moonshiram, Antonio Picón, Pere Monge, Victor S. Batista, and Antoni Llobet

  198. J. Phys. Chem. C 121: 19053-19062 (2017) Charge Transport and Rectification in Donor-Acceptor Dyads, by Svante Hedström, Adam J. Matula, Victor S. Batista

  199. Nanoscale 9: 12984-12995 (2017) Hard Templating Ultrathin Polycrystalline Hematite Nanosheets: Effect of Nano-dimension on CO2 to CO Conversion via the Reverse Water Shift Reaction, by Zachary S. Fishman, Yulian He, Ke R. Yang, Amanda Lounsbury, Junqing Zhu, Thanh Minh Tran, Julie B. Zimmerman, Victor S. Batista, Lisa D. Pfefferle
    (additional information)

  200. J. Phys. Chem. C 121: 18674-18682 (2017) Interfacial Structure and Electric Field Probed by in situ Electrochemical Vibrational Stark Effect Spectroscopy and Computational Modeling, by Aimin Ge, Pablo E. Videla, Gwendolynne L. Lee, Benjamin Rudshteyn, Jia Song, Clifford P. Kubiak, Victor S. Batista, and Tianquan Lian

  201. J. Phys. Chem. C 121: 14222-14227 (2017) Mechanistic Insights into Surface Chemical Interactions between Lithium Polysulfides and Transition Metal Oxide, by Yiren Zhong, Ke R. Yang, Wen Liu, Peng He, Victor S. Batista, and Hailiang Wang

  202. J. Am. Chem. Soc. 139: 16028-16031 (2017) Protospacer Adjacent Motif-Induced Allostery Activates CRISPR-Cas9, by Giulia Palermo, Clarisse G. Ricci, Amendra Fernando, Rajshekhar Basak, Martin Jinek, Ivan Rivalta, Victor S. Batista, and J. Andrew McCammon

  203. ACS Catalysis 7: 6134-6143 (2017) Thermodynamic and Structural Factors that Influence the Redox Potentials of Tungsten-Alkylidyne Complexes, by Benjamin Rudshteyn, Hunter B. Vibbert, Richard May, Eric Wasserman, Ingolf Warnke, Michael D. Hopkins, and Victor S. Batista

  204. ACS Catalysis 7: 5282-5288 (2017) Electrode-Ligand Interactions Dramatically Enhance CO2 Conversion to CO by the [Ni(cyclam)](PF6)2 Catalyst, by Yueshen Wu, Benjamin Rudshteyn, Almagul Zhanaidarova, Jesse D. Froehlich, Wendu Ding, Clifford P. Kubiak, and Victor S. Batista.

  205. J. Chem. Theory Comput. 13: 4034-4042 (2017) The TT-SOFT Method: Multidimensional Nonadiabatic Quantum Dynamics, by Samuel M. Greene and Victor S. Batista.

  206. Angew. Chem. Int. Ed. 56: 9111-9115 (2017) Molecular Antimony Complexes for Electrocatalysis: Activity of a Main Group Element in Proton Reduction, by Jianbing Jiang, Kelly L. Materna, Svante Hedström, Ke R. Yang, Robert H. Crabtree, Victor S. Batista, and Gary W. Brudvig.

  207. J. Phys. Chem. C, 121: 14484-14497 (2017) Interfacial Electron Transfer Followed by Photooxidation in N,N-Bis(p-anisole)aminopyridine-Aluminum(III) Porphyrin-Titanium(IV) Oxide Self-Assembled Photoanodes, by Gary N. Lim, Svante Hedström, Kenneth A. Jung, Pierce A. D. Smith, Victor S. Batista, Francis D'Souza, Art van der Est and Prashanth K. Poddutoori.

  208. Proc. Natl. Acad. Sci. USA 114: E5513-E5521 (2017) Triplet-Triplet Energy Transfer in Artificial and Natural Photosynthetic Antennas, by Junming Ho, Elizabeth Kish, Dalvin D. Méndez-Hernández, Katherine WongCarter, Smitha Pillai, Gerdenis Kodis, Jens Niklas, Oleg G. Poluektov, Devens Gust, Thomas A. Moore, Ana L. Moore, Victor S. Batista, Bruno Robert.
    (additional information)

  209. Protein Sci. 26:1692-1697 (2017) Effects of Aligned α-Helix Peptide Dipoles on Experimental Electrostatic Potentials, by Jimin Wang, Pablo E. Videla and Victor S. Batista.

  210. J. Chem. Phys. 146: 215104 (2017) Probing the Remarkable Thermal Kinetics of Visual Rhodopsin with E181Q and S186A Mutants, by Ying Guo, Heidi P. Hendrickson, Pablo E. Videla, Ya-Na Chen, Junming Ho, Sivakumar Sekharan, Victor S. Batista, John C. Tully, Elsa C. Yan

  211. J. Phys. Chem. C 2017: 11985-11990 (2017) Inferring Protonation States of Hydroxamate Adsorbates on TiO2 Surfaces, by Benjamin Rudshteyn, Christian F.A. Negre, Robson S. Oliboni, Adriano Monti, Jeffrey Chen, Robert H. Crabtree, Luis G.C. Rego, Victor S. Batista.

  212. Nat. Prod. Rep. 34: 529-557 (2017) The Role of Metals in Mammalian Olfaction of Low Molecular Weight Organosulfur Compounds, by Eric Block, Victor S. Batista, Hiroaki Matsunami, Hanyi Zhuang, Lucky Ahmed.

  213. Chem. Phys. Lett. 683:49-56 (2017) Ultrafast Photo-Induced Charge Transfer of 1-Naphthol and 2-Naphthol to Halocarbon Solvents, by Subhajyoti Chaudhuri, Benjamin Rudshteyn, Mirabelle Prémont-Schwarz, Dina Pines, Ehud Pines, Dan Huppert, Erik T.J. Nibbering, Victor S. Batista.

  214. Proc. Natl. Acad. Sci. USA 114: 3414-3423 (2017) Altering the Allosteric Pathway in IGPS Suppresses Millisecond Motions and Catalytic Activity, by George P. Lisi, Kyle W. East, Victor S. Batista and J. Patrick Loria.

  215. Chem. Sci. 8: 3821-3831 (2017) Photoinduced Electron Transfer from Rylenediimide Radical Anions and Dianions to Re(Bpy)(CO)2 Using Red and Near-Infrared Light, by Nathan T. La Porte, Jose F. Martinez, Svante Hedström, Benjamin Rudshteyn, Brian T. Phelan, Catherine M. Mauck, Ryan M. Young, Victor S. Batista and Michael R. Wasielewski.

  216. Proc. Natl. Acad. Sci. USA 114: 3578-3583 (2017) Ultrathin Dendrimer-Graphene Oxide Composite Film for Stable Cycling Lithium-Sulfur Batteries, by Wen Liu, Jianbing Jiang, Ke R. Yang, Yingying Mi, Piranavan Kumaravadivel, Yiren Zhong, Qi Fan, Zhe Weng, Zishan Wu, Judy J. Cha, Henghui Zhou, Victor S. Batista, Gary W. Brudvig and Hailiang Wang.

  217. Inorg. Chem. 56: 3214-3226 (2017) Electrochemical Reduction of CO2 Catalyzed by Re(pyridine-oxazoline)(CO)3Cl Complexes, by John K. Nganga, Christian R. Samanamu, Joseph M. Tanski, Carlos Pacheco, Cesar Saucedo, Victor S. Batista, Kyle A. Grice, Mehmed Z. Ertem, and Alfredo M. Angeles-Boza.

  218. Chem. Phys. Lett. 683: 199-204 (2017) Orientations of Nonlocal Vibrational Modes from Combined Experimental and Theoretical Sum Frequency Spectroscopy, by Hilary M. Chase, Shunli Chen, Li Fu, Mary A. Upshur, Benjamin Rudshteyn, Regan J. Thomson, Hong-Fei Wang, Regan J. Thomson, Victor S. Batista, and Franz M. Geiger.

  219. J. Phys. Chem. B 121: 1020-1025 (2017) Energetics of the S2 State Spin Isomers of the Oxygen-Evolving Complex of Photosystem II, by David J. Vinyard, Sahr Khan, Mikhail Askerka, Victor S. Batista and Gary W. Brudvig.
    (additional information) (highlight slide)

  220. ACS Energy 2: 397-407 (2017) Insights into Photosystem II from Isomorphous Difference Fourier Maps of Femtosecond X-ray Diffraction Data and Quantum Mechanics/Molecular Mechanics Structural Models, by Jimin Wang, Mikhail Askerka, Gary W. Brudvig, and Victor S. Batista.

  221. J. Phys. Chem. A 121: 3239-3246 (2017) Unanticipated Stickiness of α-Pinene, by Hilary M. Chase, Junming Ho, Mary A. Upshur, Regan J. Thomson, Victor S. Batista, and Franz M. Geiger.

  222. Biochemistry 56: 96-106 (2017) Characterization of PTP1B Inhibition by Chlorogenic Acid and Cichoric Acid, by James M. Lipchock, Heidi P. Hendrickson, Bonnie B. Douglas, Kelly E. Bird, Patrick S. Ginther, Ivan Rivalta, Nicholas S. Ten, Victor S. Batista and J. Patrick Loria.

  223. Acc. Chem. Res. 50, 41-48 (2017) The O2-Evolving Complex of Photosystem II: Recent Insights from QM/MM, EXAFS and Femtosecond X-ray Crystallography Data, by Mikhail Askerka, Gary W. Brudvig and Victor S. Batista.
    (highlight slide)

  224. Chem. Sci. 8: 1642-1652 (2017) A Full Set of Iridium(IV) Pyridine-Alkoxide Stereoisomers: Highly Geometry-Dependent Redox Properties, by Dimitar Y. Shopov, Benjamin Rudshteyn, Jesús Campos, David J. Vinyard, Victor S. Batista, Gary W. Brudvig, Robert H. Crabtree.

  225. J. Phys. Chem. 120: 28971-28982 (2016) High-Potential Porphyrins Supported on SnO2 and TiO2 Surfaces for Photoelectrochemical Applications, by Jianbing Jiang, John R. Swierk, Kelly L. Materna, Svante Hedström, Shin Hee Lee, Robert H. Crabtree, Charles A. Schmuttenmaer, Victor S. Batista, Gary W. Brudvig.

  226. Biochemistry 55: 6484-6494 (2016) Allosteric Communication Disrupted by Small Molecule Binding to the Imidazole Glycerol Phosphate Synthase Protein-Protein Interface, by Ivan Rivalta, George P. Lisi, Ning-Shiuan Snoeberger, Gregory Manley, J. Patrick Loria and Victor S. Batista.
    (additional information)

  227. Proc. Int. Conference on Ultrafast Phenomena XX. Optical Society of America (2016) Ultrafast Photoinduced Charge Transfer of 1-Naphthol and 2-Naphthol Photoacids to Halogenated Solvents, by Mirabelle Prémont-Schwarz, Subhajyoti Chaudhuri, Dina Pines, Ehud Pines, Dan Huppert, Victor S. Batista, and Erik T.J. Nibbering.

  228. Angew. Chem. Int. Ed. 128: 15038-15042 (2016) Ferrocene-Promoted Long-Cycle Lithium-Sulfur Batteries, by Yingying Mi, Wen Liu, Ke R. Yang, Jianbing Jiang, Qi Fan, Zhe Weng, Yiren Zhong, Zishan Wu, Gary W. Brudvig, Victor S. Batista, Henghui Zhou, and Hailiang Wang.

  229. J. Am. Chem. Soc. 138: 13281-13288 (2016) Smelling Sulfur: Copper and Silver Regulate the Response of Human Odorant Receptor OR2T11 to Low Molecular Weight Thiols, by Shengju Li, Lucky Ahmed, Ruina Zhang, Yi Pan, Hiroaki Matsunami, Jessica L. Burger, Eric Block,Victor S. Batista, and Hanyi Zhuang.
    (additional information)

  230. ACS Biomat Sci Eng 2: 1856-1861 (2016) Fabrication of Modularly Functionalizable Microcapsules Using Protein-Based Technologies, by Ashley C. Schloss, Wei Liu, Danielle M. Williams, Gilad Kaufman, Heidi P. Hendrickson, Benjamin Rudshteyn, Li Fu, Hongfei Wang, Victor S. Batista, Chinedum Osuji, Elsa C. Y. Yan, and Lynne Regan.
    (additional information)

  231. ChemCatChem 8: 3453-3457 (2016) Formate to Oxalate: A Crucial Step for Conversion of CO2 into Multi-Carbon Compounds, by Prasad S. Lakkaraju, Mikhail Askerka, Heidie Beyer, Charles T. Ryan, Tabbetha Dobbins, Christopher Bennett, Jerry J. Kaczur, and Victor S. Batista.
    (additional information)

  232. Nanoscale 8: 16357-16362 (2016) Controlling The Rectification Properties of Molecular Junctions Through Molecule-Electrode Coupling, by Matthieu Koepf, Christopher Koenigsmann, Wendu Ding, Arunbah Batra, Christian F.A. Negre, Latha Venkataraman, Gary W. Brudvig, Victor S. Batista, Charles A. Schmuttenmaer, Robert H. Crabtree.

  233. J. Phys. Chem. C 120: 20006-20015 (2016) Hot Hole Hopping in a Polyoxotitanate Cluster Terminated with Catechol Electron Donors, by Jian-Hua Bao, Lars Gundlach, Zhihao Yu, Jason B. Benedict, Robert C. Snoeberger, Victor S. Batista, Philip Coppens, and Piotr Piotrowiak.

  234. J. Am. Chem. Soc. 138: 10978-10985 (2016) Fundamental Role of Oxygen Stoichiometry in Controlling the Band Gap and Reactivity of Cupric Oxide Nanosheets, by Zachary S. Fishman, Benjamin Rudshteyn, Yulian He, Bolun Liu, Subhajyoti Chaudhuri, Mikhail Askerka, Gary L. Haller, Victor S. Batista, Lisa D. Pfefferle.

  235. Biochemistry 55: 4432-4436 (2016) Ammonia Binding in the Second Coordination Sphere of the Oxygen-Evolving Complex of Photosystem II, by David J. Vinyard, Mikhail Askerka, Richard J. Debus, Victor S. Batista and Gary W. Brudvig.
    (highlight slide)

  236. Inorg. Chem. 55: 8121-8129 (2016) An Organometallic Iridium Complex Containing a Dianionic, Tridentate, Mixed Organic-Inorganic Ligand, by Aaron J. Bloomfield, Adam Matula, Brandon Q. Mercado, Victor S. Batista and Robert H. Crabtree.

  237. ACS Catalysis 6: 5371-5377 (2016) Heterogenized Iridium Water-Oxidation Catalyst from a Silatrane Precursor, by Kelly L. Materna, Benjamin Rudshteyn, Bradley J. Brennan, Morgan H. Kane, Aaron J. Bloomfield, Daria L. Huang, Dimitar Y. Shopov, Victor S. Batista, Robert H. Crabtree, and Gary W. Brudvig.

  238. Phys. Rev. B 94 (11), 115432 (2016) Ab-Initio Tensorial Electronic Friction for Molecules on Metal Surfaces: Nonadiabatic Vibrational Relaxation, by Reinhard J. Maurer, Mikhail Askerka, Victor S. Batista and John C. Tully.

  239. Nano Energy 26: 677-691 (2016) Quantitative Structure-Property Relationship Model Leading to Virtual Screening of Fullerene Derivatives: Exploring Structural Attributes Critical for Photoconversion Efficiency of Polymer Solar Cell Acceptors, by Supratik Kar, Natalia Sizochenko, Lucky Ahmed, Victor S. Batista, Jerzy Leszczynski.

  240. Phys. Chem. Chem. Phys. 18: 18678-18682 (2016) Molecular Design of Light-Harvesting Photosensitizers: Effect of Varied Linker Conjugation on Interfacial Electron Transfer, by Jianbing Jiang, John R. Swierk, Svante Hedström, Adam J. Matula, Robert H. Crabtree, Victor S. Batista, Charles A. Schmuttenmaer and Gary W. Brudvig.

  241. J. Am. Chem. Soc. 138: 8076-8079 (2016) Electrochemical CO2 Reduction to Hydrocarbons on a Heterogeneous Molecular Cu Catalyst in Aqueous Solution, by Zhe Weng, Jianbing Jiang, Yueshen Wu, Zishan Wu, Xiaoting Guo, Kelly L. Materna, Wen Liu, Victor S. Batista, Gary W. Brudvig, Hailiang Wang.

  242. New J. Chem. 40: 7373-7378 (2016) Structure-Function Relationships in Single Molecule Rectification by N-Phenylbenzamide Derivatives, by Christopher Koenigsmann, Wendu Ding, Matthieu Koepf, Arunbah Batra, Latha Venkataraman, Christian F.A. Negre, Gary W. Brudvig, Robert H. Crabtree, Victor S. Batista, Charles A. Schmuttenmaer.

  243. J. Phys. Chem. C 120: 20970-20977 (2016) Surface-Induced Anisotropic Binding of a Rhenium CO2-Reduction Catalyst on Rutile TiO2 (110) Surfaces, by Aimin Ge, Benjamin Rudshteyn, Brian T. Psciuk, Dequan Xiao, Jia Song, Chantelle L. Anfuso, Allen M. Ricks, Victor S. Batista and Tianquan Lian.
    (additional information)

  244. Method. Enzymol. 577:443-481 (2016) The MoD-QM/MM Method: Applications to Studies of Photosystem II and DNA G-Quadruplexes, by Mikhail Askerka, Junming Ho, Enrique R. Batista, Jose A. Gascon and Victor S. Batista.

  245. Structure 24, 1155-1166 (2016) Dissecting Dynamic Allosteric Pathways Using Chemically Related Small-Molecule Activators, by George P. Lisi, Gregory A. Manley, Heidi Hendrickson, Ivan Rivalta, Victor S. Batista, J. Patrick Loria.

  246. J. Phys. Chem. C 120: 12578-12589 (2016) Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulations Reveal A Rotationally Fluid Adsorption State of α-Pinene on Silica, by Junming Ho, Brian T. Psciuk, Hilary Chase, Benjamin Rudshteyn, Mary A. Upshur; Li Fu; Regan J. Thomson, Hong-Fei Wang, Franz M. Geiger, and Victor S. Batista.
    (additional information)

  247. Theor. Chem. Acc. 135: 110 (2016) Ultraviolet Vision: Photophysical Properties of the Unprotonated Retinyl Schiff Base in the Siberian Hamster Cone Pigment, by Andrea Bonvicini, Baptiste Demoulin, Salvatore F Altavilla, Artur Nenov, Mohsen MT El-Tahawy, Javier Segarra-Martí, Angelo Giussani, Victor S Batista, Marco Garavelli, Ivan Rivalta.

  248. Phys. Rev. Lett. 116, 217601 (2016) The Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces, by Mikhail Askerka, Reinhard J. Maurer Victor S. Batista and John C. Tully.
    (additional information) (further additional information)

  249. J. Am. Chem. Soc. 138: 5511-5514 (2016) Solution Structures of Highly Active Molecular Ir Water-Oxidation Catalysts from Density Functional Theory Combined with High-Energy X-ray Scattering and EXAFS Spectroscopy, by Ke R. Yang, Adam J. Matula, Gihan Kwon, Jiyun Hong, Stafford W. Sheehan, Julianne M. Thomsen, Gary W. Brudvig, Robert H. Crabtree, David M. Tiede, Lin X. Chen, and Victor S. Batista.
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  250. Biochemistry 55: 981-984 (2016) The S3 State of the O2-Evolving Complex of Photosystem II: Insights from QM/MM, EXAFS and Femtosecond X-ray Diffraction, by Mikhail Askerka, Jimin Wang, David J. Vinyard, Gary W. Brudvig, and Victor S. Batista.
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  251. J. Phys. Chem. A 120: 3260-3269 (2016) A Time-Sliced Thawed Gaussian Propagation Method for Simulations of Quantum Dynamics, by Xiangmeng Kong, Andreas Markmann, and Victor S Batista.

  252. Inorg. Chem. 55: 1623-1632 (2016) Experimental and Theoretical Study of CO2 Insertion into Ruthenium Hydride Complexes, by Srinivasan Ramakrishnan, Kate M. Waldie, Ingolf Warnke, Antonio G. De Crisci, Victor S. Batista, Robert M. Waymouth, Christopher E. D. Chidsey.

  253. J. Am. Chem. Soc. 138: 884-892 (2016) Ultrafast Photoinduced Interfacial Proton Coupled Electron Transfer from CdSe Quantum Dots to 4,4-Bipyridine, by Jinquan Chen, Kaifeng Wu, Benjamin Rudshteyn, Yanyan Jia, Wendu Ding, Zhao-Xiong Xie, Victor S. Batista, and Tianquan Lian.

  254. Sci. Rep. 6: 19940, 1-16 (2016) Allosteric Pathways in the PPARγ-RXRα Nuclear Receptor Complex, by Clarisse G. Ricci, Rodrigo L. Silveira, Ivan Rivalta, Victor S. Batista and Munir S. Skaf.

  255. New J. Chem. 40: 1974-1981 (2016) Facile Solvolysis of a Surprisingly Twisted Tertiary Amide, by Aaron J. Bloomfield, Subhajyoti Chaudhuri, Brandon Q. Mercado, Victor S. Batista and Robert H. Crabtree.

  256. Chem. Comm. 52: 2972-2975 (2016) Molecular Titanium-Hydroxamate Complexes as Models for TiO2, by Surface Binding, Bradley Brennan, Jeffrey Chen, Benjamin Rudshteyn, Subhajyoti Chaudhuri, Brandon Q. Mercado, Victor S Batista, Robert H Crabtree, Gary Brudvig.

  257. J. Phys. Chem. C 120: 1657-1665 (2016) Orientation of Cyano-Substituted Bipyridine Re(I) fac-Tricarbonyl Electrocatalysts Bound to Conducting Au Surfaces, by Melissa L. Clark, Benjamin Rudshteyn, Aimin Ge, Steven A. Chabolla, Charles W. Wachan, Brian T. Psciuk, Jia Song, Gabriele Canzi, Tianquan Lian, Victor S. Batista and Clifford P. Kubiak.

  258. J. Phys. Chem. A 120: 1919-1927 (2016) Assessment of DFT for Computing Sum Frequency Generation Spectra of an Epoxydiol and a Deuterated Isotopologue at Fused Silica/Vapor Interfaces, by Hilary M. Chase, Benjamin Rudshteyn, Brian T. Psciuk, Mary A. Upshur, Benjamin F. Strick, Regan J. Thomson, Victor S. Batista, and Franz M. Geiger.

  259. J. Chem. Theory Comput 11: 5888–5896 (2015) Computational Design of Intrinsic Molecular Rectifiers based on Asymmetric Functionalization of N-phenylbenzamide, by Wendu Ding, Matthiew Koepf, Christopher Koenigsmann, Arunabh Batra, Latha Venkataraman, Christian Negre, Gary W. Brudvig, Robert H. Crabree, Charles A. Schmuttemnaer and Victor S. Batista.

  260. ACS Catalysis 5: 7104-7113 (2015) Mechanism of Manganese-Catalyzed Oxygen Evolution from Experimental and Theoretical Analyses of 18O Kinetic Isotope Effects, by Sahr Khan, Ke Yang, M. Zahid Ertem, Victor S. Batista and Gary W. Brudvig.
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  261. J. Electrochem. Soc. 162: H938-H944 (2015) Isotopic Probe Illuminates the Role of the Electrode Surface in Proton Coupled Hydride Transfer Electrochemical Reduction of Pyridinium on Pt(111), by Elizabeth L. Zeitler, Mehmed Z. Ertem, James E. Pander III, Yong Yan, Victor S. Batista, Andrew B. Bocarsly

  262. J. Org. Chem.80: 9881-9888 (2015) Preparation of Halogenated Fluorescent Diaminophenazine Building Blocks, by Matthieu Koepf, Shin Hee Lee, Bradley J. Brennan, Dalvin D. Méndez-Hernández, Victor S. Batista, Gary W. Brudvig, Robert H. Crabtree.

  263. Biochemistry 54: 5783–5786 (2015) NH3 Binding to the S2 State of the Oxygen Evolving Complex of Photosystem II: Analogue to H2O Binding during the S2-S3 Transition, by Mikhail Askerka, David Vinyard, Gary W. Brudvig, and Victor S. Batista.
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  264. J. Diabetes Research Article ID 612051 (2015) (2015) New Insights from Sum Frequency Generation Vibrational Spectroscopy into the Interactions of Islet Amyloid Polypeptides with Lipid Membranes, by Li Fu, Zhuguang Wang, V. Batista and Elsa C. Y. Yan.

  265. J. Am. Chem. Soc. 137:10786-10795 (2015) Intramolecular Proton Transfer Boosts Water Oxidation Catalyzed by a Ru Complex, by Roc Matheu, Mehmed Z. Ertem, Jordi Benet-Buchholz, Eugenio Coronado, Victor S. Batista and Antoni Llobet.
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  266. Proc. Natl. Acad. Sci. USA 112:E3155 (2015) Reply to Turin et al.: Vibrational Theory of Olfaction is Implausible, by Eric Block, Seogjoo Jang, Hiroaki Matsunami, Victor S. Batista, and Hanyi Zhuang.

  267. J. Phys. Chem. Lett. 6: 2393-2398 (2015) Crucial Role of Nuclear Dynamics for Electron Injection in a Dye–Semiconductor Complex, by Adriano Monti, Christian F. A. Negre, Victor S. Batista, Luis G. C. Rego, Huub J. M. de Groot, and Franco Buda.

  268. J. Phys. Chem. Lett. 6: 1310-1315 (2015) Characterization of Parallel β-Sheets at Interfaces by Chiral Sum Frequency Generation Spectroscopy, by Li Fu, Zhuguang Wang, Brian T. Psciuk, Dequan Xiao, Victor S. Batista and Elsa C. Y. Yan.

  269. J. Am. Chem. Soc. 137: 7243-7250 (2015) Stable Iridium(IV) Complexes of an Oxidation-Resistant Pyridine-Alkoxide Ligand: Highly Divergent Redox Properties Depending on the Isomeric Form Adopted, by Dimitar Y. Shopov, Benjamin Rudshteyn, Jesús Campos, Victor S. Batista, Robert H. Crabtree, and Gary W. Brudvig.

  270. ACS Catalysis 5: 3422-3429 (2015) Behavior of the Ru-Bda Water Oxidation Catalyst Covalently Anchored on Glassy Carbon Electrodes, by Roc Matheu, Laia Francas, Petko Chernev, M. Zahid Ertem, Victor S. Batista, Michale Haumann, Xavier Sala and Antoni Llobet.
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  271. Intl J. Biochem. Cell Biol. 64: 75-80 (2015) Activation of OR1A1 Suppresses PPAR-γ Expression by Inducing HES-1 in Cultured Hepatocytes, by Chunyan Wu, Yaoyao Jia, Ji Hae Lee, Yeonji Kim, Sivakumar Sekharan, Victor S. Batista and Sung-Joon Lee.

  272. Proc. Natl. Acad. Sci. USA 112: E2766–E2774 (2015) Implausibility of the Vibrational Theory of Olfaction, by Eric Block, Seogjoo Jang, Hiroaki Matsunami, Sivakumar Sekharan, Bérénice Dethier, Mehmed Z. Ertem, Sivaji Gundala, Yi Pan, Shengju Li, Zhen Li, Stephene N. Lodge, Mehmet Ozbil, Huihong Jiang, Sonia F. Penalba, Victor S. Batista, and Hanyi Zhuang.

  273. J. Phys. Chem. A 119: 4800-4812 (2015) Correlating Photoacidity to Hydrogen-Bond Structure by Using the Local O-H Stretching Probe in Hydrogen-Bonded Complexes of Aromatic Alcohols, by Brian T. Psciuk, Mirabelle Prémont-Schwarz, Benjamin Koeppe, Sharon Keinan, Dequan Xiao, Erik Nibbering and Victor S. Batista.
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  274. ACS Catalysis 5: 2384-2390 (2015) Triplet Oxygen Evolution Catalyzed by a Biomimetic Oxomanganese Complex: Functional Role of the Carboxylate Buffer., by Ivan Rivalta, Ke R. Yang, Gary W. Brudvig, and Victor S. Batista.
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  275. ACS Catalysis 5: 2317-2323 (2015) Photoinduced Water Oxidation at the Aqueous GaN (10-10) Interface: Deprotonation Kinetics of the First Proton-Coupled Electron-Transfer Step, by Mehmed Z. Ertem, Neerav Kharche, Victor S. Batista, Mark S. Hybertsen, John C. Tully and James T. Muckerman.
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  276. J. Phys. Chem. A 115:18284-18294 (2015) Beyond Local Group Modes in Vibrational Sum Frequency Generation, by Hilary M. Chase, Brian T. Psciuk, Benjamin L. Strick, Regan J. Thomson, Victor S. Batista and Franz M. Geiger.

  277. Biochemistry 54: 1713-1716 (2015) Analysis of the Radiation-Damage-Free X-ray Structure of Photosystem II in Light of EXAFS and QM/MM Data, by Mikhail Askerka, Jimin Wang, Gary W. Brudvig, and Victor S. Batista.
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  278. J. Mat. Chem. A 3: 3868-3879 (2015) Interfacial Electron Transfer in High-Potential Photoanodes based on Phosphorus(V) Porphyrin Sensitizers Co-deposited on SnO2 with the IrIIICp* Water Oxidation Precatalyst, by Prashanth K. Poddutoori, Julianne M. Thomsen, Rebecca L. Milot, Stafford W. Sheehan, Christian F. A. Negre, Venkata K. R. Garapati, Charles A. Schmuttenmaer, Victor S. Batista, Gary W. Brudvig, Art van der Est.

  279. Biochemistry 54: 820-825 (2015) Computational Insights on Crystal Structures of the Oxygen-Evolving Complex of Photosystem II with either Ca2+ or Ca2+ Substituted by Sr2+, by Leslie Vogt, M. Zahid Ertem, Rhitankar Pal, Gary W. Brudvig, and Victor S. Batista.
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  280. J. Am. Chem. Soc. 137:1520-1529 (2015) Facet-Dependent Photoelectrochemical Performance of TiO2 Nanostructures: An Experimental and Computational Study, by Chuanhao Li, Christopher Koenigsmann, Wendu Ding, Benjamin Rudshteyn, Ke R. Yang, Kevin P. Regan, Steven J. Konezny, Victor S. Batista, Gary W. Brudvig, Charles A. Schmuttenmaer and Jae-Hong Kim.

  281. J. Phys. Chem. A 119:1292-1302 (2015) Accurate Lineshapes from Sub-1 cm-1 Resolution Sum Frequency Generation Vibrational Spectroscopy of α-Pinene at Room Temperature, by Amanda L. Mifflin, Luis Velarde, Junming Ho, Brian T. Psciuk, Christian F. A. Negre, Carlena J. Ebben, Mary A. Upshur, Zhou Lu, Benjamin L. Strick, Regan J. Thomson, Victor S. Batista, Hong-Fei Wang, and Franz M. Geiger.

  282. J. Am. Chem. Soc. 137: 307-313 (2015) Kinetics of Thermal Activation of an Ultraviolet Cone Pigment, by Victoria L. Mooney, Sivakumar Sekharan, Jian Liu, Elsa C. Y. Yan, Victor S. Batista.
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  283. Top Catal 58: 23-29 (2015) Electrochemical Reduction of Aqueous Imidazolium on Pt (111) by Proton Coupled Electron Transfer, by Kuo Liao, Mikhail Askerka, Elizabeth L. Zeitler, Andrew B. Bocarsly and Victor S. Batista.
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  284. J. Phys. Chem. B 119: 715-727 (2015) Steered Quantum Dynamics for Energy Minimization, by Micheline Soley, Andreas Markmann, and Victor S. Batista.

  285. J. Am. Chem. Soc. 136: 16420-16429 (2014) Photoelectrochemical hole injection revealed in polyoxotitanate nanocrystals functionalized with organic adsorbates, by Christian F. A. Negre, Karin J. Young, Ma. Belén Oviedo, Laura J. Allen, Cristián G. Sánchez, Katarzyna N. Jarzembska, Jason B. Benedict, Robert H. Crabtree, Philip Coppens, Gary W. Brudvig, and Victor S. Batista.

  286. Biochemistry 53: 6860–6862 (2014) Structural Changes of the Oxygen-Evolving Complex of Photosystem II induced by the S1 to S2 Transition: A Combined XRD and QM/MM Study, by Mikhail Askerka, Jimin Wang, Gary W. Brudvig, and Victor S. Batista.
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  287. J. Chem. Theory Comput 10: 5125–5135 (2014) The MoD-QM/MM Structural Refinement Method: Characterization of Hydrogen Bonding in the Oxytricha nova G-quadruplex, by Junming Ho, Michael B. Newcomer, Christina M. Ragain, Jose A. Gascon, Enrique R. Batista, J. Patrick Loria and Victor S. Batista.

  288. J. Phys. Chem. A 118: 3090-3099 (2014) Excited State Intramolecular Hydrogen Transfer (ESIHT) of 1,8-Dihydroxy-9,10-Anthraquinone (DHAQ) Characterized by Ultrafast Electronic and Vibrational Spectroscopy and Computational Modeling., by Omar Mohammed, Dequan Xiao, Victor S. Batista, Erik T. J. Nibbering.

  289. Dalton Trans. 43: 576-583 (2014) EXAFS Simulation Refinement Based on Broken-Symmetry DFT Geometries for the Mn (IV)-Fe(III) Center of Class I RNR from Chlamydia trachomatis, by Sandra Luber, Sophie Leung, Carmen Herrmann, Wen-Ge Han, Louis Noodleman and Victor S. Batista.

  290. J. Catalysis 310: 37-44 (2014) Photoelectrochemical Oxidation of a Turn-On Fluorescent Probe Mediated by a Surface Mn(II) Catalyst Covalently Attached to TiO2 Nanoparticles, by Alec C. Durrell,Gonghu Li, Matthieu Koepf, Karin J. Young, Christian F. A. Negre, Laura J. Allen, William R. McNamara, Hee-eun Song, Victor S. Batista, Robert H. Crabtree and Gary W. Brudvig.
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  291. J. Chem. Theory Comput 10: 3393-3400 14 (2014) Single Molecule Rectification Induced by the Asymmetry of a Single Frontier Orbital, by Wendu Ding, Christian F. A. Negre, Leslie Vogt, and Victor S. Batista.
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  292. J. Phys. Chem. C 118: 8316-8321 (2014) High-Conductance Conformers in Histograms of Current-Voltage Characteristics, by Wendu Ding, Christian F. A. Negre, Leslie Vogt, and Victor S. Batista.
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  293. Phys. Chem. Chem. Phys. 16: 16629-41 14 (2014) Substitution of a Hydroxamic Acid Anchor into the MK-2 Dye for Enhanced Photovoltaic Performance and Water Stability in a DSSC, by Christopher Koenigsmann, Bradley J. Brennan, Christian F. A. Negre, Matthieu Koepf, Alec C. Durrell, Rebecca L. Milot, Victor S. Batista, Gary W. Brudvig, Robert H. Crabtree, Charles A. Schmuttenmaer,Teresa S. Ripolles, Jose A. Torre and Juan Bisquert

  294. Chem. Phys. Chem. 15: 1138-1147 (2014) Linker Rectifiers for Covalent Attachment of Transition Metal Catalysts to Metal-Oxide Surfaces, by Wendu Ding, Christian F. A. Negre, Julio L. Palma, Alec C. Durrell, Laura J. Allen, Karin J. Young, Rebecca L. Milot, Charles A. Schmuttenmaer, Gary W. Brudvig, Robert H. Crabtree and Victor S. Batista.

  295. Biophys. J 107: L05-L08 (2014) QM/MM Model of the Mouse Olfactory Receptor MOR244-3 Validated by Site-Directed Mutagenesis Experiments, by Sivakumar Sekharan, Mehmed Z. Ertem, Hanyi Zhuang, Eric Block, Hiroaki Matsunami, Ruina Zhang, Jennifer N. Wei, Yi Pan, and Victor S. Batista.
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  296. Proc. Natl. Acad. Sci. USA 111: 10438–104 (2014) Unusual Kinetics of Thermal Decay of Dim-Light Photoreceptors in Vertebrate Vision, by Ying Guo, Sivakumar Sekharan, Jian Liu, Victor S. Batista, John C. Tully, Elsa C. Y. Yan.
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  297. J. Organomet. Chem. 762:94-97 (2013) Electrochemical Reactions of Pincer Rhodium(I) Complexes, by Mark D. Doherty, Steven J. Konezny, Victor S. Batista and Grigorii L. Soloveichik.
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  298. J. Am. Chem. Soc. 135: 19064-19067 (2013) Spectral Tuning of Ultraviolet Cone Pigments: An Interhelical Lock Mechanism, by Sivakumar Sekharan, Victoria L. Mooney, Ivan Rivalta, Manija A. Kazmi, Maureen Neitz, Jay Neitz, Thomas P. Sakmar, Elsa C. Y. Yan, Victor S. Batista.

  299. Angew. Chem. Int. Ed. 126: 209-213 (2013) A Self Improved Water Oxidation Catalyst: Is One Site Really Enough?, by Isidoro López, Mehmed Z. Ertem, Somnath Maji, Jordi Benet-Buchholz, Anke Keidel, Uwe Kuhlmann, Peter Hildebrandt, Victor S. Batista and Antoni Llobet.

  300. J. Phys. Chem. C 117: 24462-24470 (2013) Efficiency of Interfacial Electron Transfer from Zn-Porphyrin Dyes into TiO2 Correlated to the Linker Single Molecule Conductance, by Christian F. A. Negre, Rebecca L. Milot, Lauren A. Martini, Wendu Ding, Robert H. Crabtree and Victor S. Batista.

  301. Biophys. J 105: 2323-2332 (2013) Membrane Permeation Induced by Aggregates of Human Islet Amyloid Polypeptides, by Chetan Poojari, Dequan Xiao, Victor S. Batista, Birgit Strodel.
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  302. Biochemistry 52: 7703-7706 (2013) S0-State Model of the Oxygen-Evolving Complex of Photosystem II, by Rhitankar Pal, Christian F. A. Negre, Leslie Vogt, Ravi Pokhrel, Mehmed Z. Ertem, Gary W. Brudvig, and Victor S. Batista.
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  303. J. Am. Chem. Soc. 135: 9624-9627 (2013) Spectral Tuning in Halorhodopsin: The Anion Pump Photoreceptor, by Rhitankar Pal, Sivakumar Sekharan, Jennifer N, Wei, and Victor S. Batista.
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  304. The Royal Society of Chemistry, Chapter 1, p. 1-36, Ed. Piotr Piotrowiak  (2013) Solar Energy Conversion: Dynamics of Interfacial Electron and Excitation Transfer, by Steven Konezny and Victor S. Batista.

  305. Phys. Rev. E 87: 063104 (2013) Wave Packet Spreading and Localization in Electron-Nuclear Scattering, by Paul E. Grabowski, Andreas Markmann, Igor V. Morozov, Ilya A. Valuev, Christopher A. Fichtl, David F. Richards, Victor S. Batista, Frank R. Graziani, and Michael S. Murillo.

  306. J. Phys. Chem. A 117: 5269-5279 (2013) Photoinduced Proton Coupled Electron Transfer in 2-(2'-Hydroxyphenyl)benzothiazole, by Sandra Luber, Katrin Adamczyk, Erik Nibbering and Victor S. Batista.
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  307. Angew. Chem. Int. Ed. 52: 6871-6875 (2013) Ultrafast Solvent-Assisted Electronic Level-Crossing, by Fabrizio Messina, Mirabelle Prémont-Schwarz, Olivier Braem, Dequan Xiao, Victor S. Batista, Erik T. J. Nibbering, Majed Chergui.
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  308. Dalton Trans. 42: 8802-8807 (2013) Study of a NiII Pincer Electrocatalyst for Aqueous Hydrogen Production Based on Paramagnetic 1H NMR, by Oana R. Luca, Steven J. Konezny, Eric K. Paulson, Fatemah Habib, Kurt M. Luthy, Muralee Murugesu, Robert H. Crabtree, Victor S. Batista.
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  309. J. Phys. Chem. B 20: 6217-6226 (2013) Electrostatic Effects on Proton Coupled Electron Transfer in Oxomanganese Complexes Inspired by the Oxygen-Evolving Complex of Photosystem II, by Muhamed Amin, Leslie Vogt, Serguei Vassiliev, Ivan Rivalta, Mohammad M. Sultan, Doug Bruce, Gary W. Brudvig, Victor S. Batista, and M. R. Gunner.
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  310. Inorg. Chem. 52: 6752-6764 (2013) Hydroxamate Anchors for Improved Photoconversion in Dye-Sensitized Solar Cells, by Timothy Brewster, Steven J. Konezny, Lauren Martini, Stafford Sheehan, Charles A. Schmuttenmaer, Victor S. Batista and Robert H. Crabtree.
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  311. J. Phys. Chem. Lett. 4: 745-748 (2013) Functional Role of Pyridinium During Aqueous Electrochemical Reduction of CO2 on Pt(111), by Mehmed Z. Ertem, Steven J. Konezny, C. Moyses Araujo and Victor S. Batista.
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  312. Intl. J. Quant. Chem. 113: 474-478 (2013) Theoretical EXAFS Studies of a Model of the Oxygen-Evolving Complex of Photosystem II Obtained with the Quantum Cluster Approach, by Xichen Li, Eduardo M. Sproviero, Ulf Ryde, Victor S. Batista, and Guangju Chen.
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  313. J. Am. Chem. Soc. 135: 3592-3598 (2013) Chiral Sum Frequency Generation for In Situ Probing Proton Exchange in Antiparallel Beta-Sheets at Interfaces, by Li Fu, Dequan Xiao, Zhuguang Wang, Victor S. Batista and Elsa Yan
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  314. Inorg. Chem. 52: 1860-1871 (2013) Characterization of an Amorphous Iridium Water-Oxidation Catalyst Electrodeposited from Organometallic Precursors, by James D. Blakemore, Michael W. Mara, Maxwell N. Kushner-Lenhoff, Nathan D. Schley, Steven J. Konezny, Ivan Rivalta, Christian F. A. Negre, Robert C. Snoeberger, Oleksandr Kokhan, Jier Huang, Andrew Stickrath, Lan Anh Tran, Maria L. Parr, Lin X. Chen, David M. Tiede, Victor S. Batista, Robert H. Crabtree, and Gary W. Brudvig
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  315. J. Am. Chem. Soc. 134: 19536-19539 (2012) The Active Site of Melanopsin: The Biological Clock Photoreceptor, by Sivakumar Sekharan, Jennifer N. Wei, and Victor S. Batista
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  316. J. Phys. Chem. C 116: 24107-24114 (2012) Orientation of a Series of CO2 Reduction Catalysts on Single TiO2 Using Phase Sensitive Vibrational Sum Frequency Generation Spectroscopy (PS-VSFGS), by Chantelle L. Anfuso, Dequan Xiao, Allen M. Ricks, Christian F. A. Negre, Victor S. Batista, and Tianquan Lian.

  317. Inorg. Chem. 51: 8704-8709 (2012) Organometallic Ni Pincer Complexes for the Electrocatalytic Production of Hydrogen, by Oana R. Luca, Steven J. Konezny, James D. Blakemore, Jeremy M. Praetorius, Timothy J. Schmeier, Glendon B. Hunsinger, Victor S. Batista, Gary W. Brudvig, Nilay Hazari, and Robert H. Crabtree.
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  318. Energy Env. Sci. 5: 9534-9542 (2012) Fuel Selection for Regenerative Organic Fuel Cell/Flow Battery: Thermodynamic Consideration, by C. Moyses Araujo, Davide L. Simone, Steven J. Konezny, Aaron Shim, Robert H. Crabtree, Grigorii L. Soloveichik, and Victor S. Batista.
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  319. J. Mol. Biol. 421: 537-547 (2012) Amphiphilic Adsorption of Human Islet Amyloid Polypeptide Aggregates to Lipid/Aqueous Interfaces, by Dequan Xiao, Li Fu, Jian Liu, Victor S. Batista, and Elsa C.Y. Yan.

  320. Coord. Chem. Rev. 256: 2503-2520 (2012) Light Driven Water Oxidation for Solar Fuels, by Karin J. Young, Lauren A. Martini, Rebecca L. Milot, Robert C. Snoeberger III, Victor S. Batista, Charles A. Schmuttenmaer, Robert H. Crabtree, and Gary W. Brudvig.

  321. New J. Chem. 36: 1141-1144 (2012) Oxidative Functionalization of Benzylic C-H Bonds by DDQ, by Victor S. Batista, Robert H. Crabtree, Steven J. Konezny, Oana R. Luca, Jeremy M. Praetorius.
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  322. Mol. Phys. 110: 995-999 (2012) Tunneling through Coulombic Barriers: Quantum Control of Nuclear Fusion, by Rajdeep Saha, Andreas Markmann, Victor S. Batista.

  323. Curr. Opinion Chem. Biol. 16: 11-18 (2012) Oxomanganese Complexes for Natural and Artificial Photosynthesis, by Ivan Rivalta, Gary W. Brudvig, Victor S. Batista.

  324. New J. Chem. 36: 1149-1152 (2012) A Tridentate Nickel Pincer for Aqueous Electrocatalytic Hydrogen Production, by Oana R. Luca, Steven J. Konezny, James D. Blakemore, Jeremy M. Praetorius, Dominic M. Colosi, Shubro Saha, Graham E. Dobereiner, Timothy J. Schmeier, Gary W. Brudvig, Nilay Hazari, Victor S. Batista and Robert H. Crabtree.

  325. J. Phys. Chem. 116: 6349-6356r (2012) Reduction of Systematic Uncertainty in DFT Redox Potentials of Transition-Metal Complexes, by Steven J. Konezny, Mark D. Doherty, Oana R. Luca, Grigorii L. Soloveichik, Robert H. Crabtree and Victor S. Batista.
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  326. Dalton Trans. 41: 8098-8110 (2012) Synthesis and Computational Studies of Mg Complexes Supported by 2,2':6,2''-Terpyridine Ligands, by Louise M. Guard, Julio L. Palma, William P. Stratton, Laura J. Allen, Gary W. Brudvig, Robert H. Crabtree, Victor S. Batista and Nilay Hazari.

  327. J. Chem. Phys. 116, 4892-4902 (2012) Bioinspired High-Potential Porphyrin Photoanodes, by Gary F. Moore, Steven Konezny, Hee-eun Song, Rebecca L. Milot, James D. Blakemore, Minjoo L. Lee, Victor S. Batista, Charles A. Schmuttenmaer, Robert H. Crabtree and Gary W. Brudvig.

  328. Dalton Trans. 41: 3562-3573 (2012) Uning Redox Potentials of Bis(Imino)Pyridine Cobalt Complexes: An Experimental and Theoretical Study Involving Solvent and Ligand Effects, by C. Moyses Araujo, Mark D. Doherty, Steven J. Konezny, Oana R. Luca, Alex Usyatinsky, Hans Grade, Emil Lobkovsky, Grigorii L. Soloveichik, Robert H. Crabtree and Victor S. Batista.

  329. Proc. Natl. Acad. Sci. USA 109(22):E1428-1436 (2012) Allosteric Pathways in the Imidazole Glycerol Phosphate Synthase, by Ivan Rivalta, Mohammad M. Sultan, Ning-Shiuan Lee, Gregory Manley, J. Patrick Loria, and Victor S. Batista.
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  330. J. Am. Chem. Soc. 134: 8911-8917 (2012) Interfacial Electron Transfer in Functionalized Polyoxotitanate Nanocrystals, by Robert C. Snoeberger III, Karin J. Young, Jiji Tang, Laura J. Allen, Robert H. Crabtree, Gary W. Brudvig, Victor S. Batista, and Jason B. Benedict.

  331. J. Phys. Chem. A 116: 2775-2790 (2012) Ultrafast Vibrational Frequency Shifts Induced by Electronic Excitations: Naphthols in Low Dielectric Media, by Dequan Xiao, Mirabelle Prémont-Schwarz, Erik T.J. Nibbering and Victor S. Batista.

  332. J. ChemPhysChem. 12:3043-3044 (2012) Recent Progress in Theoretical and Computational Chemistry, by Victor S. Batista, Stefan Grimme and Markus Reiher.

  333. High Energy Physics, 8: 105-131 (2012) Large Scale Molecular Dynamics of Dense Plasmas: The Cimarron Project, by Frank R. Graziani, Victor S. Batista, Lorin X. Benedict, Hui Chen, Sophia N.Chen, Chris A. Fichtl, James N. Glosli, Paul E. Grabowski, Alexander T. Graf, Stefan P. Hau-Riege, Andrew U. Hazi, Saad A. Khairallah, A. Bruce Langdon, Richard A. London, Andreas Markmann, Michael S. Murillo, David F. Richards, Howard A. Scott, Ronnie Shepherd, Liam G. Stanton, Michael P. Surh, Jon C. Weisheit, Heather D Whitley.

  334. J. Chem. Theory Comput 8:24-35 (2012) he Kepler Predictor Corrector Algorithm: Dynamics of Particles with One-over-R Singular Potentials, by Andreas Markmann, Frank Graziani, Victor S. Batista.

  335. J. Phys. Chem. Lett. 2: 2629-2633 (2011) Noncollinear Spins Provide a Self-Consistent Treatment of the Low-Spin State of a Biomimetic Oxomanganese Synthetic Trimer Inspired by the Oxygen Evolving Complex of Photosystem II, Sijie Luo, and Donald G. Truhlar., by Sijie Luo, Ivan Rivalta, Victor S. Batista and Donald G. Truhlar.

  336. Dalton Trans. 40, 9580-9588 (2011) Pharmaceutical Formulation Affects Titanocene Transferrin Interactions, Katherine M. Buettner, Robert C. Snoeberger, and Ann M. Valentine., by Katherine M. Buettner, Robert C. Snoeberger, Victor S. Batista and Ann M. Valentine.

  337. Proc. SPIE 8098,809804, (2011) AC Conductivity of Nanoporous Metal-Oxide Photoanodes for Solar Energy Conversion, by Steven J. Konezny, Diyar Talbayev, Ismail El Beggari, Charles A. Schmuttenmaer and Victor S. Batista.

  338. Inorg. Chem. 50:11938-11946 (2011) Thiocyanate Linkage Isomerism in a Ruthenium Polypyridyl Complex, Ru(terpyridine)(4,4'-di tert-butyl-2,2'-bipyridine)SCN]SbF6, with Relevance to Dye Sensitized Solar Cells, by Brewster, Timothy, Ding, Wendu, Schley, Nathan, Hazari, Nilay, Batista, Victor, Crabtree, Robert.

  339. J. Phys. Chem. A 115, 10511-10516 (2011) The OH Stretching Mode of a Prototypical Photoacid as a Local Vibrational Solvatochromic Dielectric Probe of Solvent Environment, by Mirabelle Premont-Scwarz, Dequan Xiao, Victor S. Batista and Erik T.J. Nibbering.
    (additional information)

  340. Biophys. J. 101: 411-420 (2011) Reengineering Rate-Limiting, Millisecond Enzyme Motions by Introduction of an Unnatural Amino Acid, by Eric D. Watt, Ivan Rivalta, Sean K. Whittier, Victor S. Batista, J. Patrick Loria.
    (additional information)

  341. J. Phys. Chem. Lett. 2:1931-1936 (2011) A Fluctuation-Induced Tunneling Model of Electrical Conductivity in Nanoporous TiO2 Thin Films, by Steven J. Konezny, Christiaan Richter, Robert C. Snoeberger III, Alexander R. Parent, Gary W. Brudvig, Charles A. Schmuttenmaer, Victor S. Batista.

  342. Biochemistry 50: 6308-6311 (2011) S1 State Model of the O2-Evolving Complex of Photosystem II, by Sandra Luber, Ivan Rivalta, Yasufumi Umena, K. Kawakami, Jian-Ren Shen, N. Kamiya, Doug Bruce, Gary Brudvig, Victor S. Batista.
    (additional information)

  343. Biochemistry 50:6312-6315 (2011) Structural/Functional Role of Chloride in Photosystem II, by Ivan Rivalta, Muhamed Amin, Sandra Luber, Serguei Vassiliev, Ravi Pokhrel, Y. Umena, K. Kawakami, Jian-Ren Shen, Doug Bruce, Gary Brudvig, Marilyn Gunner, Victor S. Batista.
    (additional information)

  344. J. Phys. Chem. A 115:7550-7558 (2011) Ultrafast Branching of Reaction Pathways in 2-(2'-Hydroxyphenyl)benzothiazole in Polar Acetonitrile Solution, by Omar Mohammed, Sandra Luber, Victor S. Batista and Erik Nibbering.

  345. J. Am. Chem. Soc., 133:9014-9022 (2011) Inverse Design and Synthesis of Acac-Coumarin Anchors for Robust TiO2 Sensitization, by Dequan Xiao, Lauren A. Martini, Robert C. Snoeberger, Robert H. Crabtree, and Victor S. Batista.
    (additional information)

  346. J. Am. Chem. Soc., 133: 6922-6925 (2011) Covalent Attachment of a Rhenium CO2-Reduction Catalyst to Rutile TiO2, by Chantelle L. Anfuso, Robert Snoeberger III, Allen M. Ricks, Weimin Liu, Dequan Xiao, Victor S. Batista and Tianquan Lian
    (additional information)

  347. New J. Chem., 35:998-999 (2011) DDQ as an Electrocatalyst for Amine Dehydrogenation, a Model System for Virtual Hydrogen Storage, by Oana R. Luca, Ting Wang, Steven J. Konezny, Victor S. Batista and Robert H. Crabtree.

  348. J. Phys. Chem. B, 115: 5234-5242 (2011) Tunneling Under Control by Sequences of Unitary Pulses, by Rajdeep Saha and Victor S. Batista.

  349. Inorganic Chemical Aspects pp. 191-198 (2010) Some Computational Challenges in Energy Research. Crabtree R.H. (ed), Wiley, Chichester., by Victor S. Batista.

  350. J. Phys. Chem. C,114, 19433-19442 (2010) Study of Redox Species and Oxygen Vacancy Defects at TiO2-Electrolyte Interfaces, by Robson da Silva, Luis G.C. Rego, Jose A. Freire, Javier Rodriguez, Daniel Laria, and Victor S. Batista.

  351. Biochemistry,49, 6302-6304 (2010) Discrimination of Saturated Aldehydes by the Rat I7 Olfactory Receptor, by Michael D. Kurland, Michael B. Newcomer, Zita Peterlin, Kevin Ryan, Stuart Firestein and Victor S. Batista.
    (additional information)

  352. J. Chem. Theory Comput. 6, 2395-2401 (2010) Study of Proton Coupled Electron Transfer in a Biomimetic Dimanganese Water Oxidation Catalyst with Terminal Water Ligands, by Ting Wang, Gary Brudvig, and Victor S. Batista.
    (additional information)

  353. Energy and Environ. Sci. 3, 917-923 (2010) Water-Stable Hydroxamate Anchors for Functionalization of TiO2 Surfaces with Ultrafast Interfacial Electron Transfer, by William R. McNamara, Rebecca L. Milot, Hee-eun Song, Robert C. Snoeberger III, Victor S. Batista, Robert H. Crabtree and Gary W. Brudvig.

  354. J. Chem. Theory Comput. 6:755-760 (2010) Characterization of Proton Coupled Electron Transfer in a Biomimetic Oxomanganese Complex: Evaluation of the DFT B3LYP Level of Theory, by Ting Wang, Gary Brudvig, and Victor S. Batista.
    (additional information)

  355. J. Phys. Chem. B 114: 14214-14222 (2010) Reversible Visible-Light Photooxidation of an Oxomanganese Water-Oxidation Catalyst Covalently Anchored to TiO2 Nanoparticles, by Gonghu Li, Eduardo M. Sproviero, William R. McNamara, Robert C. Snoeberger III, Robert H. Crabtree, Gary W. Brudvig, and Victor S. Batista.
    (additional information)

  356. J. Phys Chem. C 114:1317-1325 (2010) Visible light sensitization of TiO2 surfaces with Alq3 Complexes, by Luis G. C. Rego, Robson da Silva, Jose A. Freire, Robert C. Snoeberger and Victor S. Batista.

  357. J. Phys. Chem. B 114: 14309-14319 (2010) Single Molecule Electron Transfer Dynamics in Interfacial Donor-Bridge-Nanoparticle Acceptor Complexes, by Shengye Jin, Robert C. Snoeberger III, Abey Issac, Victor S. Batista and Tianquan Lian.

  358. Dalton Trans. 45, 10078-10085 (2009) Synergistic Effect Between Anatase and Rutile TiO2 Nanoparticles in Dye-Sensitized Solar Cells, by Gonghu Li, Christian P. Richter, Rebecca L. Milot, Lawrence Cai, Charles A. Schmuttenmaer, Robert H. Crabtree, Gary W. Brudvig and Victor S. Batista.

  359. Science 326:245-246 (2009) Energy Flow Under Control, by Victor S. Batista.

  360. Proc. SPIE 7396, 739604 (2009) The Influence of Surface Hydration on the Interfacial Electron Transfer Dynamics from Rhodamine B into SnO2, by Robert C. Snoeberger III, Tianquan Lian, and Victor S. Batista.

  361. J. Phys. Chem. A 113,12532-12540 (2009) Interfacial Electron Transfer in TiO2 Surfaces Sensitized with Ru (II)-Polypyridine Complexes, by Elena Jakubikova, Robert C. Snoeberger III, Victor S. Batista and Enrique R. Batista.

  362. Energy and Environ. Sci. 2, 1173-1175 (2009) Hydroxamate Anchors for Functionalization of Semiconductor Surfaces, by William R. McNamara, Robert C. Snoeberger III, Gonghu Li, Christiaan Richter, Laura J. Allen, Rebecca L. Milot, Charles A. Schmuttenmaer, Robert H. Crabtree, Gary W. Brudvig, and Victor S. Batista.

  363. Israel J. Chem. 49: 187-197 (2009) Quantum Dynamics of the Excited State Intramolecular Proton Transfer in 2-(2'-Hydroxyphenyl)-Benzothiazole, by Justin Kim, Yinghua Wu, Jean-Luc Bredas and Victor S. Batista.

  364. Photosynth. Res. 102:455-470 (2009) The MoD-QM/MM Methodology for Structural Refinement of Photosystem II and Other Biological Macromolecules, by Eduardo M. Sproviero, Michael B. Newcomer, Jose A. Gascon, Enrique R. Batista, Gary W. Brudvig and Victor S. Batista.

  365. Ann. Rev. Phys. Chem. 60:293-320 (2009) Coherent Control of Quantum Dynamics with Sequences of Unitary Phase-Kick Pulses, by Luis G.C. Rego, Lea F. Santos and Victor S. Batista.

  366. Energy and Environ. Sci. 2, 230-238 (2008) Deposition of an Oxomanganese Water Oxidation Catalyst on TiO2 Nanoparticles: Computational Modeling, Assembly and Characterization, by Gonghu Li, Eduardo M. Sproviero, Robert C. Snoeberger III, Nobuhito Iguchi, James D. Blakemore, Robert H. Crabtree, Gary W. Brudvig and Victor S. Batista.

  367. Proc. SPIE 7034, 70340R (2008) Characterization of Siloxane Adsorbates Covalently Attached to TiO2, by Nobuhito Iguchi, Clyde Cady, Robert C. Snoeberger III, Bryan M. Hunter, Eduardo M. Sproviero, Charles A. Schmuttenmaer, Robert H. Crabtree, Gary W. Brudvig and Victor S. Batista.

  368. J. Am. Chem. Soc. 130:14329-14338 (2008) Acetylacetonate Anchors for Robust Functionalization of TiO2 Nanoparticles with Mn(II)- Terpyridine Complexes, by William R. McNamara,Robert C. Snoeberger III, Gonghu Li, James M. Schleicher, Clyde W. Cady, Macarena Poyatos, Charles A. Schmuttenmaer, Robert H. Crabtree, Gary W. Brudvig and Victor S. Batista.

  369. J. Am. Chem. Soc., 130: 6728-6730 (2008) A Model of the Oxygen Evolving Center of Photosystem II Predicted by Structural Refinement Based on EXAFS Simulations, by Eduardo M. Sproviero, James P. McEvoy, Jose A. Gascon, Gary W. Brudvig and Victor S. Batista.
    (additional information)

  370. Photosynth. Res. 97:91-114 (2008) Computational insights into the O2-Evolving Complex of Photosystem II, by Eduardo M. Sproviero, James P. McEvoy, Jose A. Gascon, Gary W. Brudvig and Victor S. Batista.

  371. J. Am. Chem. Soc. 130: 3428-3442 (2008) QM/MM Study of the Catalytic Cycle of Water Splitting in Photosystem II, by Eduardo M. Sproviero, Jose A. Gascon, James P. McEvoy, Gary W. Brudvig and Victor S. Batista.

  372. Coord. Chem. Rev. 252:395-415 (2008) Computational Studies of the O2-Evolving Complex of Photosystem II and Biomimetic Oxomanganese Complexes, by Eduardo M. Sproviero, Jose A. Gascon, James P. McEvoy, Gary W. Brudvig and Victor S. Batista.

  373. 14th International Congress on Photosynthesis. Eds. J. F. Allen, E. Gautt, J.H. Golbeck and B. Osmond, p. 363-368,2008, Springer. (2008) Photosynthesis. Energy from the Sun. 14th International Congress on Photosynthesis, by Jose A. Gascon, Eduardo M. Sproviero, James P. McEvoy, Gary W. Brudvig and Victor S. Batista.

  374. Phil. Trans. R. Soc. London B 363:1149-1156 (2008) QM/MM Computational Studies of Substrate Water Binding to the Oxygen Evolving Complex of Photosystem II, by Eduardo M. Sproviero, Katherine Shinopoulos, Jose A. Gascon, James P. McEvoy, Gary W. Brudvig and Victor S. Batista.

  375. J. Mod. Optics. 54: 2617-2627 (2007) Multiple Unitary Pulses for Coherent Control of Tunneling and Decoherence, by Luis G.C. Rego, Sabas G. Abuabara and Victor S. Batista.

  376. Photochem. Photobiol. 190, 274-282 (2007) The MP/SOFT Methodology for Simulations of Quantum Dynamics: Model Simulations of the Photoisomerization of the Retinyl Chromophore in Rhodopsin, by Xin Chen and Victor S. Batista.

  377. J. Phys. Chem. C 111, 11982-11990 (2007) Ultrafast Photooxidation of a Mn(II)-Terpyridine Complex Covalently Attached to TiO2 Nanoparticles, by Sabas G. Abuabara, Clyde W. Cady, Jason B. Baxter, Charles A. Schmuttenmaer, Robert H. Crabtree, Gary W. Brudvig and Victor S. Batista.
    (additional information)

  378. Current Opinion Struct. Biol. 17, 173-180 (2007) Structural Models of the Oxygen-Evolving Complex of Photosystem II, by Eduardo M. Sproviero, Jose A. Gascon, James P. McEvoy, Gary W. Brudvig and Victor S. Batista.

  379. Proceedings of SPIE -- Volume 6325 (2006) Physical Chemistry of Interfaces and Nanomaterials V, Mark Spitler, Frank Willig, Editors, R3250 (Aug. 30, ) Force Field Parameters for Large-Scale Computational Modeling of Sensitized TiO2 Surfaces, by Sabas G. Abuabara, Jose A. Gascon, Suet-Yee Leung and Victor S. Batista.

  380. J. Chem. Phys. 125, 124313 (2006) Matching-Pursuit Split Operator Fourier Transform Simulations of Excited-State Nonadiabatic Quantum Dynamics in Pyrazine, by Xin Chen and Victor S. Batista.

  381. J. Chem. Phys. 124, 224305 (2006) Matching-Pursuit Split Operator Fourier Transform Simulations of Excited-State Intramolecular Proton Transfer in 2-(2`-hydroxyphenyl)-Oxazole, by Yinghua Wu and Victor S. Batista.

  382. J. Mod. Optics. 53, 2519-2532 (2006) Coherent-Control of Tunneling Dynamics in Functionalized Semiconductor Nanostructures: A Quantum-Control Scenario Based on Stochastic Unitary Pulses, by Luis G.C. Rego, Sabas G. Abuabara and Victor S. Batista.

  383. J. Am. Chem. Soc. 128, 3659-3668 (2006) Density Functional Theory and DFT+U Study of Transition Metal Porphine Adsorbed on Au(111) Surfaces and Effects of Applied Electric Fields, by Kevin Leung, Susan B. Rempe, Peter A. Schultz, Eduardo M. Sproviero, Victor S. Batista, Michael E. Chandross, and Craig J. Medforth.

  384. J. Chem. Theory Comput. 2, 1119-1134, 20 (2006) QM/MM Model of the Oxygen-Evolving Complex of Photosystem II, by Eduardo M. Sproviero, Jose A. Gascon, James P. McEvoy, Gary W. Brudvig and Victor S. Batista.

  385. J. Inorg. Biochem. 100, 786-800 (2006) 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, by Eduardo M. Sproviero, Jose A. Gascon, James P. McEvoy, Gary W. Brudvig and Victor S. Batista.

  386. Acc. Chem. Res. 39, 184-193 (2006) Computational Studies of the Primary Photo-Transduction Event in Visual Rhodopsin, by Jose A. Gascon, Eduardo M. Sproviero and Victor S. Batista.

  387. Photochem. Photobiol. 4, 940-949 (2006) The Mechanism of Photosynthetic Water Splitting, by James P. McEvoy, Jose A. Gascon, Victor S. Batista and Gary W. Brudvig.

  388. J. Chem. Theory Comput. 2, 175-186 (2006) A Self-Consistent Space-Domain Decomposition Method for QM/MM Computations of Protein Electrostatic Potentials , by Jose A. Gascon, Siegfried S.F. Leung, Enrique R. Batista and Victor S. Batista.

  389. J. Am. Chem. Soc. 127, 18234-18242 (2005) Influence of Thermal Fluctuations on Interfacial Electron Transfer in Functionalized TiO2 Semiconductors, by Sabas G. Abuabara, Luis G.C. Rego and Victor S. Batista.

  390. J. Chem. Phys. 122, 114114 (2005) Matching-Pursuit Split Operator Fourier Transform Simulations of Nonadiabatic Quantum Dynamics, by Yinghua Wu, Michael F. Herman and Victor S. Batista.

  391. J. Chem. Theory Comput. 1, 674-685 (2005) QM/MM Study of the NMR Spectroscopy of the Retinylidene Chromophore in Visual Rhodopsin, by Jose A. Gascon, Eduardo M. Sproviero and Victor S. Batista.

  392. Quant. Inform. Comput. 5, 318-334 (2005) Coherent Optical Control of Electronic Excitations in Functionalized Semiconductor Nanostructures, by Luis G.C. Rego, Sabas G. Abuabara and Victor S. Batista.

  393. J. Chem. Phys. 122, 084111 (2005) Is the Filinov Integral Conditioning Technique Useful in Semiclassical IVR Methods?, by Michael Spanner, Victor S. Batista and Paul Brumer.

  394. J. Chem. Phys. 122, 154709 (2005) Model Study of Coherent Quantum Dynamics of Hole States in Functionalized Semiconductor Nanostructures, by Luis G.C. Rego, Sabas G. Abuabara and Victor S. Batista.

  395. J. Chem. Phys. 122, 64102 (2005) Matching-Pursuit Split Operator Fourier Transform Computations of Thermal Correlation Functions, by Xin Chen, Yinghua Wu and Victor S. Batista.

  396. vol. 1, (D. Bruce and A. van der Est, ed.) Allen Press Inc., Lawrence, Kansas, 278-280, 2005 (2005) Photosynthesis: Fundamental Aspects to Global Perspectives, by James P. McEvoy, Jose A. Gascon, Eduardo M. Sproviero, Victor S. Batista and Gary W. Brudvig.

  397. J. Chem. Phys. 121, 1676-1680 (2004) Quantum Tunneling in Multidimensional Systems: A Matching-Pursuit Description, by Yinghua Wu and Victor S. Batista.

  398. Biophys. J. 87, 2931-2941 (2004) QM/MM Study of Energy Storage and Molecular Rearrangements due to the Primary Event in Vision, by Jose A. Gascon and Victor S. Batista.

  399. J. Phys. Chem. B 108, 6745-6749 (2004) Model Study of Coherent-Control of the Femtosecond Primary Event of Vision, by Samuel C. Flores and Victor S. Batista.

  400. J. Am. Chem. Soc. 125, 7989-7997 (2003) Quantum Dynamics Simulations of the Interfacial Electron Transfer in Sensitized TiO2 Semiconductors, by Luis G.C. Rego and Victor S. Batista.

  401. (Andre Bandrauk and Claude de Bris, Eds.), Oxford University Press, 2004  (2004) Quantum Control: Mathematical and Numerical Challenges (Andre Bandrauk and Claude de Bris, Eds.), Oxford University Press, Coherent Control: Principles and Semiclassical Implementations, by Victor S. Batista and Paul Brumer.

  402. J. Chem. Phys. 119, 7606 (2003) Erratum: Matching Pursuit for Simulations of Quantum Processes [J. Chem. Phys. 118,6720, (2003)], by Yinghua Wu and Victor S. Batista.

  403. J. Chem. Phys. 118, 6720 (2003) Matching Pursuit for Simulations of Quantum Processes, by Yinghua Wu and Victor S. Batista.

  404. J. Phys. Chem. B 106, 8271 (2002) Semiclassical Molecular Dynamics Simulations of the Excited State Photodissociation Dynamics of H2O in the a 1B1 Band, by Yinghua Wu and Victor S. Batista

  405. J. Chem. Phys. 116, 2748 (2002) Real Time Path Integrals Using the Herman Kluk Propagator, by John Burant and Victor S. Batista

  406. J. Am. Chem. Soc. 124, 1430 (2002) Proton Transfer Dynamics in the Activation of Cytochrome P450eryF, by Victor Guallar, Danni L. Harris, Victor S. Batista, William H. Miller.

  407. Phys. Rev. Lett. 89, 249903 (2002) Erratum: Coherent Control in the Presence of Intrinsic Decoherence: Proton Transfer in Large Molecular Systems [Phys. Rev. Lett. 89, 143201 ], by Victor S. Batista and Paul Brumer.

  408. Phys. Rev. Lett. 89, 143201 (2002) Coherent Control in the Presence of Intrisic Decoherence: Proton Transfer in Large Molecular Systems, by Victor S. Batista and Paul Brumer.

  409. J. Chem. Phys. 114, 10321 (2001) A Direct Approach to One Photon Interference Contributions in the Coherent Control of Photodissociation and Paul Brumer., by Victor S. Batista and Paul Brumer.

  410. J. Phys. Chem. A 105, 2591 (2001) Semiclassical Dynamics in the Coherent Control of Nonadiabatic ICN Photodissociation, by Victor S. Batista and Paul Brumer.

  411. J. Chem. Phys. 113, 9510 (2000) Semiclassical Molecular Dynamics Simulations of the Excited State Intramolecular Proton Transfer Reaction in 2-(2'-Hydroxyphenyl)-Oxazole, by Victor Guallar, Victor S. Batista and William H. Miller.

  412. J. Chem. Phys. 112, 5566 (2000) Nonadiabatic Photodissociation Dynamics of ICN in the à Continuum: A Semiclassical Initial Value Representation Study, by Eduardo A. Coronado, Victor S. Batista and William H. Miller.

  413. J. Chem. Phys. 110, 9922 (1999) Semiclassical Molecular Dynamics Simulations of Double Proton Transfer Dynamics in 7-Azaindole Dimers, by Victor Guallar, Victor S. Batista and William H. Miller.

  414. J. Chem. Phys. 110, 3748 (1999) Femtosecond Photoelectron Spectroscopy of the I2- Anion: Characterization of the 2Πg,1/2 Excited State, by Martin T. Zanni, Victor S. Batista, B. Jefferys Greenblatt, William H. Miller and Daniel M. Neumark.

  415. J. Chem. Phys. 110, 3736 (1999) Femtosecond Photoelectron Spectroscopy of the I2- Anion: A Semiclassical Molecular Dynamics Simulation Method, by Victor S. Batista, Martin T. Zanni, B. Jefferys Greenblatt, Daniel M. Neumark and William H. Miller.

  416. J. Chem. Phys. 108, 498 (1998) Semiclassical Molecular Dynamics Simulations of Ultrafast Photodissociation Dynamics Associated with the Chappuis Band of Ozone, by Victor S. Batista and William H. Miller.

  417. J. Chem. Phys. 110, 6583 (1999) Erratum: On Nonadiabatic Molecular Dynamics Simulations of the Photofragmentation and Geminate Recombination Dynamics in Size-Selected I2-ArN Cluster Ions, by Victor S. Batista and David F. Coker.

  418. J. Chem. Phys. 106, 7102 (1997) Nonadiabatic Molecular Dynamics Simulations of the Photofragmentation and Geminate Recombination Dynamics in Size-Selected I2-ArN Cluster Ions, by Victor S. Batista and David F. Coker.
    (additional information)

  419. J. Chem. Phys. 106, 6923 (1997) Nonadiabatic Molecular Dynamics Simulation of Pump-Probe Experiments on I2 in Solid Rare Gases, by Victor S. Batista and David F. Coker.
    (additional information)

  420. J. Chem. Phys. 105, 4033 (1996) Nonadiabatic Molecular Dynamics Simulation of Photodissociation and Geminate Recombination of Iodine in Liquid Xenon, by Victor S. Batista and David F. Coker.