| Spin-adapted open-shell time-dependent density functional theory. II. Theory and pilot application Z Li, W Liu, Y Zhang, B Suo The Journal of chemical physics 134 (13), 2011 | 100 | 2011 |
| Combining spin-adapted open-shell TD-DFT with spin–orbit coupling Z Li, B Suo, Y Zhang, Y Xiao, W Liu Molecular Physics 111 (24), 3741-3755, 2013 | 96 | 2013 |
| BDF: A relativistic electronic structure program package Y Zhang, B Suo, Z Wang, N Zhang, Z Li, Y Lei, W Zou, J Gao, D Peng, ... The Journal of Chemical Physics 152 (6), 2020 | 89 | 2020 |
| First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels Z Li, B Suo, W Liu The Journal of chemical physics 141 (24), 2014 | 78 | 2014 |
| Localization of molecular orbitals: from fragments to molecule Z Li, H Li, B Suo, W Liu Accounts of chemical research 47 (9), 2758-2767, 2014 | 42 | 2014 |
| Hole–particle correspondence in CI calculations Y Wang, G Zhai, B Suo, Z Gan, Z Wen Chemical physics letters 375 (1-2), 134-140, 2003 | 38 | 2003 |
| Performance of TD-DFT for excited states of open-shell transition metal compounds B Suo, K Shen, Z Li, W Liu The Journal of Physical Chemistry A 121 (20), 3929-3942, 2017 | 35 | 2017 |
| Unraveling the emission mechanism of radical-based organic light-emitting diodes C He, Z Li, Y Lei, W Zou, B Suo The Journal of Physical Chemistry Letters 10 (3), 574-580, 2019 | 34 | 2019 |
| Decoupling electrons and nuclei without the Born-Oppenheimer approximation: The electron-nucleus mean-field configuration-interaction method P Cassam-Chenaï, B Suo, W Liu Physical Review A 92 (1), 012502, 2015 | 27 | 2015 |
| Parallelization of MRCI based on hole‐particle symmetry B Suo, G Zhai, Y Wang, Z Wen, X Hu, L Li Journal of computational chemistry 26 (1), 88-96, 2005 | 27 | 2005 |
| Computational studies of electrochemical CO2 reduction on chalcogen doped Cu4 cluster QY Zhang, QF Zhao, XM Liang, XL Wang, FX Ma, BB Suo, WL Zou, ... International Journal of Hydrogen Energy 43 (21), 9935-9942, 2018 | 25 | 2018 |
| New schemes for internally contracted multi-reference configuration interaction Y Wang, H Han, Y Lei, B Suo, H Zhu, Q Song, Z Wen The Journal of Chemical Physics 141 (16), 2014 | 24 | 2014 |
| Doubly contracted CI method Y Wang, B Suo, G Zhai, Z Wen Chemical physics letters 389 (4-6), 315-320, 2004 | 24 | 2004 |
| Analytic energy gradients and Hessians of exact two-component relativistic methods: Efficient implementation and extensive applications W Zou, G Guo, B Suo, W Liu Journal of Chemical Theory and Computation 16 (3), 1541-1554, 2020 | 23 | 2020 |
| High-resolution electronic spectra of yttrium oxide (YO): The D2Σ+–X2Σ+ transition D Zhang, Q Zhang, B Zhu, J Gu, B Suo, Y Chen, D Zhao The Journal of chemical physics 146 (11), 2017 | 23 | 2017 |
| Mechanochromic luminescent materials with aggregation-induced emission: mechanism study and application for pressure measuring and mechanical printing P Shi, D Deng, C He, L Ji, Y Duan, T Han, B Suo, W Zou Dyes and Pigments 173, 107884, 2020 | 22 | 2020 |
| On the interconversion pathway of HBO↔ BOH Q Peng, Y Wang, B Suo, Q Shi, Z Wen The Journal of chemical physics 121 (2), 778-782, 2004 | 22 | 2004 |
| Localization of open-shell molecular orbitals via least change from fragments to molecule H Li, W Liu, B Suo The Journal of Chemical Physics 146 (10), 2017 | 20 | 2017 |
| iCAS: imposed automatic selection and localization of complete active spaces Y Lei, B Suo, W Liu Journal of Chemical Theory and Computation 17 (8), 4846-4859, 2021 | 19 | 2021 |
| First-principles predictions of potential hydrogen storage materials: Novel sandwich-type ethylene dimetallocene complexes Y Han, Y Meng, H Zhu, Z Jiang, Y Lei, B Suo, Y Lin, Z Wen international journal of hydrogen energy 39 (35), 20017-20023, 2014 | 19 | 2014 |
Wenli ZouNorthwest UniversityBestätigte E-Mail-Adresse bei nwu.edu.cn
