Associate Professor Peng Bao  Email: baopeng_AT_iccas.ac.cn

Education and Employment: 　　　

1996: Tsinghua University, B.S. in Physics Chemistry and Instrumental Analysis, Minor in Applied Mathematics.

1999: Lanzhou University, M.S. in Organic Chemistry.

1998-1999: Beijing Medical University, Visiting Scholar, School of Pharmaceutical Science.

1999: Beijing Honghui Biology Pharmaceutical Co., Ltd, Engineer, Pharmaceutical Research Institute.

6/2007: Institute of Chemistry, Chinese Academy of Sciences, Ph.D. in Physics Chemistry (in theoretical and computational area), Advisor: Prof. Zhongheng Yu, State Key Laboratory for Structural Chemistry of Unstable & Stable Species.

7/2007-3/2010: Institute of Chemistry, Chinese Academy of Sciences, Assistant Professor/Associate Professor, State Key Laboratory for Structural Chemistry of Unstable & Stable Species.

3/2010-10/2012: University of Minnesota, Postdoctoral Associate, Advisor: Prof. Jiali Gao, Department of Chemistry.

2/2018-5/2019: Caltech, Visiting Associate (with Prof. Garnet Chan)

11/2012-Present: Institute of Chemistry, Chinese Academy of Sciences, Associate Professor, State Key Laboratory for Structural Chemistry of Unstable & Stable Species.

Research Interests: 

Development of quantum methodologies and programs:

 

Quantum dynamics

 

Tensor network

 

Lower scaling quantum chemistry method 

 

High performance computing

 

Time-independent excited state theory

 

Multistate density functional theory (MSDFT) 　　

Multistate density function tight binding (MSDFTB)

The restrictions of orbital interactions and geometry optimization (RGO)

Electron, Proton and excited state energy transfer

Intra- and inter-molecular interaction, electronic localization and aromaticity

Selected publications:

Bao, P.; Hettich, C. P.; Shi, Q.; Gao, J. Block-Localized Excitation for Excimer Complex and Diabatic Coupling J. Chem. Theory Comput. 2021, 17, 240-254

 

Sun, Q.; Zhang, X.; Banerjee, S.; Bao, P. et al. Recent developments in the PySCF program package J. Chem. Phys. 2020, 153, 124109

 

Chiang, Y.; Engin, S.; Bao, P.; Otto, F.; Kolorenc, P.; Votavová,  P.; Miteva, T.; Gao, J.; Sisourat, N. Molecular-bond breaking induced by interatomic decay processes Phys. Rev. A 2019, 100, 052701

 

Ren, H.; Provorse, M. R.; Bao, P.; Qu, Z.; Gao, J. Multistate Density Functional Theory for Effective Diabatic Electronic Coupling J. Phys. Chem. Lett. 2016, 7, 2286-2293.

 

Mo, Y.; Bao, P.; Gao, J. Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory Phys. Chem. Chem. Phys. 2011, 13, 6760-6775 (Perspective Article). 

Bao, P.; Yu, Z. H. New procedure to evaluate aromaticity at the density functional theory, Hartree–Fock, and post-self-consistent field levels J. Comput. Chem. 2011, 32, 248–259.

Bao, P.; Yu, Z. H. Restricted Geometry Optimization: a Different Way to Estimate Stabilization Energies for Aromatic Molecules of Various Types, J. Phys. Chem. A 2007, 111, 5304-5313.