Chao Wu

Associate Professor
Electronic Structure Lab,                        
Center of 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

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)


39 SCI papers (Google Scholar, total cited 753, H-index 16, Nov. 2017; Research ID, total cited 622 H-index 14, Nov. 2017)


Representative Publications

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.