Publications

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

Hydrogen Transfer to Internal Alkynes Using Secondary Amines on Carbon-Supported Noble Metals
#481
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
#480
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
#479
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
#478
2026

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

ACS Appl. Energy Mater. 2026

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
#477
2026

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

J. Chem. Educ. 2026

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
#476
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
#475
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
#474
2026

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

Inorg. Chem.

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

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Advancing Reproducibility and Open Data in Theoretical and Computational Chemistry
#473
2026

Advancing Reproducibility and Open Data in Theoretical and Computational Chemistry

J. Chem. Theory Comput.

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
#472
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
#471
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
#470
2026

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

J. Phys. Chem. Lett.

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

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Solvent-free photocatalytic propane oxidation to acetone with heterogenized decatungstate
#469
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
#468
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
#467
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
#466
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
#465
2026

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

J. Chem. Theory Comput., 22, 2059-2073

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

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QFlux. Part VI - The Generalized Quantum Master Equation
#464
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
#463
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
#462
2026

QFlux. Part IV - Dilation Method for Open Quantum Systems

ChemRxiv

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

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