Peng Bao

Affiliations: 
Institute of Chemistry,Chinese Academy of Sciences 
Area:
Theoretical and computational chemistry
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"Peng Bao"
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Publications

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Zhao R, Grofe A, Wang Z, et al. (2021) Dynamic-then-Static Approach for Core Excitations of Open-Shell Molecules. The Journal of Physical Chemistry Letters. 7409-7417
Bao P, Hettich CP, Shi Q, et al. (2020) Block-Localized Excitation for Excimer Complex and Diabatic Coupling. Journal of Chemical Theory and Computation
Grofe A, Zhao R, Wildman A, et al. (2020) Generalization of Block-Localized Wave Function for Constrained Optimization of Excited Determinants. Journal of Chemical Theory and Computation
Gao J, Grofe A, Ren H, et al. (2016) Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory. The Journal of Physical Chemistry Letters. 7: 5143-5149
Ren H, Provorse MR, Bao P, et al. (2016) Multistate Density Functional Theory for Effective Diabatic Electronic Coupling. The Journal of Physical Chemistry Letters
Zhang P, Bao P, Gao J. (2011) Dipole preserving and polarization consistent charges. Journal of Computational Chemistry. 32: 2127-39
Mo Y, Bao P, Gao J. (2011) Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory. Physical Chemistry Chemical Physics : Pccp. 13: 6760-75
Bao P, Yu ZH. (2011) New procedure to evaluate aromaticity at the density functional theory, Hartree-Fock, and post-self-consistent field levels. Journal of Computational Chemistry. 32: 248-59
Cembran A, Bao P, Wang Y, et al. (2010) On the Interfragment Exchange in the X-Pol Method. Journal of Chemical Theory and Computation. 6: 2469-2476
Bao P, Yu ZH. (2007) Restricted geometry optimization: a different way to estimate stabilization energies for aromatic molecules of various types. The Journal of Physical Chemistry. A. 111: 5304-13
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