De-en Jiang

Professor of Chemical and Biomolecular Engineering
Professor of Chemistry

Research Focus

Our research focuses on computational chemical science and engineering, with a long-term goal to achieve predicting modeling and design of functional materials and molecules for a sustainable society.

Current Research Topics:

* Computational nanocatalysis: Nanoclusters, single atoms, oxides, perovskites, zeolites, 2D materials for chemical transformations

* Simulations of separation media and processes: membranes, sorbents, and composite systems for gas separations, carbon capture, and rare-earth separations

* First principles understanding of electrical energy storage and solid/liquid interfaces: batteries, anion storage, and supercapacitors

Selected Publications:

Liu, T.; Johnson, K. R.; Jansone-Popova, S.; Jiang, D.-e.* Advancing Rare-Earth Separation by Machine Learning. JACS Au 2022, 2, 1428-1434.

Sun, F.; Tang, Q.*; Jiang, D.-e.* Theoretical Advances in Understanding and Designing the Active Sites for Hydrogen Evolution Reaction. ACS Catalysis 2022, 12, 8404-8433

Wang, S.; Wu, Z.; Dai, S.; Jiang, D.-e.* Deep Learning Accelerated Determination of Hydride Locations in Metal Nanoclusters, Angew. Chem. Int. Ed., 2021, 60, 12289-12292.

Liu, K.*; Gao, X.-M.; Liu, T.; Hu, M.-L.*; Jiang, D.-e.* All-Carboxylate-Protected Superatomic Silver Nanocluster with an Unprecedented Rhombohedral Ag8 Core. J. Am. Chem. Soc., 2020, 142, 16905–16909.

Zhou, M.; Higaki, T.; Hu, G.; Sfeir, M. Y.; Chen, Y.; Jiang, D. E.*; Jin, R.* “Three-orders-of-magnitude variation of carrier lifetimes with crystal phase of gold nanoclusters”, Science, 2019, 364, 279-282.

Tang, Q.; Hu, G.; Fung, V.; Jiang, D. E.* “Insights into Interfaces, Stability, Electronic Properties, and Catalytic Activities of Atomically Precise Metal Nanoclusters from First Principles”, Acc. Chem. Res., 2018, 51, 2793–2802.

Tian, Z.; Mahurin, S. M.; Dai, S.*; Jiang, D. E.* “Ion-Gated Gas Separation through Porous Graphene”, Nano Lett., 2017, 17, 1802–180.

(See the most updated list at my Google Scholar page)