72 citations · 188 across the 9 of their papers we have counts for
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physics.chem-ph2026
A Unified Generative Framework for Scalable Chemical Reaction Network Exploration
Zechang Sun, Chenxi Hu, Kailai Lin +6
Chemical reaction networks (CRNs) are crucial for understanding reaction mechanisms and guiding chemical synthesis, yet the computational exploration remains limited by the combina…
physics.chem-ph2025
Quantum Many-Body Simulations of Catalytic Metal Surfaces
Changsu Cao, Hung Q. Pham, Zhen Guo +5
Quantum simulations of metal surfaces are critical for catalytic innovation. Yet existing methods face a cost-accuracy dilemma: density functional theory is efficient but system-de…
physics.chem-ph2025★ 7 cited
ByteQC: GPU-Accelerated Quantum Chemistry Package for Large-Scale Systems
Zhen Guo, Zigeng Huang, Qiaorui Chen +7
Applying quantum chemistry algorithms to large-scale systems requires substantial computational resources scaled with the system size and the desired accuracy. To address this, Byt…