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/

125 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
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  0.349
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  0.395
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  0.395
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  0.53
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  0.358
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  0.355
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  0.369
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  0.441
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  0.726
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  0.412
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  0.603
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  0.395
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  0.387
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  0.452
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  0.394
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  0.352
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  0.439
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  0.435
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  0.379
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  0.39
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  0.368
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  0.43
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  0.328
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  0.441
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  0.421
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  0.626
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  0.35
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  0.32
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  0.431
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  0.342
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  0.396
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  0.458
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  0.414
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  0.679
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  0.336
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  0.319
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  0.325
2015 Li CC, Yang JC, Lu MC, Lee CL, Peng CY, Hsu WY, Dai YH, Chang FR, Zhang DY, Wu WJ, Wu YC. ATR-Chk1 signaling inhibition as a therapeutic strategy to enhance cisplatin chemosensitivity in urothelial bladder cancer. Oncotarget. PMID 26657501 DOI: 10.18632/oncotarget.6482  0.309
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  0.318
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  0.377
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  0.547
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  0.319
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  0.383
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  0.399
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  0.589
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  0.336
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  0.389
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  0.399
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  0.421
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  0.572
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  0.519
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  0.333
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  0.343
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  0.361
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  0.459
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  0.357
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  0.356
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  0.528
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  0.351
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  0.396
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  0.325
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  0.576
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  0.437
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  0.592
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  0.461
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  0.391
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  0.621
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  0.516
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  0.579
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  0.563
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  0.559
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  0.37
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  0.33
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  0.578
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  0.58
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  0.519
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  0.351
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  0.512
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  0.382
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  0.596
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  0.567
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  0.418
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  0.497
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  0.512
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  0.496
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  0.597
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  0.393
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  0.544
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  0.528
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  0.712
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  0.562
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  0.555
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  0.356
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  0.429
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  0.449
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  0.569
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  0.522
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  0.399
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  0.36
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  0.518
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  0.523
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  0.557
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  0.327
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  0.345
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  0.392
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  0.428
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  0.529
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  0.321
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  0.631
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  0.67
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  0.582
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  0.539
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  0.564
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  0.327
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  0.507
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  0.592
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  0.339
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  0.549
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  0.325
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  0.448
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  0.326
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  0.45
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  0.425
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  0.413
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  0.352
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