Prof. Zhang’s primary research focuses on developing theoretical dynamics methods to study chemical reactions and related dynamics processes, in close interaction with experiment. The aims of our studies are to unveil the fundamental mechanisms of chemical reactions and to investigate chemical reactions of importance in combustion, atmospheric, and heterogeneous processes. We have played a pivotal role in developing quantum reactive scattering into its current stage where all dynamical information for most triatomic reactions and some simple tetraatomic reactions can be affordably calculated. For systems involving more than four atoms, we pursue dynamical results as accurate as possible by using reduced dimensionality approaches with the limit to the current computer power. We are also interested in constructing highly accurate potential energy surfaces for systems of chemical interesting on which accurate dynamics calculations can be carried out.
Outstanding Young Scholar Award, NSFC, China 2006
Collaboration Fund Award for Young Oversea Chinese Scholar, NSFC, China, 2003
National Science Award, AStar, Singapore, 2003
Young Scientist Award, Singapore National Academy of Science, 2000
Margaret and Herman Sokol Postdoctoral Fellowship Award, New York University, 1994
Dean’s Dissertation Fellowship, New York University, 09/93 – 06/94
Developmental Fellowship, New York University, 09/89 – 06/90
1. C. Xiao, X. Xu, S. Liu, T. Wang, W. Dong, T. Yang, Z. Sun, D. Dai, X. Xu, 张东辉*, X. Yang*, Experimental and Theoretical Differential Cross Sections for a Four-Atom Reaction: HD+OH→H2O+D, Science, 333, 440-442 (2011).
2. T. Wang, J. Chen, T. Yang, C. Xiao*, Z. Sun*, L. Huang, D. Dai, X. Yang*, 张东辉*, Dynamical Resonances Accessible Only by Reagent Vibrational Excitation in the F+HD→HF+D Reaction, Science, 342, 1499-1452 (2013).
3. T. Yang, J. Chen, L. Huang, T. Wang, C. Xiao*, Z. Sun*, D. Dai, X. Yang*, 张东辉*, Extremely short-lived reaction resonances in Cl+HD(v=1)→DCl+H due to chemical bond softening, Science, 347, 60-63 (2015).
4. Z. Zhang, T. Liu, B. Fu*, X. Yang, 张东辉*, First-Principles Quantum Dynamical Theory for the Dissociative Chemisorption of H2O on Rigid Cu(111), Nat. Commun., 7, 11953 (2016).
5. Z. Zhao, Z, Zhang, S. Liu*, 张东辉*, Dynamical Barrier and Isotope Effects in the Simplest Substitution Reaction via Walden Inversion Mechanism, Nat. Commun., 8, 14506 (2017).
6. D. Yuan, Y. Guan, W. Chen, H. Zhao, S. Yu, C. Luo, Y. Tan, T. Xie, X. Wang*, Z. Sun*, 张东辉*, X. Yang*, Observation of the geometric phase effect in the H+HD→H2+D reaction. Science, 362, 1289-1293 (2018).
7. D. Yuan, S. Yu, W. Chen, J. Sang, C. Luo, T. Wang, X. Xu, P. Casavecchia, X. Wang*, Z. Sun*, 张东辉*, X. Yang*, Direct observation of forward-scattering oscillations in the H+HD→H2+D reaction, Nature Chemistry, 10, 653-658 (2018).
8. X. Zhang, L. Li, J. Chen, S. Liu*, 张东辉*, Feshbach resonances in the F+H2O→HF+OH reaction, Nat. Commun., 11, 223 (2020).
9. Z. Chen, J. Chen, R. Chen, T. Xie, X. Wang, S. Liu*, G. Wu*, D. Dai, X. Yang*, 张东辉*, Reactivity oscillation in the heavy-light-heavy Cl+CH4 reaction, Proc. Nat. Acad. Sci. USA, 117, 9202-9207 (2020).
10.Y. Xie, H. Zhao, Y. Wang, Y. Huang, T. Wang, X. Xu, C. Xiao*, Z. Sun*, 张东辉*, X. Yang*, Quantum interference in H+HD→H2+D between direct abstraction and roaming insertion pathways, Science, 368, 767-771 (2020).
