Wei Fang

Contact details:

Office: 301, KLB, University College London
Tel: +44 (0) 20 7679 7909 (Ext 379 09)
Mobile: +44 7463 209982
Email: wei.fang.13@ucl.ac.uk; weifang2321@gmail.com


Current research:

The quantum mechanical nature of the nuclei interesting and important (even at room temperature for some processes) when there are light mass atoms. With recent developments in theory and computational power, we are now able to study quantum effects in molecular simulations. My research focus on understanding the role nuclear quantum effects (NQEs) in various systems using the beautiful Feynman path integral theory.

Quantum fluctuations involving hydrogen bonds (HB) are crucial, for example, in biological processes such as DNA tautomerization and enzyme reactions. hydrogendated and deuterated chemicals can have different biochemical potencies, a fact that is now enthusiastically being exploited within the pharmaceutical industry through the development of deuterated drugs. We studied the quantum contributions to the binding strength of the most important HB system, the DNA base pairs. To do this, we performed extensive path integral molecular dynamics simulations combined with thermodynamic integration. Click here for a video of this work (click this if the other link is blocked).

Chemical reaction rate theory began with the development of transition state theory (TST) in the 1930s, and for a long time people have dressed up classical TST with quantum correction to describe reaction that are quantum mechanical in nature (i.e. proton transport in proteins). With the help of the Feynman path integral, a computationally feasible TST-like approach for calculating quantum reaction rates that accounts for quantum tunnelling and corner cutting effects have been developed recently. I’m actively working applying and testing this approach to interesting molecular systems which was challenging to study previously. I’ve developed a python wrapper that can calculate quantum reaction rates with on-the-fly density functional theory calculations for electronic structure. We’ve studies hydrogen diffusion and water diffusion on metal surfaces, and are studying many other reactions. Due to its good balance between accuracy and computational cost, it is very promising that this approach will be widely used beyond scientific research.



  • please see on my research gate profile or google scholar profile.
  • Submitted:
    • Fang, W.; Richardson, J.; Chen, J.; Li, X.-Z.; Michaelides, A., Simultaneous Deep Tunneling and Classical Hopping for Hydrogen Diffusion on Metals
    • Feng, Y.-X.; Chen, J.; Fang, W.; Wang, E.-G.; Michaelides, A.; Li, X.-Z., Hydrogenation Facilitates Proton Transfer Through Two-Dimensional Honeycomb Crystals
  • In preparation:
    • Hydrogen diffusion on Pd
    • Water diffusion on metal surfaces

Talks and presentations:

  • Nuclear quantum effects on the binding energy of DNA base pairs, PSI-K Conference, September 2015, San Sebastian, Spain
  • The Quantum Nature of DNA Base Pairs, TYC student day event, February 2017, Queen Mary University London, UK
  • Quantum Effects at the Atomic Level, Theoretical chemistry seminar, March 2017, ETH Zurich, Switzerland


Click here for my CV



Martin wins PhD prize!

Martin won the Marshall Stoneham prize for his PhD thesis on “Merging data-driven and computational methods to understand ice nucleation”. It is awarded by the Condensed Matter & Materials Physics Group (CMMP) for outstanding postgraduate research. Well done!


Fabian wins Best Poster prize at the MMM Hub conference!

The second annual Materials & Molecular Modelling (MMM) Hub Conference and User Meeting took place on 3-4 September. Many excellent talks demonstrated how the computational resources provided by the MMM Hub are used to tackle challenges in many areas of biological, chemical, and physical research. This was also illustrated by more than 50 posters, spanning […]


Science and sports in York

Last weekend, the ICE group gathered in York for the International Materials Simulation Workshop. Current and former members as well as collaborators talked about their recent projects and discussed how to tackle society’s big challenges, utilize advancements in methodology and make the most of fruitful collaborations. The meeting highlighted the diverse range of problems that […]


Triple Triathlon at Castle Howard in support of WaterAid

The ICE group will be participating in the Castle Triathlon series for the third year in a row. This time, three relays teams are going to compete at Castle Howard, near York, on 21 July. They will be swimming, cycling and running a combined distance of roughly 280 km! As part of the tradition, the […]


Open postdoc position (University of Manchester & ICE group)

A 2-year postdoc position is available in the Condensed Matter Physics group at the University of Manchester. The project will be carried out in collaboration with the ICE group and involves developing and applying theoretical models to understand the anomalous dielectric behaviour of water under confinement (Fumagalli et al. Science 360, 1339-1342, 2018). You can […]


Angelos sets world record at the London Marathon!

Angelos set a new world record for the “fastest marathon dressed as a scientist (male)” at this year’s London Marathon, finishing in 3:22:51. Congratulations! He also managed to raise more than £3000 in support of WaterAid, an international charity working to provide clean water and decent toilets to people all over the world. Many thanks […]


Welcome Julia!

The ICE group has a new member: Julia will be working on C-H activation at single-atom alloy catalysts. The project involves collaboration with Michail Stamatakis from UCL’s Department of Chemical Engineering. We hope you will have a pleasant and productive time in the ICE group!


Nature Reviews Chemistry on surface premelting of water ice published!

In a recently published Nature Reviews Chemistry article, titled “Surface premelting of water ice”, Ben Slater and Angelos review the current understanding of the quasi-liquid layer (QLL) that forms on the surface of ice. The review describes how advances in experimental and computational techniques furthered our understanding in the years since Faraday first postulated the […]


Angelos is trying to set a new world record!

Angelos will be running this year’s London Marathon with the aim of setting a new world record for the “fastest marathon dressed as a scientist (male)”. He is running in support of WaterAid, an international charity working to provide clean water and decent toilets to people all over the world. To find out more and […]


Patrick wins Best Poster prize at the TYC Student Day!

For his contribution “A Machine Learning Potential for Carbon”, Patrick was awarded a Best Poster prize at this year’s TYC Student Day! He was one of the four winners chosen from more than 30 poster presentations, which highlighted the excellent research conducted within the Thomas Young Centre. Patrick had also won the Best Poster prize […]


Group gatherings