学术活动发布与订制系统

The quantum nature of nuclei plays an important role in materials and molecules containing light mass elements, such as water, which are crucial to life and technology. Recent years have seen significant developments on robust methods based on the Feynman path integral for simulating nuclear quantum effect (NQEs). This enabled qualitative understandings and at time quantitative assessments of NQEs in realistic systems, described with ab initio electronic structure. In the first topic I discuss the impact of NQEs on the structure and stability of H-bonded materials and compounds. The second topic focus on theoretical modelling of reaction rates that takes into account quantum tunnelling, which is crucial to a broad range of fields. Here I present examples of recent applications of a quantum transition-state-theory-like method, namely the instanton theory, in understanding hydrogen and water diffusion on surfaces.

报告人简介:

Wei’s research focuses on understanding the effects of the quantum mechanical nature of the nuclei (i.e. tunneling and zero point energy) at the atomic level using state-of-the-art computer simulations.

B.Sci — School of Physics, Peking University (China)

Ph.D — Department of Chemistry, London Centre for Nanotechnology and Thomas Young Centre, University College London (UK)

Current — Postdoc at laboratory of physical chemistry, ETH, Zurich (Switzerland)

Publications:

• Rossi, M.; Fang, W.; Michaelides, A., Stability of Complex Biomolecular Structures: Van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects. J. Phys. Chem. Lett. 2015, 6, 4233

• Ceriotti, M.; Fang, W.; Kusalik, P. G.; McKenzie, R. H.; Michaelides, A.; Morales, M. A.; Markland, T. E., Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges. Chem. Rev. 2016, 116, 7529

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

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

• Feng, Y.-X.; Chen, J.; Fang, W.; Wang, E.-G.; Michaelides, A.; Li, X.-Z., Hydrogenation Facilitates Proton Transfer Through Two-Dimensional Honeycomb Crystals, J. Phys. Chem. Lett. 2017, 8, 6009