☰

Peng Bao - Publications

Affiliations: 
Institute of Chemistry,Chinese Academy of Sciences 
Area:
Theoretical and computational chemistry
Tree Info Similar researchers PubMed Report error

13 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Zhao R, Grofe A, Wang Z, Bao P, Chen X, Liu W, Gao J. Dynamic-then-Static Approach for Core Excitations of Open-Shell Molecules. The Journal of Physical Chemistry Letters. 7409-7417. PMID 34328742 DOI: 10.1021/acs.jpclett.1c02039  0.574
2020 Bao P, Hettich CP, Shi Q, Gao J. Block-Localized Excitation for Excimer Complex and Diabatic Coupling. Journal of Chemical Theory and Computation. PMID 33370101 DOI: 10.1021/acs.jctc.0c01015  0.605
2020 Grofe A, Zhao R, Wildman A, Stetina TF, Li X, Bao P, Gao J. Generalization of Block-Localized Wave Function for Constrained Optimization of Excited Determinants. Journal of Chemical Theory and Computation. PMID 33356213 DOI: 10.1021/acs.jctc.0c01049  0.647
2016 Gao J, Grofe A, Ren H, Bao P. Beyond Kohn-Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory. The Journal of Physical Chemistry Letters. 7: 5143-5149. PMID 27973892 DOI: 10.1021/Acs.Jpclett.6B02455  0.608
2016 Ren H, Provorse MR, Bao P, Qu Z, Gao J. Multistate Density Functional Theory for Effective Diabatic Electronic Coupling. The Journal of Physical Chemistry Letters. PMID 27248004 DOI: 10.1021/Acs.Jpclett.6B00915  0.61
2011 Zhang P, Bao P, Gao J. Dipole preserving and polarization consistent charges. Journal of Computational Chemistry. 32: 2127-39. PMID 21541954 DOI: 10.1002/Jcc.21795  0.588
2011 Mo Y, Bao P, Gao J. Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory. Physical Chemistry Chemical Physics : Pccp. 13: 6760-75. PMID 21369567 DOI: 10.1039/C0Cp02206C  0.684
2011 Bao P, Yu ZH. 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. PMID 20645301 DOI: 10.1002/jcc.21614  0.68
2010 Cembran A, Bao P, Wang Y, Song L, Truhlar DG, Gao J. On the Interfragment Exchange in the X-Pol Method. Journal of Chemical Theory and Computation. 6: 2469-2476. PMID 20730021 DOI: 10.1021/Ct100268P  0.624
2007 Bao P, Yu ZH. 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. PMID 17530744 DOI: 10.1021/jp067440i  0.667
2007 Ma Y, Bao P, Yu Z. Substituent Effect onN-Benzylideneanilines by DFT Energy Partition Chinese Journal of Chemistry. 25: 300-306. DOI: 10.1002/CJOC.200790059  0.308
2006 Bao P, Yu ZH. Theoretical studies on the role of pi-electron delocalization in determining the conformation of N-benzylideneaniline with three types of LMO basis sets. Journal of Computational Chemistry. 27: 809-24. PMID 16541429 DOI: 10.1002/jcc.20390  0.666
2005 Liu X, Bao P, Ma Y, Yu Z. The difference in the degree of localization between the LFMO and NBO basis sets, and its effects on the energy partitions Journal of Molecular Structure: Theochem. 729: 185-191. DOI: 10.1016/J.THEOCHEM.2005.04.010  0.355
Show low-probability matches.