Search Results - "Batista, Victor"

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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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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The O 2 -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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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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Eigenvector centrality for characterization of protein allosteric pathways by Negre, Christian F. A., Morzan, Uriel N., Hendrickson, Heidi P., Pal, Rhitankar, Lisi, George P., Loria, J. Patrick, Rivalta, Ivan, Ho, Junming, Batista, Victor S.

“…Determining the principal energy-transfer pathways responsible for allosteric communication in biomolecules remains challenging, partially due to the intrinsic…”
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Tensor-Train Split-Operator Fourier Transform (TT-SOFT) Method: Multidimensional Nonadiabatic Quantum Dynamics by Greene, Samuel M, Batista, Victor S

“…We introduce the “tensor-train split-operator Fourier transform” (TT-SOFT) method for simulations of multidimensional nonadiabatic quantum dynamics. TT-SOFT is…”
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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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Protospacer Adjacent Motif-Induced Allostery Activates CRISPR-Cas9 by Palermo, Giulia, Ricci, Clarisse G, Fernando, Amendra, Basak, Rajshekhar, Jinek, Martin, Rivalta, Ivan, Batista, Victor S, McCammon, J. Andrew

“…CRISPR-Cas9 is a genome editing technology with major impact in life sciences. In this system, the endonuclease Cas9 generates double strand breaks in DNA upon…”
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Exploring Allosteric Pathways of a V‑Type Enzyme with Dynamical Perturbation Networks by Gheeraert, Aria, Pacini, Lorenza, Batista, Victor S, Vuillon, Laurent, Lesieur, Claire, Rivalta, Ivan

“…Elucidation of the allosteric pathways in proteins is a computational challenge that strongly benefits from combination of atomistic molecular dynamics (MD)…”
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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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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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Can TDDFT Describe Excited Electronic States of Naphthol Photoacids? A Closer Look with EOM-CCSD by Acharya, Atanu, Chaudhuri, Subhajyoti, Batista, Victor S

“…The 1Lb and 1La excited states of naphthols are characterized by using time-dependent density functional theory (TDDFT), configuration interaction with singles…”
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Tensor-Train Split-Operator KSL (TT-SOKSL) Method for Quantum Dynamics Simulations by Lyu, Ningyi, Soley, Micheline B., Batista, Victor S.

“…Numerically exact simulations of quantum reaction dynamics, including nonadiabatic effects in excited electronic states, are essential to gain fundamental…”
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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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Subspace-Search Quantum Imaginary Time Evolution for Excited State Computations by Cianci, Cameron, Santos, Lea F., Batista, Victor S.

“…Quantum systems in excited states are attracting significant interest with the advent of noisy intermediate-scale quantum (NISQ) devices. While ground states…”
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