Publications by authors named "Victor Batista"

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Dual-state stepwise methane-to-methanol conversion by water droplets with excellent yield and selectivity.
Songtao Tang, Kejian Li, Jan Paul Menzel, Zhengwei Ye, Zhuoran Long, Victor S Batista

Proc Natl Acad Sci U S A· January 2026

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FragmentRetro: A Quadratic Retrosynthetic Method Based on Fragmentation Algorithms.
Yu Shee, Anthony M Smaldone, Anton Morgunov, Gregory W Kyro, Victor S Batista

J Chem Theory Comput· January 2026

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A Triple-Action Inhibitory Mechanism of Allosteric TYK2-Specific Inhibitors.
Jimin Wang, Ivan B Lomakin, Victor S Batista, Christopher G Bunick

J Invest Dermatol· December 2025

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Distal Mutations Rewire Allosteric Networks to Control Substrate Specificity in PTP1B.
Xiaoyuan Wang, Ryan M Anderson, Jinchan Liu, Victor Batista, J Patrick Loria

Biochemistry· December 2025

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Atomistic modulation of MIF-2 structure, catalysis, and biological signaling via cysteine residues and a small molecule, Ebselen.
Vinnie Widjaja, Sirena M D'Orazio, Pragnya Das, Divya T Rajendran, Xander Takada, Victor S Batista

Protein Sci· November 2025

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Electrochemical Deposition of an -Heterocyclic Carbene (NHC) Functionalized CO Reduction Catalyst on Au Electrodes.
Lydia R Weddle, Jan Paul Menzel, Pablo E Videla, Emile E DeLuca, Hao Fan Su, Victor S Batista

J Am Chem Soc· November 2025

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A Perspective on Quantum Computing Applications in Quantum Chemistry Using 25-100 Logical Qubits.
Yuri Alexeev, Victor S Batista, Nicholas Bauman, Luke Bertels, Daniel Claudino

J Chem Theory Comput· November 2025

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Rational Pathways Tuning Facilitates Photoelectrochemical Upcycling of Nitrite to Ammonia Using CuPd Nanoalloy on GaN/Si Photocathode.
Kejian Li, Tianyin Qiu, Bingxing Zhang, Zhengwei Ye, Jan Paul Menzel, Victor S Batista

Environ Sci Technol· October 2025

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EvolvedComplexity as a Total Synthesis Assessment Metric: Strychnine as a Case Study of Scoring Functions.
Abbigayle E Cuomo, John-Paul Webster, H Ray Kelly, Sumon Sarkar, Yu Shee, Victor S Batista

J Org Chem· October 2025

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Interfacial Self-Assembly of Sugars at Nanoscale Membranes Leads to Micron-Scale, Spectroscopically Ice-Like Chiral Suprastructures of Water.
Li Zhang, Jinchan Liu, Kislon Voïtchovsky, Chaudhary E Rani, Saranya Pullanchery, Victor S Batista

J Am Chem Soc· September 2025

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Correction to "A Hybrid Transformer Architecture with a Quantized Self-Attention Mechanism Applied to Molecular Generation".
Anthony M Smaldone, Yu Shee, Gregory W Kyro, Marwa H Farag, Zohim Chandani, Victor S Batista

J Chem Theory Comput· August 2025

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A Computational Framework for Simulations of Dissipative Nonadiabatic Dynamics on Hybrid Oscillator-Qubit Quantum Devices.
Nam P Vu, Daniel Dong, Xiaohan Dan, Ningyi Lyu, Victor Batista

J Chem Theory Comput· July 2025

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Metal-Dependent Asynchronicity of Concerted Proton-Electron Transfer to a High-Valent Copper(III) Complex and Its Nickel(III) Analogue.
Katherine J Fisher, H Ray Kelly, Claire C Cody, Cristina Decavoli, Brandon Q Mercado, Victor S Batista

Inorg Chem· July 2025

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Competitive Carbonate Binding Hinders Electrochemical CO Reduction to CO on Cu Surfaces at Low Overpotentials.
Jinhui Meng, Jessica Freeze, Linsey Nowack, Chaoyu Li, Hongsen Wang, Victor S Batista

J Am Chem Soc· July 2025

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Dynamic and structural insights into allosteric regulation on MKP5 a dual-specificity phosphatase.
Erin Skeens, Federica Maschietto, Ramu Manjula, Shanelle Shillingford, James Murphy, Victor S Batista

Nat Commun· July 2025

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Quantum Machine Learning in Drug Discovery: Applications in Academia and Pharmaceutical Industries.
Anthony M Smaldone, Yu Shee, Gregory W Kyro, Chuzhi Xu, Nam P Vu, Victor S Batista

Chem Rev· June 2025

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A Hybrid Transformer Architecture with a Quantized Self-Attention Mechanism Applied to Molecular Generation.
Anthony M Smaldone, Yu Shee, Gregory W Kyro, Marwa H Farag, Zohim Chandani, Victor S Batista

J Chem Theory Comput· May 2025

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Allosteric Modulation of MIF-2 Structure, Catalysis, and Biological Signaling via Cysteine Residues and a Small Molecule, Ebselen.
Vinnie Widjaja, Sirena M D'Orazio, Pragnya Das, Xander Takada, Divya T Rajendran, Victor S Batista

bioRxiv· May 2025

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DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis.
Yu Shee, Anton Morgunov, Haote Li, Victor S Batista

J Chem Inf Model· April 2025

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Nitrate reduction to ammonia catalyzed by GaN/Si photoelectrodes with metal clusters.
Wan Jae Dong, Jan Paul Menzel, Kejian Li, Zhengwei Ye, Zhuoran Long, Victor S Batista

Nat Commun· April 2025

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Simulating Electronic Structure on Bosonic Quantum Computers.
Rishab Dutta, Nam P Vu, Chuzhi Xu, Delmar G A Cabral, Ningyi Lyu, Victor S Batista

J Chem Theory Comput· March 2025

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CardioGenAI: a machine learning-based framework for re-engineering drugs for reduced hERG liability.
Gregory W Kyro, Matthew T Martin, Eric D Watt, Victor S Batista

J Cheminform· March 2025

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Control of Reversible Oxidative Addition/Reductive Elimination of Surface-Attached Catalysts by External Electric Fields.
Zhuoran Long, H Ray Kelly, Pablo E Videla, Jan Paul Menzel, Tianquan Lian, Victor S Batista

J Phys Chem Lett· March 2025

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Computational Chemistry in the Global South: A Latin American Perspective.
Sergio Pantano, Luciana Capece, Laura Gagliardi, Kenneth M Merz, Victor Batista

J Chem Inf Model· February 2025

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Computational Chemistry in the Global South: A Latin American Perspective.
Sergio Pantano, Luciana Capece, Laura Gagliardi, Kenneth M Merz, Victor Batista

J Chem Theory Comput· February 2025

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