LED BY PROF. DE-EN JIANG @ Vanderbilt ChBE since July 1, 2022


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


3/7/23: Congrats to Hyuna for successfully defending her dissertation. Great work, Dr. Kwon!

PI: De-en Jiang

Professor of Chemical and Biomolecular Engineering

Tel: (615) 343-3531

de-en.jiang at vanderbilt.edu

Current Research Topics:

Computational nanocatalysis: Nanoclusters, single atoms, oxides, perovskites, zeolites, 2D materials

Simulations of molecular and ionic separations via membranes, sorbents,  composite systems, and ionic liquids for carbon capture and rare-earth separations

First principles understanding of electrical energy storage and solid/liquid interfaces

Important challenges in nanocatalysis

Convert abundant small molecules to fuels and value-added chemicals

We use electronic structure methods such as DFT coupled with transition-state search to understand and predict catalytic pathways

Catalysts of special interest include gold nanoclusters, 2D materials, transition-metal oxides, and bimetallic materials

CO2 reduction on a Cu cluster

Deep learning of hydride locations

Materials for gas separation

Important for chemical industry

Sorbents and membranes are most commonly used

We study local interaction of gas and separation media with quantum chemistry

We model solubility and diffusivity with molecular simulations including Monte Carlo and molecular dynamics

Advanced membranes

Ligand design and molecular simulations for rare-earth separations

Important for critical materials needs

Coordination chemistry, solvation, and interfacial phenomena

Data-driven predictive modeling of distribution ratios and separation factors via machine learning

Electric energy storage

Broad applications in transportation, electronics, and robotics

We work on supercapacitors, including double-layer and pseudo capacitors

We use joint DFT to study the charging behaviors of different materials including advanced carbons and MXenes