​Molecular reaction dynamics, non-adiabatic dynamics

2013/09-2018/06: Ph.D. Physical Chemistry, Dalian Institute of Chemical Physics, China

2008/09-2013/07: B.S. Chemistry, Peking University, China

2022/01-present: Professor, Dalian Institute of Chemical Physics, CAS, China

2021/09-2022/01: Associate Professor, Dalian Institute of Chemical Physics, CAS, China

2018/08-2021/08: Postdoctoral Fellow, Johns Hopkins University, USA

1. Daofu Yuan, Yafu Guan (co-first author), Wentao Chen, Hailin Zhao, Shengrui Yu, Chang Luo, Yuxin Tan, Ting Xie, Xingan Wang, Zhigang Sun,

Donghui Zhang and Xueming Yang, Observation of the geometric phase effect in the H + HD → H2 + D reaction, Science, 2018, 362, 1289

2. Yafu Guan and David R. Yarkony, Accurate Neural Network Representation of the Ab Initio Determined Spin-Orbit Interaction in the Diabatic

Representation Including the Effects of Conical Intersections, Journal of Physical Chemistry Letters, 2020, 11, 1848

3. Yafu Guan, Hua Guo and David R. Yarkony, Extending the Representation of Multistate Coupled Potential Energy Surfaces to Include Properties

Operators Using Neural Networks: Application to the 1,2 1A States of Ammonia, Journal of Chemical Theory and Computation, 2020, 16, 302

4. Yafu Guan, ChangjianXie, Hua Guo and David R. Yarkony, Enabling A Unified Description of Both Internal Conversion and Intersystem Crossing

in Formaldehyde: A Global Coupled Quasi-Diabatic Hamiltonian for Its S0, S1 and T1 States, Journal of Chemical Theory and Computation, 2021, 17, 4157

5. Yafu Guan, Donghui Zhang, Hua Guo and David R. Yarkony, Representation of coupled adiabatic potential energy surfaces using

neural network based quasi-diabatic Hamiltonians: 1,2 2A′ states of LiFH, Physical Chemistry Chemical Physics, 2019, 21, 14205

6. Yafu Guan, Hua Guo and David R. Yarkony, Neural Network based quasi-diabatic Hamiltonians with symmetry adaptation and a correct

description of conical intersections, Journal of Chemical Physics, 2019, 150, 214101

7. Yafu Guan, ChangjianXie, Hua Guo and David R. Yarkony, Neural Network Based Quasi-diabatic Representation for S0 and S1 States of

Formaldehyde, Journal of Physical Chemistry A, 2020, 124, 10132

8. Yafu Guan, Bina Fu and Dong H. Zhang, Construction of diabatic energy surfaces for LiFH with artificial neural networks,

Journal of Chemical Physics, 2017, 147, 224307

9. Yafu Guan, Changjian Xie, David R. Yarkony and Hua Guo, High-fidelity first principles nonadiabaticity: diabatization,analytical

representation of global diabatic potential energy matrices, and quantum dynamics, Physical Chemistry Chemical Physics, 2021, 23, 24962

Within the accurate and complete diabatic framework, we propose to extend the study of non-adiabatic molecular reaction dynamics to a broader range of topics, which include the unimolecular photodissociation with high photoexcitation energies, the accurate study of intersystem crossing, and light-induced conical intersections. The above studies will be carried out with the combination of quantum dynamic simulations and quantum-state resolved experiments. By investigating the reaction mechanisms of important non-adiabatic elementary reactions, accurate theory for reaction dynamics can be developed, thus facilitating the development of the basic science of chemistry.