Publications

Our research spans quantum mechanics, quantum dynamics, quantum computing, and machine learning. Browse our publications below or filter by year and research area.

A Triple-Action Inhibitory Mechanism of Allosteric TYK2-Specific Inhibitors
#450
2025

A Triple-Action Inhibitory Mechanism of Allosteric TYK2-Specific Inhibitors

J. Investig. Dermatol.

Jimin Wang, Ivan B. Lomakin, Victor S. Batista, et al.

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Allosteric Modulation of MIF-2 Structure, Catalysis, and Biological Signaling via Cysteine Residues and a Small Molecule, Ebselen
#449
2025

Allosteric Modulation of MIF-2 Structure, Catalysis, and Biological Signaling via Cysteine Residues and a Small Molecule, Ebselen

bioRxiv 15.654344

Vinnie Widjaja, Sirena M. D’Orazio, Pragnya Das, et al.

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Metal-Dependent Asynchronicity of Concerted Proton–Electron Transfer to a High-Valent Copper (III) Complex and Its Nickel (III) Analogue
#448
2025

Metal-Dependent Asynchronicity of Concerted Proton–Electron Transfer to a High-Valent Copper (III) Complex and Its Nickel (III) Analogue

Inorg. Chem., 64, 28, 14552–14565

Katherine J. Fisher, H. Ray Kelly, Claire C. Cody, et al.

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Qumode-Based Variational Quantum Eigensolver for Molecular Excited States
#447
2025

Qumode-Based Variational Quantum Eigensolver for Molecular Excited States

arXiv:2509.04727 [quant-ph]

Rishab Dutta, Cameron Cianci, Alexander V. Soudackov, et al.

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Dynamic and structural insights into allosteric regulation on MKP5 a dual-specificity phosphatase
#446
2025

Dynamic and structural insights into allosteric regulation on MKP5 a dual-specificity phosphatase

Nat. Commun. 16, 7011

Erin Skeens, Federica Maschietto, Ramu Manjula, et al.

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Interfacial Self-Assembly of Sugars at Nanoscale Membranes Leads to Micron-Scale, Spectroscopically Ice-Like Chiral Suprastructures of Water
#445
2025

Interfacial Self-Assembly of Sugars at Nanoscale Membranes Leads to Micron-Scale, Spectroscopically Ice-Like Chiral Suprastructures of Water

J. Am. Chem. Soc.

Li Zhang, Jinchan Liu, Kislon Voïtchovsky, et al.

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Competitive Carbonate Binding Hinders Electrochemical CO2 Reduction to CO on Cu Surfaces at Low Overpotentials
#444
2025

Competitive Carbonate Binding Hinders Electrochemical CO2 Reduction to CO on Cu Surfaces at Low Overpotentials

J. Am. Chem. Soc., 147, 29, 25361–25371

Jinhui Meng, Jessica Freeze, Linsey Nowack, et al.

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The Quantum Ensemble Variational Optimization Algorithm: Applications to Molecular Inverse Design
#443
2025

The Quantum Ensemble Variational Optimization Algorithm: Applications to Molecular Inverse Design

arXiv:2508.15896 [quant-ph]

Francesco Calcagno, Delmar G. A. Cabral, Ivan Rivalta, et al.

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QOBRA: A Quantum Operator-Based Autoencoder for De Novo Molecular Design
#442
2025

QOBRA: A Quantum Operator-Based Autoencoder for De Novo Molecular Design

bioRxiv 2025.07.15.665010

Yue Yu, Francesco Calcagno, Haote Li, et al.

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A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
#441
2025

A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits

arXiv:2506.19337 [quant-ph]

Yuri Alexeev, Victor S. Batista, Nicholas Bauman, et al.

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A Model-Centric Review of Deep Learning for Protein Design
#440
2025

A Model-Centric Review of Deep Learning for Protein Design

arXiv:2502.19173 [cs.LG]

Gregory W. Kyro, Tianyin Qiu, Victor S. Batista

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Nitrate reduction to ammonia catalyzed by GaN/Si photoelectrodes with metal clusters
#439
2025

Nitrate reduction to ammonia catalyzed by GaN/Si photoelectrodes with metal clusters

Nat. Commun. 16, 3383

Wan Jae Dong, Jan Paul Menzel, Kejian Li, et al.

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Holographic Quantum Computing with Compact Quantum Computers
#438
2025

Holographic Quantum Computing with Compact Quantum Computers

US 2025/0078960

Ningyi Lyu, Victor S. Batista

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Synergistic Metal-Support Interactions in Au/GaN Catalysts for Photoelectrochemical Nitrate Reduction to Ammonia
#437
2025

Synergistic Metal-Support Interactions in Au/GaN Catalysts for Photoelectrochemical Nitrate Reduction to Ammonia

Small, 2412089

Wan Jae Dong, Jan Paul Menzel, Zhengwei Ye, et al.

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Control of Reversible Oxidative Addition/Reductive Elimination of Surface-Attached Catalysts by External Electric Fields
#436
2025

Control of Reversible Oxidative Addition/Reductive Elimination of Surface-Attached Catalysts by External Electric Fields

J. Phys. Chem. Lett., 16, 2881−2886

Zhuoran Long, H. Ray Kelly, Pablo E. Videla, et al.

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A Hybrid Transformer Architecture with a Quantized Self-Attention Mechanism Applied to Molecular Generation
#435
2025

A Hybrid Transformer Architecture with a Quantized Self-Attention Mechanism Applied to Molecular Generation

J. Chem. Theory Comput., 21, 5143−5154

Anthony M. Smaldone, Yu Shee, Gregory W. Kyro, et al.

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A Computational Framework for Simulations of Dissipative Non-Adiabatic Dynamics on Hybrid Oscillator-Qubit Quantum Devices
#434
2025

A Computational Framework for Simulations of Dissipative Non-Adiabatic Dynamics on Hybrid Oscillator-Qubit Quantum Devices

J. Chem. Theory Comput.

Nam P. Vu, Daniel Dong, Xiaohan Dan, et al.

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Computational Chemistry in the Global South: A Latin American Perspective
#433
2025

Computational Chemistry in the Global South: A Latin American Perspective

J. Chem. Inf. Model., 65, 1677−1678

Sergio Pantano, Luciana Capece, Laura Gagliardi, et al.

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Collective Intelligence of Specialized Language Models Guides Realization of de novo Chemical Synthesis
#432
2025

Collective Intelligence of Specialized Language Models Guides Realization of de novo Chemical Synthesis

ChemRxiv dc28b

Haote Li, Sumon Sarkar, Wenxin Lu, et al.

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EvolvedComplexity as a Total Synthesis Assessment Metric: Strychnine as a Case Study of Scoring Functions
#431
2025

EvolvedComplexity as a Total Synthesis Assessment Metric: Strychnine as a Case Study of Scoring Functions

ChemRxiv qr0hk

Abbigayle E. Cuomo, John-Paul Webster, H. Ray Kelly, et al.

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