Publications

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

Procrustean Bed for AI-Driven Retrosynthesis: A Unified Framework for Reproducible Evaluation
#458
2025

Procrustean Bed for AI-Driven Retrosynthesis: A Unified Framework for Reproducible Evaluation

arXiv:2512.07079 [cs.LG]

Anton Morgunov, Victor S. Batista

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Error-Mitigation Enabled Multicomponent Quantum Simulations Beyond the Born-Oppenheimer Approximation
#457
2025

Error-Mitigation Enabled Multicomponent Quantum Simulations Beyond the Born-Oppenheimer Approximation

arXiv:2511.11941 [quant-ph]

Delmar G. A. Cabral, Brandon Allen, Fabijan Pavošević, et al.

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Electrochemical Deposition of an N-Heterocyclic Carbene (NHC) Functionalized CO2 Reduction Catalyst on Au Electrodes
#456
2025

Electrochemical Deposition of an N-Heterocyclic Carbene (NHC) Functionalized CO2 Reduction Catalyst on Au Electrodes

J. Am. Chem. Soc.

Lydia R Weddle, Jan Paul Menzel, Pablo E Videla, et al.

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Atomistic modulation of MIF‐2 structure, catalysis, and biological signaling via cysteine residues and a small molecule, Ebselen
#455
2025

Atomistic modulation of MIF‐2 structure, catalysis, and biological signaling via cysteine residues and a small molecule, Ebselen

Protein Sci., 34, 11, e70344

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

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Rational Pathways Tuning Facilitates Photoelectrochemical Upcycling of Nitrite to Ammonia Using CuPd Nanoalloy on GaN/Si Photocathode
#454
2025

Rational Pathways Tuning Facilitates Photoelectrochemical Upcycling of Nitrite to Ammonia Using CuPd Nanoalloy on GaN/Si Photocathode

Environ. Sci. Technol., 59, 40, 21715–21725

Kejian Li, Tianyin Qiu, Bingxing Zhang, et al.

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EvolvedComplexity as a Total Synthesis Assessment Metric: Strychnine as a Case Study of Scoring Functions
#453
2025

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

J. Org. Chem., 90, 42, 14919–14930

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

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Nonadiabatic H-Atom Scattering Channels on Ge (111) Elucidated by the Hierarchical Equations of Motion
#452
2025

Nonadiabatic H-Atom Scattering Channels on Ge (111) Elucidated by the Hierarchical Equations of Motion

arXiv:2509.16916

Xiaohan Dan, Zhuoran Long, Tianyin Qiu, et al.

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FragmentRetro: A Quadratic Retrosynthetic Method Based on Fragmentation Algorithms
#451
2025

FragmentRetro: A Quadratic Retrosynthetic Method Based on Fragmentation Algorithms

arXiv:2509.15409

Yu Shee, Anthony M. Smaldone, Anton Morgunov, et al.

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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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