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Wei Wu, Ph. D - Publications

Affiliations: 
Xiamen University Xiamen University, P.R.C 
Area:
Valence Bond Modeling, Quantum Chemistry
Website:
http://ctc.xmu.edu.cn/weiwu/
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169 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
2024 Wu X, Cao C, Zhou C, Wu W. Hybrid Density Functional Valence Bond Method with Multistate Treatment. Journal of Chemical Theory and Computation. PMID 38279919 DOI: 10.1021/acs.jctc.3c01170  0.379
2023 Tang Z, Shao B, Wu W, Su P. Energy decomposition analysis methods for intermolecular interactions with excited states. Physical Chemistry Chemical Physics : Pccp. PMID 37386854 DOI: 10.1039/d3cp01760e  0.679
2023 Guo Y, Huang Z, Tian G, Wu W, Lin J, Chang X. Isomerization and reaction process of NO(HO) . Rsc Advances. 13: 12469-12475. PMID 37091598 DOI: 10.1039/d3ra01515g  0.359
2023 Xu Y, Zhang S, Wu W, Su P. Assessments of DFT-based energy decomposition analysis methods for intermolecular interactions. The Journal of Chemical Physics. 158: 124116. PMID 37003781 DOI: 10.1063/5.0140912  0.686
2023 Lin X, Wu W, Mo Y. Planar Four-Membered Diboron Actinide Compound with Double Möbius Aromaticity. Journal of the American Chemical Society. PMID 36977280 DOI: 10.1021/jacs.3c00907  0.346
2023 Wang W, Wu W, Su P. Radical Pairing Interactions and Donor-Acceptor Interactions in Cyclobis(paraquat-p-phenylene) Inclusion Complexes. Molecules (Basel, Switzerland). 28. PMID 36903306 DOI: 10.3390/molecules28052057  0.672
2022 Lin X, Tian W, Wu W, Mo Y. Evidence for π→d bonding in transition metal carbene compounds (LMCHR) and its decisive role in the α-agostic effect. Physical Chemistry Chemical Physics : Pccp. PMID 36128880 DOI: 10.1039/d2cp03870f  0.35
2022 Ren M, Liu X, Zhang L, Lin X, Wu W, Chen Z. Compact and accurate ab initio valence bond wave functions for electron transfer: The classic but challenging covalent-ionic interaction in LiF. The Journal of Chemical Physics. 157: 084106. PMID 36049989 DOI: 10.1063/5.0097614  0.425
2022 Xu Y, Zhang S, Lindahl E, Friedman R, Wu W, Su P. A general tight-binding based energy decomposition analysis scheme for intermolecular interactions in large molecules. The Journal of Chemical Physics. 157: 034104. PMID 35868936 DOI: 10.1063/5.0091781  0.669
2022 Zheng P, Gan Z, Zhou C, Su P, Wu W. λ-DFVB(U): A hybrid density functional valence bond method based on unpaired electron density. The Journal of Chemical Physics. 156: 204103. PMID 35649821 DOI: 10.1063/5.0091592  0.707
2022 Huang D, Ying F, Chen S, Zhou C, Su P, Wu W. Metal-Ligand Bonds in Rare Earth Metal-Biphenyl Complexes. Inorganic Chemistry. PMID 35588219 DOI: 10.1021/acs.inorgchem.2c00144  0.699
2022 Zhang Y, Wu X, Su P, Wu W. Exploring the nature of electron-pair bonds: an energy decomposition analysis perspective. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 35487208 DOI: 10.1088/1361-648X/ac6bd9  0.745
2021 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. Journal of Computational Chemistry. PMID 34626430 DOI: 10.1002/jcc.26765  0.728
2021 Xu Y, Friedman R, Wu W, Su P. Understanding intermolecular interactions of large systems in ground state and excited state by using density functional based tight binding methods. The Journal of Chemical Physics. 154: 194106. PMID 34240911 DOI: 10.1063/5.0052060  0.702
2021 Zhang Y, Wang W, Lasorne B, Su P, Wu W. Correction to "Diabatization around Conical Intersections with a New Phase-Corrected Valence-Bond-Based Compression Approach". The Journal of Physical Chemistry Letters. 2963. PMID 33730489 DOI: 10.1021/acs.jpclett.1c00724  0.69
2021 Zhang Y, Wang W, Lasorne B, Su P, Wu W. Diabatization around Conical Intersections with a New Phase-Corrected Valence-Bond-Based Compression Approach. The Journal of Physical Chemistry Letters. 1885-1892. PMID 33587630 DOI: 10.1021/acs.jpclett.0c03506  0.709
2021 Zheng P, Ji C, Ying F, Su P, Wu W. A Valence-Bond-Based Multiconfigurational Density Functional Theory: The λ-DFVB Method Revisited. Molecules (Basel, Switzerland). 26. PMID 33498268 DOI: 10.3390/molecules26030521  0.724
2020 Thomas A, Ji C, Siddlingeshwar B, Manohar PU, Ying F, Wu W. Revealing the biradicaloid nature inherited in the derivatives of thieno[3,4-][1,2,5]thiadiazole: a computational study. Physical Chemistry Chemical Physics : Pccp. PMID 33346279 DOI: 10.1039/d0cp05106c  0.341
2020 Chen Z, Wu W. Ab initio valence bond theory: A brief history, recent developments, and near future. The Journal of Chemical Physics. 153: 090902. PMID 32891101 DOI: 10.1063/5.0019480  0.463
2020 Wu W, Yang Y, Wang B, Rong L, Xu H, Sui X, Zhong Y, Zhang L, Chen Z, Feng X, Mao Z. The effect of the degree of substitution on the solubility of cellulose acetoacetates in water: A molecular dynamics simulation and density functional theory study. Carbohydrate Research. 496: 108134. PMID 32858483 DOI: 10.1016/j.carres.2020.108134  0.322
2020 Zhang Y, Su P, Lasorne B, Braïda B, Wu W. A Novel Valence Bond Based Automatic Diabatisation Method by Compression. The Journal of Physical Chemistry Letters. PMID 32521163 DOI: 10.1021/Acs.Jpclett.0C01466  0.732
2020 Braïda B, Shaik S, Wu W, Hiberty PC. Comment on "The 'Inverted Bonds' Revisited. Analysis of 'in Silico' Models and of [1.1.1]Propellane Using Orbital Forces". Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32390149 DOI: 10.1002/Chem.201905666  0.571
2020 Oliva-Enrich JM, Alcoba DR, Oña OB, Lain L, Torre A, Jiao Y, Ma B, Chen Z, Wu W. Electronic and structural relations between solid CaB6 and the molecular dianion B6H6(2-): A computational study Solid State Sciences. 102: 106169. DOI: 10.1016/J.Solidstatesciences.2020.106169  0.386
2020 Lin X, Wu W, Mo Y. A theoretical perspective of the agostic effect in early transition metal compounds Coordination Chemistry Reviews. 419: 213401. DOI: 10.1016/J.Ccr.2020.213401  0.431
2019 Tang Z, Jiang Z, Chen H, Su P, Wu W. Energy decomposition analysis based on broken symmetry unrestricted density functional theory. The Journal of Chemical Physics. 151: 244106. PMID 31893870 DOI: 10.1063/1.5114611  0.732
2019 Zhou C, Zeng C, Ma B, Ying F, Chen Z, Wu W. Novel implementation of seniority number truncated valence bond methods with applications to H chain. The Journal of Chemical Physics. 151: 194107. PMID 31757129 DOI: 10.1063/1.5123197  0.419
2019 Lin X, Wu W, Mo Y. How Resonance Modulates Multiply Hydrogen Bonding in Self-Assembled Systems. The Journal of Organic Chemistry. PMID 31633929 DOI: 10.1021/Acs.Joc.9B02381  0.512
2019 Shaik S, Danovich D, Galbraith JM, Braida B, Wu W, Hiberty PC. Charge-Shift Bonding: A New and Unique Form of Bonding. Angewandte Chemie (International Ed. in English). PMID 31476104 DOI: 10.1002/Anie.201910085  0.781
2019 Ying F, Zhou C, Zheng P, Luan J, Su P, Wu W. λ-Density Functional Valence Bond: A Valence Bond-Based Multiconfigurational Density Functional Theory With a Single Variable Hybrid Parameter. Frontiers in Chemistry. 7: 225. PMID 31041304 DOI: 10.3389/Fchem.2019.00225  0.759
2019 Gu J, Wu W, Stuyver T, Danovich D, Hoffmann R, Tsuji Y, Shaik S. Cross Conjugation in Polyenes and Related Hydrocarbons: What Can Be Learned from Valence Bond Theory about Single-Molecule Conductance? Journal of the American Chemical Society. PMID 30887801 DOI: 10.1021/Jacs.9B01420  0.803
2019 Mo Y, Lin X, Wu W. Agostic Interactions in Early Transition Metal Complexes: Roles of Hyperconjugation, Dispersion and Steric Effect. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30883975 DOI: 10.1002/Chem.201900436  0.331
2018 Zhang H, Zhou C, Mo Y, Wu W. Performance of the VBSCF method for pericyclic and π bond shift reactions. Journal of Computational Chemistry. PMID 30592066 DOI: 10.1002/Jcc.25729  0.449
2018 Shen D, Su P, Wu W. What kind of neutral halogen bonds can be modulated by solvent effects? Physical Chemistry Chemical Physics : Pccp. PMID 30306976 DOI: 10.1039/C8Cp05358H  0.736
2018 Wang C, Danovich D, Shaik S, Wu W, Mo Y. Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions. Journal of Computational Chemistry. PMID 30284295 DOI: 10.1002/Jcc.25566  0.505
2018 Lin X, Jiang X, Wu W, Mo Y. Induction, Resonance and Secondary Electrostatic Interaction on Hydrogen Bonding in the Association of Amides and Imides. The Journal of Organic Chemistry. PMID 30269493 DOI: 10.1021/Acs.Joc.8B02247  0.464
2018 Wu J, Liu X, Hao Y, Chen H, Su P, Wu W, Zhu J. σ-Aromaticity in a Fully Unsaturated Ring. Chemistry, An Asian Journal. PMID 30232840 DOI: 10.1002/Asia.201801279  0.716
2018 Lin X, Wu W, Wiberg KB, Mo Y. The Role of Intramolecular Electron Delocalization in the C-X Bond Strength in CHX (n=0-4, X= F, Cl, CN, OCH). The Journal of Physical Chemistry. A. PMID 30183285 DOI: 10.1021/Acs.Jpca.8B07427  0.498
2018 Mo Y, Zhang H, Cao Z, Wu W. The Transition-Metal-Like Behavior of B2(NHC)2 in the Activation of CO: HOMO-LUMO Swap Without Photoinduction. Angewandte Chemie (International Ed. in English). PMID 30084124 DOI: 10.1002/Anie.201805952  0.497
2018 Lin X, Liu X, Ying F, Chen Z, Wu W. Explicit construction of diabatic state and its application to the direct evaluation of electronic coupling. The Journal of Chemical Physics. 149: 044112. PMID 30068198 DOI: 10.1063/1.5035114  0.436
2018 Zhang Y, Chen S, Ying F, Su P, Wu W. A Valence Bond Based Energy Decomposition Analysis Scheme and Its Application to Cation-π Interactions. The Journal of Physical Chemistry. A. PMID 29901393 DOI: 10.1021/Acs.Jpca.8B04201  0.745
2018 Zhang H, Wu W, Mo Y. Tautomerism of protonated imidazoles: A perspective from ab initio valence bond theory Tetrahedron. 74: 4791-4798. DOI: 10.1016/J.Tet.2018.07.037  0.41
2017 Lin X, Wu W, Mo Y. A Direct Proof of the Resonance-Impaired Hydrogen Bond (RIHB) Concept. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29206309 DOI: 10.1002/Chem.201705424  0.487
2017 Jiang X, Zhang H, Wu W, Mo Y. A Critical Check for the Role of Resonance in Intramolecular Hydrogen Bonding. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29106781 DOI: 10.1002/Chem.201703952  0.392
2017 Lin X, Zhang H, Jiang X, Wu W, Mo Y. The Origin of the Non-Additivity in Resonance-Assisted Hydrogen Bond (RAHB) Systems. The Journal of Physical Chemistry. A. PMID 29048895 DOI: 10.1021/Acs.Jpca.7B09425  0.512
2017 Liu Z, Trindle CO, Gu Q, Wu W, Su P. Unravelling hydrogen bonding interactions of tryptamine-water dimer from neutral to cation. Physical Chemistry Chemical Physics : Pccp. PMID 28799587 DOI: 10.1039/C7Cp03491A  0.757
2017 Gu J, Wu W, Danovich D, Hoffmann R, Tsuji Y, Shaik S. Valence Bond Theory Reveals the Hidden Delocalized Diradical Character of Polyenes. Journal of the American Chemical Society. PMID 28605917 DOI: 10.1021/Jacs.7B04410  0.671
2017 Gu Q, Shen D, Tang Z, Wu W, Su P, Xia Y, Yang Z, Trindle CO. Dissection of H-bonding interactions in a glycolic acid-water dimer. Physical Chemistry Chemical Physics : Pccp. PMID 28517011 DOI: 10.1039/C7Cp02234D  0.714
2017 Lin X, Chen Z, Wu W. The driving force for Π-bond localization and bond alternation in trisannelated benzenes. Physical Chemistry Chemical Physics : Pccp. PMID 28079201 DOI: 10.1039/c6cp06915k  0.395
2016 Mo Y, Zhang H, Su P, Jarowski PD, Wu W. Intramolecular multi-bond strain: the unrecognized side of the dichotomy of conjugated systems. Chemical Science. 7: 5872-5878. PMID 30034728 DOI: 10.1039/C6Sc00454G  0.764
2016 Zhou C, Zhang Y, Gong X, Ying F, Su P, Wu W. A Hamiltonian matrix correction based density functional valence bond method. Journal of Chemical Theory and Computation. PMID 27992721 DOI: 10.1021/acs.jctc.6b01144  0.739
2016 Gu Q, Tang Z, Su P, Wu W, Yang Z, Trindle CO, Knee JL. Communication: Physical origins of ionization potential shifts in mixed carboxylic acids and water complexes. The Journal of Chemical Physics. 145: 051101. PMID 27497532 DOI: 10.1063/1.4959970  0.719
2016 Zhang H, Wu W, Ahmed BM, Mezei G, Mo Y. Adjacent Lone Pair (ALP) Effect: A Computational Approach for Its Origin. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27139318 DOI: 10.1002/Chem.201600509  0.466
2016 Chang X, Zhang Y, Weng X, Su P, Wu W, Mo Y. Red-Shifting versus Blue-Shifting Hydrogen Bonds: A Perspective from Ab Initio Valence Bond Theory. The Journal of Physical Chemistry. A. PMID 27074500 DOI: 10.1021/Acs.Jpca.6B02245  0.775
2016 Zhang H, Jiang X, Wu W, Mo Y. Electron conjugation versus π-π repulsion in substituted benzenes: why the carbon-nitrogen bond in nitrobenzene is longer than in aniline. Physical Chemistry Chemical Physics : Pccp. PMID 26852720 DOI: 10.1039/C6Cp00471G  0.454
2016 Huang J, Li C, Wang B, Sharon DA, Wu W, Shaik S. Selective Chlorination of Substrates by the Halogenase SyrB2 Is Controlled by the Protein According to a Combined Quantum Mechanics/Molecular Mechanics and Molecular Dynamics Study Acs Catalysis. 6: 2694-2704. DOI: 10.1021/Acscatal.5B02825  0.713
2016 He Y, Jiang C, Wu W, Wang B, Duan H, Wang H, Zhang T, Wang J, Liu J, Zhang Z, Stamenov P, Coey JMD, Xu H. Giant heterogeneous magnetostriction in Fe-Ga alloys: Effect of trace element doping Acta Materialia. 109: 177-186. DOI: 10.1016/J.Actamat.2016.02.056  0.34
2016 Su P, Chen H, Wu W. An energy decomposition analysis for intramolecular non-covalent interaction in solvated environment Science China Chemistry. 59: 1025-1032. DOI: 10.1007/S11426-016-0007-2  0.39
2015 Li C, Xie J, Chen X, Mo Z, Wu W, Liang Y, Su Z, Li Q, Li Y, Su Z, Yang X. Comparison of Helicobacter pylori Urease Inhibition by Rhizoma Coptidis, Cortex Phellodendri and Berberine: Mechanisms of Interaction with the Sulfhydryl Group. Planta Medica. PMID 26669678 DOI: 10.1055/s-0035-1558229  0.324
2015 Yu Z, Wu W, Hu Q, Zhao J, Li C, Yang K, Cheng J, Luo J, Wang L, Mao HK. Anomalous anisotropic compression behavior of superconducting CrAs under high pressure. Proceedings of the National Academy of Sciences of the United States of America. 112: 14766-70. PMID 26627230 DOI: 10.1073/Pnas.1520570112  0.322
2015 Lun J, Chen Y, Zheng J, Chen Z, Liu Y, Tao Y, Wu W, Chen Z, Wang B. Structural basis of reversible phosphorylation by maize pyruvate orthophosphate dikinase regulatory protein (PDRP). Plant Physiology. PMID 26620526 DOI: 10.1104/pp.15.01709  0.385
2015 Gu J, Lin Y, Ma B, Wu W, Shaik S. Covalent Excited States of Polyenes C2nH2n+2 (n = 2-8) and Polyenyl Radicals C2n-1H2n+1 (n = 2-8): An Ab Initio Valence Bond Study. Journal of Chemical Theory and Computation. 4: 2101-7. PMID 26620481 DOI: 10.1021/Ct800341Z  0.588
2015 Yeh BW, Li WM, Li CC, Kang WY, Huang CN, Hour TC, Liu ZM, Wu WJ, Huang HS. Histone deacetylase inhibitor trichostatin A resensitizes gemcitabine resistant urothelial carcinoma cells via suppression of TG-interacting factor. Toxicology and Applied Pharmacology. PMID 26589485 DOI: 10.1016/j.taap.2015.11.007  0.309
2015 Chen Z, Zhou C, Wu W. Seniority Number in Valence Bond Theory. Journal of Chemical Theory and Computation. 11: 4102-4108. PMID 26575906 DOI: 10.1021/Acs.Jctc.5B00416  0.447
2015 Chang X, Chen Z, Su P, Wu W. The C-O rotation in the gaseous glycine. An energy decomposition analysis study Chemical Physics Letters. 640: 194-200. DOI: 10.1016/J.Cplett.2015.10.043  0.309
2015 Su P, Chen Z, Wu W. An energy decomposition analysis study for intramolecular non-covalent interaction Chemical Physics Letters. 635: 250-256. DOI: 10.1016/J.Cplett.2015.06.078  0.387
2015 Chen Z, Ying F, Chen X, Song J, Su P, Song L, Mo Y, Zhang Q, Wu W. XMVB 2.0: A new version of Xiamen Valence Bond program International Journal of Quantum Chemistry. 115: 731-737. DOI: 10.1002/Qua.24855  0.469
2014 Zhang H, Danovich D, Wu W, Braïda B, Hiberty PC, Shaik S. Charge-Shift Bonding Emerges as a Distinct Electron-Pair Bonding Family from Both Valence Bond and Molecular Orbital Theories. Journal of Chemical Theory and Computation. 10: 2410-8. PMID 26580761 DOI: 10.1021/Ct500367S  0.653
2014 Chen X, Chen Z, Wu W. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. IV. The automatic implementation of the Hessian based VBSCF method. The Journal of Chemical Physics. 141: 194113. PMID 25416880 DOI: 10.1063/1.4901729  0.373
2014 Chen Z, Chen X, Ying F, Gu J, Zhang H, Wu W. Nonorthogonal orbital based n-body reduced density matrices and their applications to valence bond theory. III. Second-order perturbation theory using valence bond self-consistent field function as reference. The Journal of Chemical Physics. 141: 134118. PMID 25296795 DOI: 10.1063/1.4896534  0.464
2014 Wu JI, Wang C, McKee WC, Schleyer Pv, Wu W, Mo Y. On the large σ-hyperconjugation in alkanes and alkenes. Journal of Molecular Modeling. 20: 2228. PMID 24912591 DOI: 10.1007/S00894-014-2228-2  0.458
2014 Mo Y, Wang C, Guan L, Braïda B, Hiberty PC, Wu W. On the nature of blueshifting hydrogen bonds. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 8444-52. PMID 24862363 DOI: 10.1002/Chem.201402189  0.482
2014 Danovich D, Hiberty PC, Wu W, Rzepa HS, Shaik S. The nature of the fourth bond in the ground state of C2: the quadruple bond conundrum. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 6220-32. PMID 24782210 DOI: 10.1002/Chem.201400356  0.621
2014 Su P, Jiang Z, Chen Z, Wu W. Energy decomposition scheme based on the generalized Kohn-Sham scheme. The Journal of Physical Chemistry. A. 118: 2531-42. PMID 24611964 DOI: 10.1021/Jp500405S  0.69
2014 Wang C, Ying F, Wu W, Mo Y. How solvent influences the anomeric effect: roles of hyperconjugative versus steric interactions on the conformational preference. The Journal of Organic Chemistry. 79: 1571-81. PMID 24456135 DOI: 10.1021/Jo402306E  0.324
2014 Chang X, Su P, Wu W. Internal rotation barrier of the XH3YH3 (X, Y = C or Si) molecules. An energy decomposition analysis study Chemical Physics Letters. 610: 246-250. DOI: 10.1016/J.Cplett.2014.07.036  0.337
2014 Wu W, Zhang H, Braïda B, Shaik S, Hiberty PC. The V state of ethylene: Valence bond theory takes up the challenge Theoretical Chemistry Accounts. 133: 1-13. DOI: 10.1007/S00214-013-1441-X  0.541
2013 Chen Z, Chen X, Wu W. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. II. An efficient algorithm for matrix elements and analytical energy gradients in VBSCF method. The Journal of Chemical Physics. 138: 164120. PMID 23635124 DOI: 10.1063/1.4801632  0.382
2013 Chen Z, Chen X, Wu W. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions. The Journal of Chemical Physics. 138: 164119. PMID 23635123 DOI: 10.1063/1.4801631  0.373
2013 Wang C, Chen Z, Wu W, Mo Y. How the generalized anomeric effect influences the conformational preference. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 1436-44. PMID 23225166 DOI: 10.1002/Chem.201203429  0.423
2013 Song J, Chen Z, Shaik S, Wu W. An efficient algorithm for complete active space valence bond self-consistent field calculation Journal of Computational Chemistry. 34: 38-48. PMID 22961819 DOI: 10.1002/Jcc.23103  0.487
2013 Liang W, Wu W. Theory and algorithms for the excited states of large molecules and molecular aggregates Science China-Chemistry. 56: 1267-1270. DOI: 10.1007/S11426-013-4907-8  0.413
2013 Su P, Wu W. Ab initio nonorthogonal valence bond methods Wiley Interdisciplinary Reviews: Computational Molecular Science. 3: 56-68. DOI: 10.1002/Wcms.1105  0.409
2012 Ying F, Su P, Chen Z, Shaik S, Wu W. DFVB: A Density-Functional-Based Valence Bond Method. Journal of Chemical Theory and Computation. 8: 1608-15. PMID 26593654 DOI: 10.1021/Ct200803H  0.767
2012 Mo Y, Song L, Lin Y, Liu M, Cao Z, Wu W. Block-Localized Wavefunction (BLW) Based Two-State Approach for Charge Transfers between Phenyl Rings. Journal of Chemical Theory and Computation. 8: 800-5. PMID 26593341 DOI: 10.1021/Ct2008318  0.403
2012 Cembran A, Provorse MR, Wang C, Wu W, Gao J. The Third Dimension of a More O'Ferrall-Jencks Diagram for Hydrogen Atom Transfer in the Isoelectronic Hydrogen Exchange Reactions of (PhX)(2)H(•) with X = O, NH, and CH(2). Journal of Chemical Theory and Computation. 8: 4347-4358. PMID 23226989 DOI: 10.1021/Ct3004595  0.444
2012 Su P, Liu H, Wu W. Free energy decomposition analysis of bonding and nonbonding interactions in solution. Journal of Chemical Physics. 137: 34111. PMID 22830687 DOI: 10.1063/1.4736533  0.703
2012 Shaik S, Danovich D, Wu W, Su P, Rzepa HS, Hiberty PC. Quadruple bonding in C2 and analogous eight-valence electron species. Nature Chemistry. 4: 195-200. PMID 22354433 DOI: 10.1038/Nchem.1263  0.791
2012 Ying F, Chang X, Su P, Wu W. VBEFP: a valence bond approach that incorporates effective fragment potential method. The Journal of Physical Chemistry. A. 116: 1846-53. PMID 22276645 DOI: 10.1021/Jp211314J  0.763
2012 Wu W, Mo Y. Reply to comment on the paper "an efficient Algorithm for Energy Gradients and Orbital Optimization in Valence Bond Theory" Journal of Computational Chemistry. 33: 914-915. DOI: 10.1002/Jcc.22923  0.313
2011 Su P, Wu J, Gu J, Wu W, Shaik S, Hiberty PC. Bonding Conundrums in the C2 Molecule: A Valence Bond Study. Journal of Chemical Theory and Computation. 7: 121-130. PMID 26606225 DOI: 10.1021/Ct100577V  0.8
2011 Wu W, Su P, Shaik S, Hiberty PC. Classical valence bond approach by modern methods. Chemical Reviews. 111: 7557-93. PMID 21848344 DOI: 10.1021/Cr100228R  0.716
2011 Steinmann SN, Corminboeuf C, Wu W, Mo Y. Dispersion-corrected energy decomposition analysis for intermolecular interactions based on the BLW and dDXDM methods. The Journal of Physical Chemistry. A. 115: 5467-77. PMID 21557586 DOI: 10.1021/Jp202560D  0.473
2011 Gao S, Wu W, Mo Y. Steric and Electronic Effects on the Heterolytic H(2)-Splitting by Phosphine-Boranes R(3)B/PR '(3) (R = C(6)F(5), Ph; R ' = C(6)H(2)Me(3), tBu, Ph, C(6)F(5), Me, H): A Computational Study International Journal of Quantum Chemistry. 111: 3761-3775. DOI: 10.1002/Qua.22901  0.37
2010 Chen H, Song J, Lai W, Wu W, Shaik S. Multiple Low-Lying States for Compound I of P450cam and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations. Journal of Chemical Theory and Computation. 6: 940-53. PMID 26613318 DOI: 10.1021/Ct9006234  0.637
2010 Wu W, Shaik S, Saunders WH. VBSCF calculations on the bimolecular (E2) elimination reaction. The nature of the transition state. The Journal of Organic Chemistry. 75: 3722-8. PMID 20465312 DOI: 10.1021/Jo100465J  0.541
2010 Mo Y‐, Wu W, Zhang Q‐. II conjugation in the butadiene Chinese Journal of Chemistry. 13: 27-32. DOI: 10.1002/Cjoc.19950130105  0.43
2010 Wu W, Mo Y‐, Zhang Q‐. Valence bond description for structures of O3, SO2 and NO 2− Chinese Journal of Chemistry. 11: 490-498. DOI: 10.1002/Cjoc.19930110602  0.405
2009 Shaik S, Danovich D, Wu W, Hiberty PC. Charge-shift bonding and its manifestations in chemistry. Nature Chemistry. 1: 443-9. PMID 21378912 DOI: 10.1038/Nchem.327  0.639
2009 Shaik S, Chen Z, Wu W, Stanger A, Danovich D, Hiberty PC. An excursion from normal to inverted C-C bonds shows a clear demarcation between covalent and charge-shift C-C bonds. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 2658-69. PMID 19823998 DOI: 10.1002/Cphc.200900633  0.61
2009 Chen Z, Song J, Shaik S, Hiberty PC, Wu W. Valence bond perturbation theory. A valence bond method that incorporates perturbation theory. The Journal of Physical Chemistry. A. 113: 11560-9. PMID 19569658 DOI: 10.1021/Jp903011J  0.62
2009 Wu W, Ma B, I-Chia Wu J, Schleyer Pv, Mo Y. Is cyclopropane really the sigma-aromatic paradigm? Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 9730-6. PMID 19562784 DOI: 10.1002/Chem.200900586  0.416
2009 Gao S, Wu W, Mo Y. The B-H...H-P dihydrogen bonding in ion pair complexes [(CF(3))(3)BH(-)][HPH(3-n)(Me)(n)(+)] (n = 0-3) and its implication in H(2) elimination and activation reactions. The Journal of Physical Chemistry. A. 113: 8108-17. PMID 19555090 DOI: 10.1021/Jp903059W  0.344
2009 Zhang X, Wu R, Song L, Lin Y, Lin M, Cao Z, Wu W, Mo Y. Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase. Journal of Computational Chemistry. 30: 2388-401. PMID 19353598 DOI: 10.1002/Jcc.21238  0.762
2009 Li C, Wu W, Cho KB, Shaik S. Oxidation of tertiary amines by cytochrome p450-kinetic isotope effect as a spin-state reactivity probe. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 8492-503. PMID 19322770 DOI: 10.1002/Chem.200802215  0.58
2009 Zhang L, Ying F, Wu W, Hiberty PC, Shaik S. Topology of electron charge density for chemical bonds from valence bond theory: a probe of bonding types. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 2979-89. PMID 19191241 DOI: 10.1002/Chem.200802134  0.644
2009 Wu W, Gu J, Song J, Shaik S, Hiberty PC. The inverted bond in [1.1.1]propellane is a charge-shift bond. Angewandte Chemie (International Ed. in English). 48: 1407-10. PMID 19072971 DOI: 10.1002/anie.200804965  0.581
2009 Song L, Song J, Mo Y, Wu W. An efficient algorithm for energy gradients and orbital optimization in valence bond theory. Journal of Computational Chemistry. 30: 399-406. PMID 18629879 DOI: 10.1002/Jcc.21065  0.41
2009 Chen Z, Zhang Q, Wu W. A new algorithm for inactive orbital optimization in valence bond theory Science China-Chemistry. 52: 1879-1884. DOI: 10.1007/S11426-009-0265-Y  0.386
2009 Wu W, Gu J, Song J, Shaik S, Hiberty P. The Inverted Bond in [1.1.1]Propellane is a Charge‐Shift Bond Angewandte Chemie. 121: 1435-1438. DOI: 10.1002/Ange.200804965  0.551
2008 Su P, Wu W, Kelly CP, Cramer CJ, Truhlar DG. VBSM: a solvation model based on valence bond theory. The Journal of Physical Chemistry. A. 112: 12761-8. PMID 18671376 DOI: 10.1021/Jp711655K  0.727
2008 Su P, Wu W, Shaik S, Hiberty PC. A valence bond study of the low-lying states of the NF molecule. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 1442-52. PMID 18509836 DOI: 10.1002/Cphc.200800143  0.799
2008 Su P, Song L, Wu W, Shaik S, Hiberty PC. Heterolytic bond dissociation in water: why is it so easy for C4H9Cl but not for C3H9SiCl? The Journal of Physical Chemistry. A. 112: 2988-97. PMID 18331015 DOI: 10.1021/Jp8004647  0.784
2008 Sharir-Ivry A, Crown HA, Wu W, Shurki A. Density embedded VB/MM: a hybrid ab initio VB/MM with electrostatic embedding. The Journal of Physical Chemistry. A. 112: 2489-96. PMID 18293950 DOI: 10.1021/jp710395b  0.31
2008 CHEN Z, SONG J, SONG L, WU W. A VALENCE BOND APPROACH BASED ON LEWIS STRUCTURES Journal of Theoretical and Computational Chemistry. 7: 655-668. DOI: 10.1142/S0219633608004039  0.477
2008 Li C, Zhang L, Zhang C, Hirao H, Wu W, Shaik S. Which oxidant is really responsible for sulfur oxidation by cytochrome P450? (Angewandte Chemie - International Edition (2007) 46, (8168-8170)) Angewandte Chemie - International Edition. 47: 8148. DOI: 10.1002/Anie.200890215  0.491
2007 Su P, Ying F, Wu W, Hiberty PC, Shaik S. The Menshutkin reaction in the gas phase and in aqueous solution: a valence bond study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 2603-14. PMID 18061916 DOI: 10.1002/Cphc.200700626  0.743
2007 Li C, Zhang L, Zhang C, Hirao H, Wu W, Shaik S. Which oxidant is really responsible for sulfur oxidation by cytochrome P450? Angewandte Chemie (International Ed. in English). 46: 8168-70. PMID 17886330 DOI: 10.1002/Anie.200702867  0.49
2007 Hiberty PC, Ramozzi R, Song L, Wu W, Shaik S. The physical origin of large covalent-ionic resonance energies in some two-electron bonds. Faraday Discussions. 135: 261-72; discussion 3. PMID 17328432 DOI: 10.1039/B605161H  0.655
2007 Bouchoux G, Berruyer F, Hiberty PC, Wu W. Classical and distonic radical cations: a valence bond approach. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 2912-9. PMID 17200931 DOI: 10.1002/Chem.200600985  0.427
2007 Su P, Song L, Wu W, Hiberty PC, Shaik S. A valence bond study of the dioxygen molecule. Journal of Computational Chemistry. 28: 185-97. PMID 17061244 DOI: 10.1002/Jcc.20490  0.773
2006 Song L, Wu W, Hiberty PC, Shaik S. Identity SN2 reactions X- + CH3X --> XCH3 + X- (X=F, Cl, Br, and I) in vacuum and in aqueous solution: a valence bond study. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 7458-66. PMID 16874822 DOI: 10.1002/Chem.200600372  0.554
2006 De Visser SP, Kumar D, Danovich M, Nevo N, Danovich D, Sharma PK, Wu W, Shaik S. Ferromagnetic bonding: High spin copper clusters (n+1Cu n; n = 2-14) devoid of electron pairs but possessing strong bonding Journal of Physical Chemistry A. 110: 8510-8518. PMID 16821835 DOI: 10.1021/Jp055125A  0.741
2006 Hiberty PC, Megret C, Song L, Wu W, Shaik S. Barriers of hydrogen abstraction vs halogen exchange: an experimental manifestation of charge-shift bonding. Journal of the American Chemical Society. 128: 2836-43. PMID 16506761 DOI: 10.1021/Ja053130M  0.602
2006 Li C, Wu W, Kumar D, Shaik S. Kinetic isotope effect is a sensitive probe of spin state reactivity in C-H hydroxylation of N,N-dimethylaniline by cytochrome P450. Journal of the American Chemical Society. 128: 394-5. PMID 16402810 DOI: 10.1021/Ja055987P  0.551
2005 Song L, Liu M, Wu W, Zhang Q, Mo Y. Origins of Rotational Barriers in Hydrogen Peroxide and Hydrazine. Journal of Chemical Theory and Computation. 1: 394-402. PMID 26641506 DOI: 10.1021/Ct049843X  0.772
2005 Song L, Lin Y, Wu W, Zhang Q, Mo Y. Steric strain versus hyperconjugative stabilization in ethane congeners. The Journal of Physical Chemistry. A. 109: 2310-6. PMID 16839001 DOI: 10.1021/Jp044700S  0.761
2005 Song L, Mo Y, Zhang Q, Wu W. XMVB: a program for ab initio nonorthogonal valence bond computations. Journal of Computational Chemistry. 26: 514-21. PMID 15704237 DOI: 10.1002/Jcc.20187  0.801
2005 Wu W, Shaik S, Saunders WH. Valence bond calculations on the transition state for the E2 reaction of fluoride ion with ethyl fluoride - Implications for the More O'Ferrall - Jencks diagram Canadian Journal of Chemistry. 83: 1649-1653. DOI: 10.1139/V05-161  0.458
2004 Wu W, Watson JT, Stevens FJ, Yousefzai R, Anderson LE. Mass spectrometric evidence for an alternate disulfide bond in chloroplast fructose bisphosphatase. Photosynthesis Research. 79: 189-200. PMID 16228393 DOI: 10.1023/B:PRES.0000015407.61574.63  0.324
2004 Su P, Song L, Wu W, Hiberty PC, Shaik S. Valence bond calculations of hydrogen transfer reactions: a general predictive pattern derived from theory. Journal of the American Chemical Society. 126: 13539-49. PMID 15479111 DOI: 10.1021/Ja048105F  0.779
2004 Luo Y, Song L, Wu W, Danovich D, Shaik S. The ground and excited states of polyenyl radicals C2n-1H2n + 1 (n = 2-13): a valence bond study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 5: 515-28. PMID 15139226 DOI: 10.1002/Cphc.200300935  0.549
2004 Mo Y, Wu W, Song L, Lin M, Zhang Q, Gao J. The magnitude of hyperconjugation in ethane: a perspective from ab initio valence bond theory. Angewandte Chemie (International Ed. in English). 43: 1986-90. PMID 15065281 DOI: 10.1002/Anie.200352931  0.79
2004 Mo Y, Song L, Wu W, Zhang Q. Charge transfer in the electron donor-acceptor complex BH3NH3. Journal of the American Chemical Society. 126: 3974-82. PMID 15038752 DOI: 10.1021/Ja039778L  0.767
2004 Song L, Wu W, Zhang Q, Shaik S. A practical valence bond method: a configuration interaction method approach with perturbation theoretic facility. Journal of Computational Chemistry. 25: 472-8. PMID 14735567 DOI: 10.1002/Jcc.10382  0.795
2004 Song L, Wu W, Zhang Q, Shaik S. VBPCM:  A Valence Bond Method that Incorporates a Polarizable Continuum Model The Journal of Physical Chemistry A. 108: 6017-6024. DOI: 10.1021/Jp049467C  0.565
2003 Song L, Wu W, Hiberty PC, Danovich D, Shaik S. An accurate barrier for the hydrogen exchange reaction from valence bond theory: is this theory coming of age? Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 4540-7. PMID 14502640 DOI: 10.1002/Chem.200305093  0.611
2003 Liao X, Wu W, Mo Y, Zhang Q. VB studies on bonding features of HNC ↔ HCN Science China-Chemistry. 46: 361-370. DOI: 10.1360/02Yb0207  0.526
2003 Mo Y, Wu W, Zhang Q. Study of intramolecular electron transfer with a two-state model based on the orbital deletion procedure The Journal of Chemical Physics. 119: 6448-6456. DOI: 10.1063/1.1604376  0.356
2003 Mo Y, Schleyer PvR, Wu W, Lin M, Zhang Q, Gao J. Importance of Electronic Delocalization on the C−N Bond Rotation in HCX(NH2) (X = O, NH, CH2, S, and Se) The Journal of Physical Chemistry A. 107: 10011-10018. DOI: 10.1021/Jp036560C  0.382
2003 Cao Z, Wu W, Zhang Q. Bond length features of linear carbon chains of finite to infinite size: Visual interpretation from Pauling bond orders International Journal of Quantum Chemistry. 94: 144-149. DOI: 10.1002/Qua.10628  0.447
2002 Braïda B, Thogersen L, Wu W, Hiberty PC. Stability, metastability, and unstability of three-electron-bonded radical anions. A model ab initio theoretical study. Journal of the American Chemical Society. 124: 11781-90. PMID 12296746 DOI: 10.1021/Ja026707Y  0.433
2002 MO Y, SONG L, WU W, CAO Z, ZHANG Q. ELECTRONIC DELOCALIZATION: A QUANTITATIVE STUDY FROM MODERN AB INITIO VALENCE BOND THEORY Journal of Theoretical and Computational Chemistry. 1: 137-151. DOI: 10.1142/S0219633602000099  0.506
2002 Cao Z, 曹泽星, Wu W, 吴玮, Zhang Q, 张乾二. Electronic structures of osmium dinitrides and dinitrogen molecule activation by the osmium atom Molecular Physics. 100: 517-522. DOI: 10.1080/00268970110090548  0.482
2002 Song L, Wu W, Dong K, Hiberty PC, Shaik S. Valence bond modeling of barriers in the nonidentity hydrogen abstraction reactions, X′· + H-X → X′-H + X· (X′ ≠ X = CH3, SiH3, GeH3, SnH3, PbH3) Journal of Physical Chemistry A. 106: 11361-11370. DOI: 10.1021/Jp026438Y  0.544
2002 Wu W, Shaik S, Saunders WH. Comparative study of identity proton-transfer reactions between simple atoms or groups by VB methods Journal of Physical Chemistry A. 106: 11616-11622. DOI: 10.1021/Jp021452W  0.341
2002 Shaik S, De Visser SP, Wu W, Song L, Hiberty PC. Reply to comment on "identity hydrogen abstraction reactions, X• + H-X′ → X-H + X′• (X = X′ = CH3, SiH3, GeH3, SnH3, PbH3): A valence bond modeling" Journal of Physical Chemistry A. 106: 5043-5045. DOI: 10.1021/Jp015589I  0.649
2002 De Visser SP, Danovich D, Wu W, Shaik S. Ferromagnetic bonding: Properties of high-spin lithium clusters n+1Lin (n = 2-12) devoid of electron pairs Journal of Physical Chemistry A. 106: 4961-4969. DOI: 10.1021/Jp014665E  0.699
2002 Wu W, Song L, Cao Z, Zhang Q, Shaik S. Valence Bond Configuration Interaction:  A Practical ab Initio Valence Bond Method That Incorporates Dynamic Correlation The Journal of Physical Chemistry A. 106: 2721-2726. DOI: 10.1021/Jp0141272  0.637
2002 Wu W, Mo Y, Cao Z, Zhang Q. Chapter 6 - A spin–free approach for valence bond theory and its applications Theoretical and Computational Chemistry. 10: 143-185. DOI: 10.1016/S1380-7323(02)80007-3  0.434
2001 Wu W, Luo Y, Song L, Shaik S. VBDFT(s)—a semi-empirical valence bond method: Application to linear polyenes containing oxygen and nitrogen heteroatoms Physical Chemistry Chemical Physics. 3: 5459-5465. DOI: 10.1039/B107505E  0.584
2001 Shaik S, Wu W, Dong K, Song L, Hiberty PC. Identity Hydrogen Abstraction Reactions, X•+ H−X‘ → X−H + X‘•(X = X‘ = CH3, SiH3, GeH3, SnH3, PbH3):  A Valence Bond Modeling The Journal of Physical Chemistry A. 105: 8226-8235. DOI: 10.1021/Jp011251C  0.594
2001 Song L, Luo Y, Dong K, Wu W, Mo Y, Zhang Q. Paired-permanent approach for VB theory (II) Science in China Series B: Chemistry. 44: 561-570. DOI: 10.1007/Bf02891680  0.376
2000 Wu W, Danovich D, Shurki A, Shaik S. Using Valence Bond Theory to Understand Electronic Excited States:  Application to the Hidden Excited State (21Ag) of C2nH2n+2(n= 2−14) Polyenes The Journal of Physical Chemistry A. 104: 8744-8758. DOI: 10.1021/Jp000847H  0.534
1999 Danovich D, Wu W, Shaik S. No-pair bonding in the high, spin 3Σ(u)/+ state of Li2. A valence bond study of its origins Journal of the American Chemical Society. 121: 3165-3174. DOI: 10.1021/Ja982913N  0.639
1999 Mo Y, Lin M, Wu W, Zhang Q, Schleyer PvR. Orbital deletion procedure and its applications Science in China Series B: Chemistry. 42: 253-260. DOI: 10.1007/Bf02874240  0.381
1998 Wu W, Zhong S, Shaik S. VBDFT(s): a Hückel-type semi-empirical valence bond method scaled to density functional energies. Application to linear polyenes Chemical Physics Letters. 292: 7-14. DOI: 10.1016/S0009-2614(98)00684-8  0.608
1998 Cao Z, Wu W, Zhang Q. Spectroscopic constants and bonding features of the low‐lying states of LiB and LiB+: Comparative study of VBSCF and MO theory International Journal of Quantum Chemistry. 70: 283-290. DOI: 10.1002/(Sici)1097-461X(1998)70:2<283::Aid-Qua4>3.0.Co;2-Q  0.44
1998 Wu W, Wu A, Mo Y, Lin M, Zhang Q. Efficient algorithm for the spin-free valence bond theory. I. New strategy and primary expressions International Journal of Quantum Chemistry. 67: 287-297. DOI: 10.1002/(Sici)1097-461X(1998)67:5<287::Aid-Qua2>3.0.Co;2-R  0.355
1998 Cao Z, Wu W, Zhang Q. Construction and applications of symmetrized valence bond wave functions International Journal of Quantum Chemistry. 66: 1-7. DOI: 10.1002/(Sici)1097-461X(1998)66:1<1::Aid-Qua1>3.0.Co;2-Z  0.384
1997 Cao Z, Wu W, Zhang Q. Valence bond study on excited states of molecules Science China-Chemistry. 40: 548-553. DOI: 10.1007/Bf02875426  0.535
1996 Wu W, 吴玮, Wu A, 吴安安, Mo Y, 莫亦荣, Zhang Q, 张乾二. Paired-permanent approach to valence bond theory Science China-Chemistry. 39: 456-467. DOI: 10.1360/Yb1996-39-5-456  0.387
1996 Mo Y, Lin Z, Wu W, Zhang Q. Bond-Distorted Orbitals and Effects of Hybridization and Resonance on C−C Bond Lengths The Journal of Physical Chemistry. 100: 11569-11572. DOI: 10.1021/Jp953433A  0.522
1996 Mo Y, Lin Z, Wu W, Zhang Q. Delocalization in Allyl Cation, Radical, and Anion The Journal of Physical Chemistry. 100: 6469-6474. DOI: 10.1021/Jp9526612  0.368
1995 Wu W, McWeeny R. A study of the C-Li bond in methyllithium and of the potential energy surface for bond breaking Journal of Molecular Structure: Theochem. 341: 279-288. DOI: 10.1016/0166-1280(95)93229-G  0.533
1994 Wu W, McWeeny R. Valence-Bond Calculations of the Potential-Energy Surface for CH4-)Ch3+h Journal of Chemical Physics. 101: 4826-4831. DOI: 10.1063/1.467405  0.463
1994 Mo Y, Wu W, Zhang Q. Valence bond studies of N2O4 Journal of Molecular Structure: Theochem. 315: 173-178. DOI: 10.1016/0166-1280(94)03778-J  0.49
1994 Li J, Wu W. New algorithm for nonorthogonalab initio valence-bond calculations: I. New strategy and basic expressions Theoretical Chemistry Accounts. 89: 105-121. DOI: 10.1007/Bf01132795  0.372
1993 Mo Y, Wu W, Zhang Q. Valence bond description for the ground state and several low-lying excited states of LiH Journal of Molecular Structure: Theochem. 283: 237-249. DOI: 10.1016/0166-1280(93)87134-Y  0.466
1993 Wu W, Mo Y, Zhang Q. On the resonance theory Journal of Molecular Structure: Theochem. 283: 227-236. DOI: 10.1016/0166-1280(93)87133-X  0.41
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