Welcome to THE Computational Materials Chemistry Laboratory

Led by Prof. De-en Jiang @ UCR Since 1 July 2014


Our research focuses on computational materials chemistry and nanoscience, with a long-term goal to achieve knowledge-based design of functional materials for a sustainable society.

PI: De-en Jiang

Associate Professor

(with tenure)

Tel: (951) 827-4430

djiang at ucr.edu

  1. Headline:

  2. 3/19/2018: Our paper on “Understanding Methanol Coupling on SrTiO3 from First Principles” was accepted in J. Phys. Chem. C. Congrats, Runhong! (doi)

  3. 3/18/2018: Our paper on “Stronger-than-Pt hydrogen adsorption in a Au22 nanocluster for hydrogen evolution reaction” was accepted in J. Mater. Chem. A. Congrats, Panpan! (doi)

Materials for gas separation

  1. Important for chemical industry

  2. Sorbents and membranes are most commonly used

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

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

Current Research Topics:

  1. Nanocatalysis: Nanoclusters, oxides, 2D materials, MXenes

  2. Porous and liquid materials for gas separation

  3. Electrical energy storage and solid/liquid interfaces

  4. Uranium speciation and extraction

Important challenges in nanocatalysis

  1. Convert abundant small molecules to fuels and value-added chemicals

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

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

Moore’s Law Meets Materials Chemistry via Quantum Mechanics and Classical Mechanics. We aim to address the following materials chemistry challenges with computational tools.

Uranium extraction chemistry

  1. Sea has almost unlimited supply of U despite its low concentration.

  2. Fiber sorbent with task-specific groups can fish out U from the sea

  3. We use MD simulations at QM, MM, and QM/MM levels to study the complexation chemistry under the high salinity condition of seawater.

Electric energy storage

  1. Broad applications in transportation, electronics, and robotics

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

  3. We use joint DFT to study the charging behaviors of different materials including advanced carbons

Advanced membranes

CO2 reduction on a Cu cluster

CH4 activation on perovskites


Charge storage in H2SO4

Ligand displacement mechanism in salt solution

Group members