2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2000-1991 |
209. Galbraith, J.*; Shaik, S.; Danovich, D.; Braïda, B.; Wu, W.; Hiberty, P.; Cooper, D.; Karadakov, P.; Dunning Jr. T., Valence Bond and Molecular Orbital: Two Powerful Theories that Nicely Complement One Another, J. Chem. Educ. 2021, 98, 12, 3617–3620. 208. Zheng, P.; Zubatyuk, R.; Wu, W.; Isayev, O .*; Dral, P.*, Artificial Intelligence-Enhanced Quantum Chemical Method with Broad Applicability, Nat. Commu., 2021, 12, 7022. 207. Chen, Z.*; Song, J.; Chen, X.; Zhou, C.; Wu, W.*, N-Body Reduced Density Matrix-Based Valence Bond Theory and Its Applications in Diabatic Electronic-Structure Computations, Acc. Chem. Res. 2021, 54, 20, 3895–3905. 206. Ren, M.; Zhang, L.; Jiao, Y.; Chen, Z.*; Wu, W., Extended Mulliken–Hush Method with Applications to the Theoretical Study of Electron Transfer, J. Chem. Theory Comput. 2021, 17, 11, 6861–6875. 205. Tang, Z.; Song, Y.; Zhang, S.; Wang, W.; Xu, Y.; Wu, D.; Wu, W.*; Su, P.*, XEDA, a Fast and Multipurpose Energy Decomposition Analysis Program, J. Comput. Chem. 2021, 42, 2341–2351. 204. Xu, Y.; Friedman, R.;* Wu, W.; Su, P.,* Understanding Intermolecular Interactions by Using Density Functional Based Tight Binding Methods, J. Chem Phys., 2021, 154, 194106. 203. Ying, F.; Ji, C.; Su, P.; Wu, W.,* λ-DFCAS: A Hybrid Density Functional Complete Active Space Self Consistent Field Method, Chem. J. Chin. Univ., 2021, 42, 1-9. 202. Wu, W.,* Zheng, P., Progress in ab initio Valence Bond Theory, J. Xiamen Univ. Nat. Sci., 2021, 60, 160-168. 201. Zhang, Y.; Lasorne, B.;* Su, P.;* Wu, W., Diabatization around Conical Intersections by a New Phase-corrected Valence-bond-based Compression Approach, J. Phys. Chem. Lett., 2021, 12, 1885-1892. 200. Zheng, P.; Ji, C.; Ying, F.; Su, P.;* Wu, W.,* A Valence Bond-Based Multiconfigurational Density Functional Theory: The λ-DFVB Method Revisited, Molecules, 2021, 26, 521. 199. Thomas, A.; Ji, C.; Siddlingeshwar, B.;* Manohar, P. U.; Ying, Y.; Wu, W.,* Revealing The Biradicaloid Nature Inherited In Derivatives Of Thieno[3,4 -c][1,2,5]thiadiazole: A Computational Study, Phys. Chem. Chem. Phys., 2021, 23, 1050-1061. 198. Braida, B.;* Chen, Z.;* Wu, W.; Hiberty, P.,* Valence Bond Alternative Yielding Compact and Accurate Wave Functions for Challenging Excited States. Application to Ozone and Sulfur Dioxide, J. Chem. Theor. Comput., 2021, 17, 330-343. |