Igor Ying Zhang

Education & Experiences

1. B. Sc. degree in Chemistry in 2003, Xiamen University

2. M. Sc. degree in Physical Chemistry in 2008, Xiamen University

3. Ph. D. in Physical Chemistry in 2010, Xiamen University

4. Ph. D. Candidate in Theoretical Chemistry from 2008, KTH, Sweden

Research Interests                                                   

1. Density functional theory and its applications

2. Development of Rust-based Electronic Structure Tool (REST)

Selective Publications 

1. 1.Igor Ying Zhang, and Xin Xu*, Gas-Phase Thermodynamics as a Validation of Computational Catalysis on Surfaces: A Case Study of Fischer-Tropsch Synthesis, ChemPhysChem. 13 (2012), 1486-1494 (Very Important Paper)

2. 2.Igor Ying Zhang, Xin Xu*, Yousung Jung*, and William A. Goddard III*, A fast doubly hybrid density functional method close to chemical accuracy using a local opposite spin ansatz, Proc. Natl. Acad. Sci. USA, 108(2011), 19896–19900

3. 3.Igor Ying Zhang, Jianming Wu, Yi Luo, Xin Xu*, Accurate Bond Dissociation Enthalpies by Using Doubly Hybrid XYG3 Functional, J. Comput. Chem., 32 (2011), 1824–1838

4. 4.Igor Ying Zhang, Xin Xu*, Doubly hybrid density functional for accurate description of thermochemistry, thermochemical kinetics and nonbonded interactions, International Reviews in Physical Chemistry, 30(2011), 115-160

5. 5.Jianming Wu, Igor Ying Zhang and Xin Xu* The X1s Method for Accurate Bond Dissociation Energies, ChemPhysChem, 11(2010), 2561-2567

6. 6. Zhang, Igor Ying, Luo, Yi*, Xu, Xin*, Basis set dependence of the doubly hybrid XYG3 functional, J. Chem. Phys., 133(10)(2010), 104105 

7. 7.Igor Ying Zhang, Yi Luo* and Xin Xu*, XYG3s: Speedup of the XYG3 fifth-rung density functional with scaling-all-correlation method, J. Chem. Phys., 132(2010), 194105

8. 8.Igor Ying Zhang, Jianming Wu and Xin Xu* Extending the reliability and applicability of B3LYP, Chem. Commun., 46(2010), 3057. (Feature Article)

9. 9.Igor Ying Zhang, Jianming Wu, Yi Luo and Xin Xu* Trends in R-X Bond Dissociation Energies (R• ) Me, Et, i-Pr, t-Bu, X• ) H, Me, Cl, OH), J. Chem. Theory Comput., 6(5) (2010), 1447-1454.

10. 10.Ying Zhang, Xin Xu*, and William A. Goddard III* ‘Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics’， Proc. Natl. Acad. Sci. USA, 106(2009) 4963-4968.

11. 11.Ying Zhang, Xin Xu*, Yijing Yan, ‘Systematic Investigation on the Geometric Dependence of the Calculated Nuclear Magnetic Shielding Constants’ J. Comput. Chem. 29(11)(2008) 1798-1807.

12. 12.Anan Wu, Ying Zhang, Xin Xu*, Yijing Yan, ‘Systematic Studies on the Computation of Nuclear Magnetic Resonance Shielding Constants and Chemical Shifts: The Density Functional Models’, J. Comput. Chem. 28(2007)2431-2442.

13. 13.Ying Zhang, Anan Wu, Xin Xu*, Yijing Yan, ‘Geometric dependence of the B3LYP predicted magnetic shieldings and chemical shifts’, J. Phys. Chem. A, 111(38)(2007)9431-9437 (invited contribution).

14. 14.Ying Zhang, Anan Wu, Xin Xu*, Yijing Yan OPBE: A promising density functional for the