Faculty Profiles
Wanlu Li
Assistant Professor, NanoEngineering
Computational and Theoretical Chemistry, Electronic Structure, Chemical Bonding, Computational Catalysis, Molecular Dynamics, Interface Reactions, Machine Learning
The Li research group develops and leverages quantum mechanical methods, molecular dynamics and machine learning to design efficient catalysts and materials for sustainable energy applications. There are subareas of interest in her group: 1) Advancing computational modeling and design for catalysts under realistic conditions, 2) Electronic structure, spectroscopy, and chemical bonding of size-selected Metal (3d/4f/5f) nanoclusters and nanoalloys, and 3) Machine learning of atomic potential for the study of descriptors for materials and catalyst design.
Capsule Bio:
Dr. Wanlu Li is an Assistant Professor of Nano and Chemical Engineering and an affiliate faculty member of Materials Science and Engineering at UC San Diego. Her research is interdisciplinary combining chemical engineering, chemistry, and physics. Her group focuses on computational modeling that can be applied to molecular clusters, materials and catalyst realms. Dr. Li earned her Ph.D. in Chemistry from Tsinghua University in 2019, where she conducted groundbreaking work on heavy-element molecules and metal-doped boron clusters, introducing the concept of boron-derived materials reminiscent of renowned carbon materials. Following her doctoral studies, Dr. Li continued her academic journey as a postdoctoral researcher at Lawrence Berkeley National Laboratory and UC Berkeley. During this time, she devoted her efforts to method development and theoretical investigations across a diverse range of catalysts, including supramolecular capsules, nitrogenase, and interface reactions. She made significant contributions by developing pseudopotentials and basis sets, enhancing the accuracy of density functional calculations. Dr. Li was honored with the American Chemical Society Physical Chemistry Young Investigator Award in 2021 and the Faculty Fellowship Award by Israel in 2023.
Beyond her impressive research achievements, Dr. Li is deeply committed to mentoring graduate and undergraduate students, guiding them toward academic excellence and nurturing their potential to become accomplished engineers and scientists. She also envisions a future where underrepresented groups from the UC San Diego community actively participate in and benefit from her efforts to advance scientific knowledge and innovation.
Selected Publications:
