Office: 301, KLB, University College London
Tel: +44 (0) 20 7679 7909 (Ext 379 09)
Mobile: +44 7463 209982
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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.
- 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