Publications

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

Mechanism of Tyrosine-Driven Deprotonation in Photosystem II Revealed by Multiscale Simulations
#469
2026

Mechanism of Tyrosine-Driven Deprotonation in Photosystem II Revealed by Multiscale Simulations

J. Am. Chem. Soc.

Jinchan Liu, Ke R. Yang, Julianne S. Lampert, et al.

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Computational Evolution of Anti-PD‑1 Antibodies Induces Structural Refolding for High-Affinity Interactions
#468
2026

Computational Evolution of Anti-PD‑1 Antibodies Induces Structural Refolding for High-Affinity Interactions

Biochemistry

Yuanjun Shi, Yeil Kim, Pulan Liu, et al.

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QO‑BRA: A Quantum Operator-Based Autoencoder for De Novo Molecular Design
#467
2026

QO‑BRA: A Quantum Operator-Based Autoencoder for De Novo Molecular Design

J. Chem. Theory Comput.

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

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QFlux. Part VI - The Generalized Quantum Master Equation
#466
2026

QFlux. Part VI - The Generalized Quantum Master Equation

ChemRxiv

Xiaohan Dan, Pouya Khazaei, Brandon C Allen, et al.

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QFlux. Part V - Adaptive Variational Quantum Algorithms for Open Quantum Systems
#465
2026

QFlux. Part V - Adaptive Variational Quantum Algorithms for Open Quantum Systems

ChemRxiv

Saurabh Shivpuje, Alexander V Soudackov, Xiaohan Dan, et al.

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QFlux. Part IV - Dilation Method for Open Quantum Systems
#464
2026

QFlux. Part IV - Dilation Method for Open Quantum Systems

ChemRxiv

Xiaohan Dan, Saurabh Shivpuje, Yuchen Wang, et al.

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QFlux. Part III - State Initialization and Unitary Decomposition
#463
2026

QFlux. Part III - State Initialization and Unitary Decomposition

ChemRxiv

Alexander V Soudackov, Delmar G A Cabral, Brandon C Allen, et al.

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QFlux. Part II - Closed Quantum Systems
#462
2026

QFlux. Part II - Closed Quantum Systems

ChemRxiv

Delmar G A Cabral, Brandon C Allen, Cameron Cianci, et al.

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QFlux. Part I - Building Intuition and Computational Workflows
#461
2026

QFlux. Part I - Building Intuition and Computational Workflows

ChemRxiv

Brandon C Allen, Xiaohan Dan, Delmar G A Cabral, et al.

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Collective Intelligence of Specialized Language Models Guides Realization of de novo Chemical Synthesis
#460
2026

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

Nature

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

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Introduction: Quantum Computing
#459
2026

Introduction: Quantum Computing

Chem. Rev., 126, 1−3

Prineha Narang, Sabre Kais, Alan Aspuru-Guzik, et al.

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Nonadiabatic H-Atom Scattering Channels on Ge (111) Elucidated by the Hierarchical Equations of Motion
#458
2026

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

J. Chem. Phys. 164, 024115

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

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FragmentRetro: A Quadratic Retrosynthetic Method Based on Fragmentation Algorithms
#457
2026

FragmentRetro: A Quadratic Retrosynthetic Method Based on Fragmentation Algorithms

J. Chem. Theory Comput., 22, 972-980

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

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Qumode-Based Variational Quantum Eigensolver for Molecular Excited States
#456
2026

Qumode-Based Variational Quantum Eigensolver for Molecular Excited States

J. Chem. Theory Comput., 22, 993-1003

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

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Dual-state stepwise methane-to-methanol conversion by water droplets with excellent yield and selectivity
#455
2025

Dual-state stepwise methane-to-methanol conversion by water droplets with excellent yield and selectivity

Proc. Natl. Acad. Sci. U.S.A., 123(1): e2511126123

Songtao Tang, Kejian Li, Jan Paul Menzel, et al.

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Distal Mutations Rewire Allosteric Networks to Control Substrate Specificity in PTP1B
#454
2025

Distal Mutations Rewire Allosteric Networks to Control Substrate Specificity in PTP1B

Biochemistry, 64, 24, 4661–4674

Xiaoyuan Wang, Ryan M. Anderson, Jinchan Liu, et al.

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Procrustean Bed for AI-Driven Retrosynthesis: A Unified Framework for Reproducible Evaluation
#453
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
#452
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
#451
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
#450
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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