Research Interests

My research focuses on understanding the effects of the quantum mechanical nature of the nuclei (i.e. tunneling and zero-point energy effects) at the atomic level using state-of-the-art computer simulations. Nuclear quantum effects impact the stability of substances (e.g. ice) and can dominate chemical reaction mechanisms and rates. In specific:

• Ab initio path-integral molecular dynamics (PIMD) simulation of hydrogen-bonded systems.

• Development and application of quantum thermal & microcanonical reaction rate theories based on instanton theory.

• Understanding the importance of heavy atom tunnelling in non-adiabatic electron transfer reactions and spin transition reactions.

• Application of Machine learning approaches to molecular simulations.

Biography

• 2009.09-2013.07         B.Sci, School of Physics, Peking University, China

• 2013.09-2017.12         Ph.D, Department of Chemistry, University College London, UK

• 2018.04-2020.12         Postdoc, Laboratory of Physical Chemistry, ETH Zürich, Switzerland

• 2021.03-2022.06         Visiting Researcher, Dalian Institute of Chemical Physics, Chinese Academy of Science, China

• 2022.7-                        Youth Researcher, Department of Chemistry, Fudan University, China

Key Publications

• Fang, W.*; Zhu, Y.-C.; Cheng, Y.; Hao, Y.-P.; Richardson, J. O.*, Robust Gaussian Process Regression method for efficient tunneling pathway optimization: application to surface processes, J. Chem. Theory Comput. 2024, 20，3766

• Fang, W.; Heller, E. R.; Richardson, J. O.*, Competing quantum effects in heavy-atom tunnelling through conical intersections, Chem. Sci. 2023, 14, 10777

• Zhou, Y.-Y.; Fang, W.; Wang, L.-N.; Zeng, X.-Q.*; Zhang, D.-H.*; Zhou, M.-F.*, Quantum Tunneling in Peroxide O–O Bond Breaking Reaction, J. Am. Chem. Soc. 2023, 145, 8817

• Fang, W.; Winter, P.; Richardson, J. O.*, Microcanonical Tunneling Rates from Density-of-States Instanton Theory, J. Chem. Theory Comput. 2021, 17, 40

• Fang, W.; Chen, J.; Pedevilla, P.; Li, X.-Z.*; Richardson, J. O.*; Michaelides, A.*, Origins of fast diffusion of water dimers on surfaces, Nat. Commun. 2020, 11, 1689

• Fang, W.; Richardson, J. O.*; Chen, J.; Li, X.-Z.*; Michaelides, A.*, Simultaneous Deep Tunneling and Classical Hopping for Hydrogen Diffusion on Metals. Phys. Rev. Lett. 2017, 119, 126001

• Fang, W.; Chen, J.; Rossi, M.; Feng, Y.-X.; Li, X.-Z.*; Michaelides, A.*, Inverse Temperature Dependence of Nuclear Quantum Effects in DNA Base Pairs. J. Phys. Chem. Lett. 2016, 7, 2125