Publications

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

Nitrate reduction to ammonia catalyzed by GaN/Si photoelectrodes with metal clusters
#439
2025

Nitrate reduction to ammonia catalyzed by GaN/Si photoelectrodes with metal clusters

Nat. Commun. 16, 3383

Wan Jae Dong, Jan Paul Menzel, Kejian Li, et al.

DetailsPDFSupp
Holographic Quantum Computing with Compact Quantum Computers
#438
2025

Holographic Quantum Computing with Compact Quantum Computers

US 2025/0078960

Ningyi Lyu, Victor S. Batista

DetailsPDF
Synergistic Metal-Support Interactions in Au/GaN Catalysts for Photoelectrochemical Nitrate Reduction to Ammonia
#437
2025

Synergistic Metal-Support Interactions in Au/GaN Catalysts for Photoelectrochemical Nitrate Reduction to Ammonia

Small, 2412089

Wan Jae Dong, Jan Paul Menzel, Zhengwei Ye, et al.

DetailsPDFSupp
Control of Reversible Oxidative Addition/Reductive Elimination of Surface-Attached Catalysts by External Electric Fields
#436
2025

Control of Reversible Oxidative Addition/Reductive Elimination of Surface-Attached Catalysts by External Electric Fields

J. Chem. Phys. Lett.

Zhuoran Long, H. Ray Kelly, Pablo E. Videla, et al.

DetailsPDFSupp
A Hybrid Transformer Architecture with a Quantized Self-Attention Mechanism Applied to Molecular Generation
#435
2025

A Hybrid Transformer Architecture with a Quantized Self-Attention Mechanism Applied to Molecular Generation

arXiv:2502.19214 [quant-ph]

Anthony M. Smaldone, Yu Shee, Gregory W. Kyro, et al.

DetailsPDFCode
A Computational Framework for Simulations of Dissipative Non-Adiabatic Dynamics on Hybrid Oscillator-Qubit Quantum Devices
#434
2025

A Computational Framework for Simulations of Dissipative Non-Adiabatic Dynamics on Hybrid Oscillator-Qubit Quantum Devices

arXiv:2502.17820 [quant-ph]

Nam P. Vu, Daniel Dong, Xiaohan Dan, et al.

DetailsPDF
Computational Chemistry in the Global South: A Latin American Perspective
#433
2025

Computational Chemistry in the Global South: A Latin American Perspective

J. Chem. Inf. Model., 65, 1677−1678

Sergio Pantano, Luciana Capece, Laura Gagliardi, et al.

DetailsPDF
Collective Intelligence of Specialized Language Models Guides Realization of de novo Chemical Synthesis
#432
2025

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

ChemRxiv dc28b

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

DetailsPDFSuppCode
EvolvedComplexity as a Total Synthesis Assessment Metric: Strychnine as a Case Study of Scoring Functions
#431
2025

EvolvedComplexity as a Total Synthesis Assessment Metric: Strychnine as a Case Study of Scoring Functions

ChemRxiv qr0hk

Abbigayle E. Cuomo, John-Paul Webster, H. Ray Kelly, et al.

DetailsPDFSupp
Solving Constrained Optimization Problems Using Hybrid Qubit-Qumode Quantum Devices
#430
2025

Solving Constrained Optimization Problems Using Hybrid Qubit-Qumode Quantum Devices

arXiv:2501.11735 [quant-ph]

Rishab Dutta, Brandon Allen, Nam P. Vu, et al.

DetailsPDFCode
Photocatalytic Conversion of Methane to Ethane and Propane Using Cobalt-Cluster-Activated GaN Nanowires
#429
2025

Photocatalytic Conversion of Methane to Ethane and Propane Using Cobalt-Cluster-Activated GaN Nanowires

Angew. Chem. Int. Ed., e202500158

Zhengwei Ye, Zhuoran Long, Bingxing Zhang, et al.

DetailsPDFSupp
Digital and Tunable Genetically Encoded Tension Sensors Based on Engineered Coiled-Coils
#428
2025

Digital and Tunable Genetically Encoded Tension Sensors Based on Engineered Coiled-Coils

Angew. Chem. Int. Ed., e202407359

Shuhong Liu, Jinchan Liu, Alexander Foote, et al.

DetailsPDFSupp
The Impact of Electric Fields on Processes at Electrode Interfaces
#427
2025

The Impact of Electric Fields on Processes at Electrode Interfaces

Chem. Rev. 125, 3, 1604–1628

Zhuoran Long, Jinhui Meng, Lydia R. Weddle, et al.

DetailsPDF
Characterizing conical intersections of nucleobases on quantum computers
#426
2025

Characterizing conical intersections of nucleobases on quantum computers

J. Chem. Theory Comput. 21, 3, 1213–1221

Yuchen Wang, Cameron Cianci, Irma Avdic, et al.

DetailsPDF
Simulating Non-Markovian Quantum Dynamics on NISQ Computers Using the Hierarchical Equations of Motion
#425
2025

Simulating Non-Markovian Quantum Dynamics on NISQ Computers Using the Hierarchical Equations of Motion

J. Chem. Theory Comput. 21, 4, 1530–1546

Xiaohan Dan, Eitan Geva, Victor S. Batista

DetailsPDFSuppCode
T-ALPHA: A Hierarchical Transformer-Based Deep Neural Network for Protein-Ligand Binding Affinity Prediction With Uncertainty-Aware Self-Learning for Protein-Specific Alignment
#424
2025

T-ALPHA: A Hierarchical Transformer-Based Deep Neural Network for Protein-Ligand Binding Affinity Prediction With Uncertainty-Aware Self-Learning for Protein-Specific Alignment

J. Chem. Inf. Model.

Gregory W. Kyro, Anthony M. Smaldone, Yu Shee, et al.

DetailsPDFSuppCode
Proposal for many-body quantum chaos detection
#423
2025

Proposal for many-body quantum chaos detection

Phys. Rev. Research 7, 013181

Adway Kumar Das, Cameron Cianci, Delmar G. A. Cabral, et al.

DetailsPDF
Hydrogen production via seawater splitting
#422
2024

Hydrogen production via seawater splitting

WO 2024/137614 A2

Ke Yang, Victor S. Batista, Wan Jae Dong, et al.

DetailsPDF
Photocatalytic co2 conversion via hydrogenation with co-catalyst-decorated nanostructures
#421
2024

Photocatalytic co2 conversion via hydrogenation with co-catalyst-decorated nanostructures

WO 2024/107298 A2

Ke Yang, Victor S. Batista, Zhengwei Ye, et al.

DetailsPDF
Kernel-elastic autoencoder
#420
2024

Kernel-elastic autoencoder

US 2024/0404651 A1

Haote Li, Yu Shee, Victor S. Batista

DetailsPDF