| Year |
Citation |
Score |
| 2024 |
Zhang Y, Xiong X, Wu W, Su P. Real-space energy decomposition analysis method for qualitative and quantitative interpretations. The Journal of Chemical Physics. 161. PMID 39171702 DOI: 10.1063/5.0221644 |
0.654 |
|
| 2024 |
Lin X, Lu X, Tang S, Wu W, Mo Y. Multiconfigurational actinide nitrides assisted by double Möbius aromaticity. Chemical Science. 15: 8216-8226. PMID 38817572 DOI: 10.1039/d4sc01549e |
0.396 |
|
| 2024 |
Zhang Y, Yan L, Wu W, Su P. Energy decomposition analysis method using density matrix formulation. The Journal of Chemical Physics. 160. PMID 38747987 DOI: 10.1063/5.0202787 |
0.663 |
|
| 2024 |
Xiong X, Friedman R, Wu W, Su P. QM/MM-Based Energy Decomposition Analysis Method for Large Systems. The Journal of Physical Chemistry. A. PMID 38687960 DOI: 10.1021/acs.jpca.4c00183 |
0.653 |
|
| 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 |
0.374 |
|
| 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 |
0.678 |
|
| 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 |
0.349 |
|
| 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 |
0.685 |
|
| 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 |
0.336 |
|
| 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 |
0.67 |
|
| 2022 |
Lin X, Tian W, Wu W, Mo Y. Evidence for π→d bonding in transition metal carbene compounds (LMCHR) and its decisive role in the α-agostic effect. Physical Chemistry Chemical Physics : Pccp. PMID 36128880 DOI: 10.1039/d2cp03870f |
0.344 |
|
| 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 |
0.422 |
|
| 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 |
0.667 |
|
| 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 |
0.706 |
|
| 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 |
0.695 |
|
| 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 |
0.744 |
|
| 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 |
0.685 |
|
| 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 |
0.706 |
|
| 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 |
0.338 |
|
| 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 |
0.46 |
|
| 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 |
0.73 |
|
| 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 |
0.576 |
|
| 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 |
0.383 |
|
| 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 |
0.43 |
|
| 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 |
0.733 |
|
| 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 |
0.418 |
|
| 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 |
0.505 |
|
| 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 |
0.784 |
|
| 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 |
0.76 |
|
| 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 |
0.804 |
|
| 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 |
0.333 |
|
| 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 |
0.448 |
|
| 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 |
0.735 |
|
| 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 |
0.513 |
|
| 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 |
0.461 |
|
| 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 |
0.713 |
|
| 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 |
0.494 |
|
| 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 |
0.492 |
|
| 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 |
0.746 |
|
| 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 |
0.406 |
|
| 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 |
0.48 |
|
| 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 |
0.385 |
|
| 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 |
0.506 |
|
| 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 |
0.676 |
|
| 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 |
0.711 |
|
| 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 |
0.386 |
|
| 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 |
0.741 |
|
| 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 |
0.718 |
|
| 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 |
0.463 |
|
| 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 |
0.448 |
|
| 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 |
0.715 |
|
| 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 |
0.393 |
|
| 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 |
0.323 |
|
| 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 |
0.597 |
|
| 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 |
0.307 |
|
| 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 |
0.445 |
|
| 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 |
0.311 |
|
| 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 |
0.391 |
|
| 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 |
0.467 |
|
| 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 |
0.662 |
|
| 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 |
0.374 |
|
| 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 |
0.479 |
|
| 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 |
0.626 |
|
| 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 |
0.687 |
|
| 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 |
0.325 |
|
| 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 |
0.339 |
|
| 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 |
0.546 |
|
| 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 |
0.374 |
|
| 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 |
0.491 |
|
| 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 |
0.411 |
|
| 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 |
0.768 |
|
| 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 |
0.402 |
|
| 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 |
0.443 |
|
| 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 |
0.7 |
|
| 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 |
0.79 |
|
| 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 |
0.712 |
|
| 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 |
0.475 |
|
| 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 |
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| 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 |
0.639 |
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| 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 |
0.545 |
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| 2010 |
Mo Y‐, Wu W, Zhang Q‐. II conjugation in the butadiene Chinese Journal of Chemistry. 13: 27-32. DOI: 10.1002/Cjoc.19950130105 |
0.426 |
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| 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 |
0.401 |
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| 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 |
0.646 |
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| 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 |
0.616 |
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| 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 |
0.631 |
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| 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 |
0.414 |
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| 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 |
0.343 |
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| 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 |
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| 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 |
0.582 |
|
| 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 |
0.652 |
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| 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 |
0.588 |
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| 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 |
0.411 |
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| 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 |
0.385 |
|
| 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 |
0.554 |
|
| 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 |
0.725 |
|
| 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 |
0.8 |
|
| 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 |
0.316 |
|
| 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 |
0.475 |
|
| 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 |
0.741 |
|
| 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 |
0.489 |
|
| 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 |
0.663 |
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| 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 |
0.423 |
|
| 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 |
0.56 |
|
| 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 |
0.742 |
|
| 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 |
0.609 |
|
| 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 |
0.771 |
|
| 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 |
0.757 |
|
| 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 |
0.8 |
|
| 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 |
0.46 |
|
| 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 |
0.317 |
|
| 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 |
0.778 |
|
| 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 |
0.555 |
|
| 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 |
0.791 |
|
| 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 |
0.766 |
|
| 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 |
0.794 |
|
| 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 |
0.573 |
|
| 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 |
0.619 |
|
| 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 |
0.519 |
|
| 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 |
0.381 |
|
| 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 |
0.442 |
|
| 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 |
0.431 |
|
| 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 |
0.503 |
|
| 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 |
0.48 |
|
| 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 |
0.547 |
|
| 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 |
0.34 |
|
| 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 |
0.702 |
|
| 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 |
0.647 |
|
| 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 |
0.429 |
|
| 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 |
0.593 |
|
| 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 |
0.6 |
|
| 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 |
0.374 |
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| 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 |
0.539 |
|
| 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 |
0.645 |
|
| 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 |
0.619 |
|
| 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 |
0.435 |
|
| 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 |
0.356 |
|
| 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 |
0.381 |
|
| 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 |
0.529 |
|
| 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 |
0.516 |
|
| 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 |
0.529 |
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| 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 |
0.464 |
|
| 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 |
0.488 |
|
| 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 |
0.371 |
|
| 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 |
0.462 |
|
| 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 |
0.405 |
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