June 12, Tuesday

8:50 - 9:00
Opening Remarks
John Zenghui Zhang, New York University / NYU Shanghai
Donald J. Kouri, University of Houston
Guowei Wei, Michigan State University


Session Chair: John Zenghui Zhang, New York University / NYU Shanghai

9:00 - 9:25
Quantum Dynamics Studies of Polyatomic Reactions

Donghui Zhang, Dalian Institute of Chemical Physics, Chinese Academy of Sciences

9:25 - 9:50
A Novel Quantum Dynamics Method for Vibrational Spectroscopy

Jian Liu, Peking University

9:50 - 10:15
Recent Development of Fragment-based Quantum Chemistry Methods for Complex Systems

Xiao He, East China Normal University


10:15 - 10:35
Tea Break & Group Photo Session


Session Chair: Chin-Hui Yu, NTHU

10:35 - 11:00
On the Mode Specificity of Chemical Reactions
Hua Guo, University of New Mexico

11:00 - 11:25
Novel Reaction Mechanisms of the Bimolecular Nucleophilic Substitution (SN2) Reaction
Dunyou Wang, Shandong Normal Univeristy

11:25 - 11:50
Smoothing Out Non-adiabatic Dynamics: Dynamically Weighted Multiconfigurational Self-Consistent Field
William Glover, NYU Shanghai


11:50 - 12:00
Group Photo

12:00 - 14:00


Session Chair: Guowei Wei, Michigan State University

14:00 - 14:25
Tensor Networks, Shannon Entropy and Fragment Based Electronic Structure and Dynamics: Three Puzzles in the Exponential Scaling Complexity of Quantum Dynamics
Srinivasan S. Iyengar, Indiana University Bloomington

14:25 - 14:50
Multidimensional Supersymmetric Quantum Mechanics for Accurate Excited State Energies and Wave Functions
Chia-Chun Chou, NTHU

14:50 - 15:15
State-To-State Reactive Scattering Theory by Quantum Wave Packet Methods
Zhigang Sun, Dalian Institute of Chemical Physics, Chinese Academy of Sciences

15:15 - 15:40
Hydrolysis of Biological Molecules with Explicit Water Molecules in QM/MM MD Simulations
Chin-Hui Yu, NTHU


15:40 - 15:55
Tea Break


Session Chair: Srinivasan S. Iyengar, Indiana University Bloomington

15:55 - 16:20
Born-Oppenheimer ab initio QM/MM Molecular Dynamics Simulations of Enzyme Reactions
Yingkai Zhang, New York University

16:20 - 16:45
Automatic Lead Optimization for Drug Discovery
Changge Ji, East China Normal University

16:45 - 17:10
Integrating Algebraic Topology and Machine Learning for Drug Design and Discovery
Guowei Wei, Michigan State University

17:10 - 17:35
Accurate Methods for Biomolecular Interaction Free Energies
John Zenghui Zhang, New York University / NYU Shanghai

17:35 - 18:00
Applying RPMD to Investigate Chemical Reactions
Yongle Li, Shanghai University