Publications

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

Crystal structure and molecular dynamics simulations of rademikibart Fab-IL-4Rα complex reveal biochemical basis for next-generation potent IL-4Rα inhibition in type 2 allergic and inflammatory diseases
#485
2026

Crystal structure and molecular dynamics simulations of rademikibart Fab-IL-4Rα complex reveal biochemical basis for next-generation potent IL-4Rα inhibition in type 2 allergic and inflammatory diseases

bioRxiv

Yuanjun Shi, Kelsey Nolden, Minh Ho, et al.

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Label-Free AI-Classification of Subcellular Organelles Based on Optical Photothermal Infrared Images
#484
2026

Label-Free AI-Classification of Subcellular Organelles Based on Optical Photothermal Infrared Images

bioRxiv

Michael J. Burke, Victor S. Batista, Caitlin M. Davis

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Rewiring V-type and K-type enzyme allostery through subunit interface mutations
#483
2026

Rewiring V-type and K-type enzyme allostery through subunit interface mutations

Proc. Natl. Acad. Sci. U.S.A. (submitted)

Apala Chaudhuri, Federica Maschietto, Olivia Enny, et al.

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The Quantum Ensemble Variational Optimization Algorithm: Applications to Molecular Inverse Design
#482
2026

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

Proc. Natl. Acad. Sci. U.S.A. 123 (30) e2531186123

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

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Binding of Acetate in the S2 State of the Oxygen-Evolving Complex in Photosystem II
#481
2026

Binding of Acetate in the S2 State of the Oxygen-Evolving Complex in Photosystem II

Plants 2026, 15, 2291

Julianne S. Lampert, Gourab Banerjee, Ipsita Ghoush, et al.

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Hydrogen Transfer to Internal Alkynes Using Secondary Amines on Carbon-Supported Noble Metals
#480
2026

Hydrogen Transfer to Internal Alkynes Using Secondary Amines on Carbon-Supported Noble Metals

ACS Phys. Chem. Au 2026

Katharina Konieczny, Tianyin Qiu, Jan Paul Menzel, et al.

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Steady-state spectral kissing and dissipative phase transitions
#479
2026

Steady-state spectral kissing and dissipative phase transitions

arXiv:2606.18348 [quant-ph]

Devesh Karthik, Jorge Chávez-Carlos, Edson M. Signor, et al.

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Project Ariadne: Prompt-Conditioned Route Generation for Synthesis Planning
#478
2026

Project Ariadne: Prompt-Conditioned Route Generation for Synthesis Planning

arXiv:2606.24184 [cs.LG]

Anton Morgunov, Victor S. Batista

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Strong Coupling of CdSe Quantum Dots to Single-Walled Carbon Nanotubes
#477
2026

Strong Coupling of CdSe Quantum Dots to Single-Walled Carbon Nanotubes

ACS Appl. Energy Mater. (2026) 9 (13): 8757–8764

Mengyao Bao, Facheng Guo, Seyla Azoz, et al.

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Quantum Chess as a Pedagogical Tool for Teaching Quantum Information Science in High Schools
#476
2026

Quantum Chess as a Pedagogical Tool for Teaching Quantum Information Science in High Schools

J. Chem. Educ. 2026, 103, 3971-3980

Padmanabh Kaushik, Nam P. Vu, Crystal Yeung, et al.

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Articles and methods for single-transmon parametric simulation of quantum chemical double wells
#475
2026

Articles and methods for single-transmon parametric simulation of quantum chemical double wells

WO 2026/020152

Rodrigo Cortinas, Max Schaefer, Alejandro Cros Carrillo de Albornoz, et al.

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A Flexible Indolocarbazole Ligand Platform for Tunable Multinuclear Metal Complexes
#474
2026

A Flexible Indolocarbazole Ligand Platform for Tunable Multinuclear Metal Complexes

J. Chin. Chem. Soc.

Cristina Decavoli, Jana Jelušić, Sebastian M. Huber, et al.

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Insights on Covalent Attachment of a Re Bipyridyl Catalyst onto p-Si(111) Using an Alkyl Linker for Photoelectrochemical CO2 Reduction
#473
2026

Insights on Covalent Attachment of a Re Bipyridyl Catalyst onto p-Si(111) Using an Alkyl Linker for Photoelectrochemical CO2 Reduction

Inorg. Chem. 2026, 65, 9669−9679

Byunghoon Lee, Christopher J. Miller, Jessica G. Freeze, et al.

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Advancing Reproducibility and Open Data in Theoretical and Computational Chemistry
#472
2026

Advancing Reproducibility and Open Data in Theoretical and Computational Chemistry

J. Chem. Theory Comput. 2026, 22, 4199-4200

Rommie E. Amaro, Victor Batista, Jochen Blumberger, et al.

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Asymmetry Control in a Parametric Oscillator for the Quantum Simulation of Chemical Activation
#471
2026

Asymmetry Control in a Parametric Oscillator for the Quantum Simulation of Chemical Activation

PRX Quantum 7, 020309

Alejandro Cros Carrillo de Albornoz, Rodrigo G. Cortiñas, Max Schäfer, et al.

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The Syntax of Matter: Synthesis Planning as the Foundation of Generative Chemistry
#470
2026

The Syntax of Matter: Synthesis Planning as the Foundation of Generative Chemistry

ChemRxiv

Anton Morgunov, Yu Shee, Alexander V Soudackov, et al.

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Electrochemical Nitrate Reduction to Ammonia Driven by Catalytic Monovacancies in Single-Walled Carbon Nanotubes
#469
2026

Electrochemical Nitrate Reduction to Ammonia Driven by Catalytic Monovacancies in Single-Walled Carbon Nanotubes

J. Phys. Chem. Lett. (2026) 17(11): 3331-3337

Jana Jelušić, Nia J Harmon, Jan Paul Menzel, et al.

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Solvent-free photocatalytic propane oxidation to acetone with heterogenized decatungstate
#468
2026

Solvent-free photocatalytic propane oxidation to acetone with heterogenized decatungstate

Chem Catal. 6, 101606

Yuhan Zhang, Jan Paul Menzel, Cristina Decavoli, et al.

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Error-Mitigation Enabled Multicomponent Quantum Simulations Beyond the Born-Oppenheimer Approximation
#467
2026

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

J. Chem. Theory Comput., 22, 4, 1760-1769

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

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Mechanism of Tyrosine-Driven Deprotonation in Photosystem II Revealed by Multiscale Simulations
#466
2026

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

J. Am. Chem. Soc., 148(9), 9255-9267

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

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