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, Changjian Xie, 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

Yafu Guan, Changjian Xie, David R. Yarkony* and Hua Guo*, High-fidelity first principles nonadiabaticity: diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics, Physical Chemistry Chemical Physics, 2021, 23, 24962