Mr. Lei Shi is an accomplished theoretical chemist whose work centers on quantum dynamics, molecular simulations, and the development of advanced computational frameworks for understanding fundamental processes in molecular physics. His research spans high-dimensional quantum simulations, atom surface scattering, hydrogen-bond dynamics in water clusters, and electron cation interactions relevant to cold plasma environments. He has contributed significantly to pushing the limits of realistic quantum simulations, notably achieving a landmark full-dimensional quantum dynamics study using an ab initio neural-network potential energy surface, enabling direct comparison with cutting-edge experimental data. His work integrates time-dependent quantum mechanical methods, machine-learning potential energy surfaces, and tensor decomposition techniques to explore complex dynamical behavior with exceptional accuracy. He has collaborated widely with leading groups in quantum dynamics, contributing to the refinement of potential energy surfaces, the implementation of multilayer multiconfiguration approaches, and the interpretation of spectroscopic signatures in molecular clusters. His publications highlight advances in canonical polyadic finite-basis representation, quantum and classical scattering dynamics, and quantum mechanical transport properties, earning recognition such as editor selections and journal cover features. His professional experience includes conducting and guiding computational research, mentoring doctoral researchers, and contributing to the molecular simulation community through active collaboration networks. Through his combined expertise in quantum theory, numerical modeling, and interdisciplinary scientific exchange, he has established himself as a rising scientist contributing impactful insights into molecular motion, energy transfer, and the quantum nature of matter.

Profiles: Orcid | Google Scholar

Featured Publications

Shi, L., Schröder, M., Meyer, H.-D., Peláez, D., Wodtke, A. M., Golibrzuch, K., Schönemann, A.-M., Kandratsenka, A., & Gatti, F. (2025). Full quantum dynamics study for H atom scattering from graphene. The Journal of Physical Chemistry A.

Bindech, O., Gatti, F., Mandal, S., Marquardt, R., Shi, L., & Tremblay, J. C. (2024). The mean square displacement of a ballistic quantum particle. Molecular Physics.

Shi, L., Schröder, M., Meyer, H.-D., Peláez, D., Wodtke, A. M., Golibrzuch, K., Schönemann, A.-M., Kandratsenka, A., & Gatti, F. (2024). Erratum: “Quantum and classical molecular dynamics for H atom scattering from graphene” [J. Chem. Phys. 159, 194102 (2023)]. The Journal of Chemical Physics.

Shi, L., Schröder, M., Meyer, H.-D., Peláez, D., Wodtke, A. M., Golibrzuch, K., Schönemann, A.-M., Kandratsenka, A., & Gatti, F. (2023). Quantum and classical molecular dynamics for H atom scattering from graphene. The Journal of Chemical Physics, 159, 194102.

Nadoveza, N., Panadés-Barrueta, R. L., Shi, L., Gatti, F., & Peláez, D. (2023). Analytical high-dimensional operators in canonical polyadic finite basis representation (CP-FBR). The Journal of Chemical Physics, 158, (publication date: 2023-03-21).