Chao Wu

Associate Professor
Electronic Structure Lab,                        
Center for Microscopic Theory and Simulation, 
Frontier Institute of Science and Technology,

Xi'an Jiaotong University (Qujiang Campus), 99 Yanxiang Rd,

Xi'an, 710054, China


2009 Ph.D. Physical Chemistry, Wayne State University, USA; with Vladimir Y. Chernyak 
2004 M.S. Applied Chemistry, Dalian University of Technology, China; with Zhiguang Liu
2001 B.S. Chemical Engineering, B.A. English, Dalian University of Technology

Work Experience 
2016- present Associate Professor, FIST, Xi’an Jiaotong University

2017-2018 Visiting Scholar, Iowa State University; with Mark S. Gordon

2012-2016   Research Scientist, Xi’an Jiaotong University
2009-2012   Postdoc, University of Notre Dame, USA; with William F. Schneider
2005-2008   Summer intern, Los Alamos National Lab., USA; with Sergei Tretiak

Research Interests: First-principles based multiscale modeling of
1. Lateral interactions and strain engineering for surface catalysis 
2. Stimuli-responsive materials for separation
3. Cheminformatics (finding reaction descriptors, digging data out of papers)


64 SCI papers (Mendeley, total cited 1240, H-index 20, Feb. 2020; Publon, total cited 1259 H-index 20, Oct. 2020)


Representative Publications

Utilize acid-base reversible interaction to regulate the pore properties of 2D separation materials

Utilizing SO2 as self-installing gate to regulate the separation properties of porous graphenes
 Li, Y.; Wu, C.*, Carbon, 2018, 134, 145-152.


Light-controllable CO2 capture materials

Intramolecular Hydrogen Bonds Enhance Disparity in Reactivity between Isomers of Photoswitchable Sorbents and CO2: A Computational Study.
ChemPhysChem, 2015, 16(9), 1926-1932

Tang, H.; Lu, D.*; Wu, C.*

Surface Heterogeneous Catalysis
Accurate coverage-dependence incorporated into first-principles kinetic models: Catalytic NO oxidation on Pt(111) 
Journal of Catalysis, 2012(286), 88-94 
Wu, C.; Schmidt, D. J.; Wolverton, C.; Schneider, W. F.


Exciton Scattering Approach Series
Exciton Scattering and Localization in Branched Dendrimeric Structures 
Nature Physics, 2, 631 (2006).
Wu, C.; Malinin, S.V.; Tretiak, S.; Chernyak, V.Y. 
Related News and Views Exciton dynamics: Simplifying organic complexity
Multiscale Modeling of Electronic Excitations in Branched Conjugated Molecules Using an Exciton Scattering Approach 
Physical Review Letters, 100, 057405 (2008).
Wu, C.; Malinin, S.V.; Tretiak, S.; Chernyak, V.Y.