Publications

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

Humanized Anti-PD-1 Antibodies Generated Using The Conditional Kernel-Elastic Autoencoder
#488
2026

Humanized Anti-PD-1 Antibodies Generated Using The Conditional Kernel-Elastic Autoencoder

Biorxiv

Yuanjun Shi, Haote Li, Pulan Liu, et al.

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Potential-Controlled Selective Electrocatalytic Reduction of Nitrite to Four Different Products
#487
2026

Potential-Controlled Selective Electrocatalytic Reduction of Nitrite to Four Different Products

Angew. Chem. Int. Ed., e6061192 (2026)

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

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Memory kernel non-additivity in the generalized quantum master equation for a system coupled to multiple heat baths
#486
2026

Memory kernel non-additivity in the generalized quantum master equation for a system coupled to multiple heat baths

J. Chem. Phys. 165, 074117 (2026)

Callie Wilson, Xiaohan Dan, Victor S. Batista, et al.

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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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