Publications

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

Collective Intelligence of Specialized Language Models Guides Realization of de novo Chemical Synthesis
#461
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
#460
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
#459
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
#458
2026

FragmentRetro: A Quadratic Retrosynthetic Method Based on Fragmentation Algorithms

J. Chem. Theory Comput.

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

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Qumode-Based Variational Quantum Eigensolver for Molecular Excited States
#457
2026

Qumode-Based Variational Quantum Eigensolver for Molecular Excited States

J. Chem. Theory Comput.

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
#456
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
#455
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
#454
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
#453
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
#452
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
#451
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
#450
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
#449
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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A Triple-Action Inhibitory Mechanism of Allosteric TYK2-Specific Inhibitors
#448
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
#447
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
#446
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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Dynamic and structural insights into allosteric regulation on MKP5 a dual-specificity phosphatase
#445
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
#444
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
#443
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
#442
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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