Search Results - "Batista, Victor S."

Search for Catalysts by Inverse Design: Artificial Intelligence, Mountain Climbers, and Alchemists by Freeze, Jessica G, Kelly, H. Ray, Batista, Victor S

“…In silico catalyst design is a grand challenge of chemistry. Traditional computational approaches have been limited by the need to compute properties for an…”
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The O2‑Evolving Complex of Photosystem II: Recent Insights from Quantum Mechanics/Molecular Mechanics (QM/MM), Extended X‑ray Absorption Fine Structure (EXAFS), and Femtosecond X‑ray Crystallography Data by Askerka, Mikhail, Brudvig, Gary W, Batista, Victor S

“…Efficient photoelectrochemical water oxidation may open a way to produce energy from renewable solar power. In biology, generation of fuel due to water…”
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Nitrogen-doped tungsten carbide nanoarray as an efficient bifunctional electrocatalyst for water splitting in acid by Han, Nana, Yang, Ke R., Lu, Zhiyi, Li, Yingjie, Xu, Wenwen, Gao, Tengfei, Cai, Zhao, Zhang, Ying, Batista, Victor S., Liu, Wen, Sun, Xiaoming

“…Tungsten carbide is one of the most promising electrocatalysts for the hydrogen evolution reaction, although it exhibits sluggish kinetics due to a strong…”
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Active sites of copper-complex catalytic materials for electrochemical carbon dioxide reduction by Weng, Zhe, Wu, Yueshen, Wang, Maoyu, Jiang, Jianbing, Yang, Ke, Huo, Shengjuan, Wang, Xiao-Feng, Ma, Qing, Brudvig, Gary W., Batista, Victor S., Liang, Yongye, Feng, Zhenxing, Wang, Hailiang

“…Restructuring-induced catalytic activity is an intriguing phenomenon of fundamental importance to rational design of high-performance catalyst materials. We…”
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Electrochemical CO2 Reduction to Hydrocarbons on a Heterogeneous Molecular Cu Catalyst in Aqueous Solution by Weng, Zhe, Jiang, Jianbing, Wu, Yueshen, Wu, Zishan, Guo, Xiaoting, Materna, Kelly L, Liu, Wen, Batista, Victor S, Brudvig, Gary W, Wang, Hailiang

“…Exploration of heterogeneous molecular catalysts combining the atomic-level tunability of molecular structures and the practical handling advantages of…”
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Multihole water oxidation catalysis on haematite photoanodes revealed by operando spectroelectrochemistry and DFT by Mesa, Camilo A., Francàs, Laia, Yang, Ke R., Garrido-Barros, Pablo, Pastor, Ernest, Ma, Yimeng, Kafizas, Andreas, Rosser, Timothy E., Mayer, Matthew T., Reisner, Erwin, Grätzel, Michael, Batista, Victor S., Durrant, James R.

“…Water oxidation is the key kinetic bottleneck of photoelectrochemical devices for fuel synthesis. Despite advances in the identification of intermediates,…”
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Intramolecular Proton Transfer Boosts Water Oxidation Catalyzed by a Ru Complex by Matheu, Roc, Ertem, Mehmed Z, Benet-Buchholz, Jordi, Coronado, Eugenio, Batista, Victor S, Sala, Xavier, Llobet, Antoni

“…We introduce a new family of complexes with the general formula [Ru n (tda)­(py)2] m+ (n = 2, m = 0, 1; n = 3, m = 1, 2 +; n = 4, m = 2, 3 2+), with tda2–…”
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Investigating the Role of Copper Oxide in Electrochemical CO2 Reduction in Real Time by Mandal, Lily, Yang, Ke R, Motapothula, Mallikarjuna Rao, Ren, Dan, Lobaccaro, Peter, Patra, Abhijeet, Sherburne, Matthew, Batista, Victor S, Yeo, Boon Siang, Ager, Joel W, Martin, Jens, Venkatesan, T

“…Copper oxides have been of considerable interest as electrocatalysts for CO2 reduction (CO2R) in aqueous electrolytes. However, their role as an active…”
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Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces by Askerka, Mikhail, Maurer, Reinhard J, Batista, Victor S, Tully, John C

“…An accurate description of nonadiabatic energy relaxation is crucial for modeling atomistic dynamics at metal surfaces. Interfacial energy transfer due to…”
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Pt nanoclusters on GaN nanowires for solar-asssisted seawater hydrogen evolution by Dong, Wan Jae, Xiao, Yixin, Yang, Ke R., Ye, Zhengwei, Zhou, Peng, Navid, Ishtiaque Ahmed, Batista, Victor S., Mi, Zetian

“…Seawater electrolysis provides a viable method to produce clean hydrogen fuel. To date, however, the realization of high performance photocathodes for seawater…”
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CO2 Reduction Catalysts on Gold Electrode Surfaces Influenced by Large Electric Fields by Clark, Melissa L, Ge, Aimin, Videla, Pablo E, Rudshteyn, Benjamin, Miller, Christopher J, Song, Jia, Batista, Victor S, Lian, Tianquan, Kubiak, Clifford P

“…Attaching molecular catalysts to metal and semiconductor electrodes is a promising approach to developing new catalytic electrodes with combined advantages of…”
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Simulating Open Quantum System Dynamics on NISQ Computers with Generalized Quantum Master Equations by Wang, Yuchen, Mulvihill, Ellen, Hu, Zixuan, Lyu, Ningyi, Shivpuje, Saurabh, Liu, Yudan, Soley, Micheline B., Geva, Eitan, Batista, Victor S., Kais, Sabre

“…We present a quantum algorithm based on the generalized quantum master equation (GQME) approach to simulate open quantum system dynamics on noisy…”
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Stable iridium dinuclear heterogeneous catalysts supported on metal-oxide substrate for solar water oxidation by Zhao, Yanyan, Yang, Ke R., Wang, Zechao, Yan, Xingxu, Cao, Sufeng, Ye, Yifan, Dong, Qi, Zhang, Xizi, Thorne, James E., Jin, Lei, Materna, Kelly L., Trimpalis, Antonios, Bai, Hongye, Fakra, Sirine C., Zhong, Xiaoyan, Wang, Peng, Pan, Xiaoqing, Guo, Jinghua, Flytzani-Stephanopoulos, Maria, Brudvig, Gary W., Batista, Victor S., Wang, Dunwei

“…Atomically dispersed catalysts refer to substrate-supported heterogeneous catalysts featuring one or a few active metal atoms that are separated from one…”
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Facet-Dependent Photoelectrochemical Performance of TiO2 Nanostructures: An Experimental and Computational Study by Li, Chuanhao, Koenigsmann, Christopher, Ding, Wendu, Rudshteyn, Benjamin, Yang, Ke R, Regan, Kevin P, Konezny, Steven J, Batista, Victor S, Brudvig, Gary W, Schmuttenmaer, Charles A, Kim, Jae-Hong

“…The behavior of crystalline nanoparticles depends strongly on which facets are exposed. Some facets are more active than others, but it is difficult to…”
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Phenothiazine Radical Cation Excited States as Super-oxidants for Energy-Demanding Reactions by Christensen, Joseph A, Phelan, Brian T, Chaudhuri, Subhajyoti, Acharya, Atanu, Batista, Victor S, Wasielewski, Michael R

“…We demonstrate that the 10-phenyl-10H-phenothiazine radical cation (PTZ+•) has a manifold of excited doublet states accessible using visible and near-infrared…”
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Efficient Multiphoton Sampling of Molecular Vibronic Spectra on a Superconducting Bosonic Processor by Wang, Christopher S., Curtis, Jacob C., Lester, Brian J., Zhang, Yaxing, Gao, Yvonne Y., Freeze, Jessica, Batista, Victor S., Vaccaro, Patrick H., Chuang, Isaac L., Frunzio, Luigi, Jiang, Liang, Girvin, S. M., Schoelkopf, Robert J.

“…The efficient simulation of quantum systems is a primary motivating factor for developing controllable quantum machines. For addressing systems with underlying…”
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In Situ Identification of Reaction Intermediates and Mechanistic Understandings of Methane Oxidation over Hematite: A Combined Experimental and Theoretical Study by He, Yulian, Guo, Facheng, Yang, Ke R, Heinlein, Jake A, Bamonte, Scott M, Fee, Jared J, Hu, Shu, Suib, Steven L, Haller, Gary L, Batista, Victor S, Pfefferle, Lisa D

“…Effective methane utilization for either clean power generation or value-added chemical production has been a subject of growing attention worldwide for…”
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Allosteric Motions of the CRISPR–Cas9 HNH Nuclease Probed by NMR and Molecular Dynamics by East, Kyle W, Newton, Jocelyn C, Morzan, Uriel N, Narkhede, Yogesh B, Acharya, Atanu, Skeens, Erin, Jogl, Gerwald, Batista, Victor S, Palermo, Giulia, Lisi, George P

“…CRISPR–Cas9 is a widely employed genome-editing tool with functionality reliant on the ability of the Cas9 endonuclease to introduce site-specific breaks in…”
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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 Wang, Jimin, Armstrong, William H., Batista, Victor S.

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Heterogenized Molecular Catalysts: Vibrational Sum-Frequency Spectroscopic, Electrochemical, and Theoretical Investigations by Ge, Aimin, Rudshteyn, Benjamin, Videla, Pablo E, Miller, Christopher J, Kubiak, Clifford P, Batista, Victor S, Lian, Tianquan

“…Conspectus Rhenium and manganese bipyridyl tricarbonyl complexes have attracted intense interest for their promising applications in photocatalytic and…”
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