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 |
0.576 |
|
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 |
0.607 |
|
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 |
0.648 |
|
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 |
0.609 |
|
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 |
0.612 |
|
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 |
0.59 |
|
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 |
0.685 |
|
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 |
0.626 |
|
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 |
0.307 |
|
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 |
|
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