Cheng Fan

6PUBLICATIONS

17CO-AUTHORS

Computational chemistryTransition metal chemistryModelling and simulationProcess control and simulationMolecular imaging (incl. electron microscopy and neutron diffraction)

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Publications (6)

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|Jun 25, 2026

GPU Accelerated Minimal Auxiliary Basis Approach TDDFT for Large Organic Molecules.

|Jan 30, 2026

Analytical Excited-State Gradients and Derivative Couplings in TDDFT with Minimal Auxiliary Basis Set Approximation and GPU Acceleration.

Zhichen Pu, Xiaojie Wu, Yuanheng Wang

|Dec 04, 2025

Catalytic Hydrogenation Dominated by Concerted Hydrogen Tunneling at Room Temperature.

Qingyuan Wu, Pengxin Liu, Xia-Guang Zhang

|Jul 30, 2025

Performing Path Integral Molecular Dynamics Using an Artificial Intelligence-Enhanced Molecular Simulation Framework.

Cheng Fan, Maodong Li, Sihao Yuan

|Feb 27, 2025

Multiscale Force Field Model Based on a Graph Neural Network for Complex Chemical Systems.

Zhaoxin Xie, Yanheng Li, Yijie Xia

|Feb 12, 2025

Effective Nucleation Size for Ice Crystallization.

Maodong Li, Yupeng Huang, Yijie Xia

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Frequent Collaborators

Yi Qin Gao

Yi Isaac Yang

Maodong Li

Yijie Xia

Dechin Chen

Zhaoxin Xie

Sihao Yuan

Qiming Sun

Yupeng Huang

Jun Zhang

Frequent Collaborators

Yi Qin Gao

Yi Isaac Yang

Maodong Li

Yijie Xia