XMVB: a program for ab initio nonorthogonal valence bond computations.
about
Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-DichloroethaneBlock-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy SurfacesA Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions.On the Interfragment Exchange in the X-Pol Method.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).Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theoryAn Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane.On the construction of diabatic and adiabatic potential energy surfaces based on ab initio valence bond theory.Dichotomous hydrogen atom transfer vs proton-coupled electron transfer during activation of X-H bonds (X = C, N, O) by nonheme iron-oxo complexes of variable basicityHow valence bond theory can help you understand your (bio)chemical reaction.Multistate Density Functional Theory for Effective Diabatic Electronic Coupling.The nature of the fourth bond in the ground state of C2: the quadruple bond conundrum.Computational evidence that hyperconjugative interactions are not responsible for the anomeric effect.An efficient algorithm for complete active space valence bond self-consistent field calculation.The essential role of charge-shift bonding in hypervalent prototype XeF₂.Halogen Bonds in Novel Polyhalogen Monoanions.The Carbon-Nitrogen Bonds in Ammonium Compounds Are Charge Shift Bonds.Modern ab initio valence bond theory calculations reveal charge shift bonding in protic ionic liquids.A valence bond model for electron-rich hypervalent species: application to SFn (n=1, 2, 4), PF5 , and ClF3.Bonding in Heavier Group 14 Zero-Valent Complexes-A Combined Maximum Probability Domain and Valence Bond Theory Approach.Brønsted acidity of protic ionic liquids: a modern ab initio valence bond theory perspective.Response to "Covalent Bonding and Charge Shift Bonds: Comment on 'The Carbon-Nitrogen Bonds in Ammonium Compounds Are Charge Shift Bonds'".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.Novel methods for configuration interaction and orbital optimization for wave functions containing non-orthogonal orbitals with applications to the chromium dimer and trimer.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.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 application of cholesky decomposition in valence bond calculation.A valence bond view of isocyanides' electronic structureCombined Multistate and Kohn-Sham Density Functional Theory Studies of the Elusive Mechanism of -Dealkylation of -Dimethylanilines Mediated by the Biomimetic Nonheme Oxidant Fe(O)(N4Py)(ClO)
P2860
Q33521728-344A1F74-6B27-4E06-9FA9-39C831A7E4FCQ33719516-FC26B238-D6CA-4FCE-9932-97B42E7F252DQ34037893-1C3EB822-3CAF-4350-9548-6E982E1AEF88Q34070136-F4F5EC9F-FE17-4B59-AE3E-A9AEA72196DCQ36450421-AE06573A-63F8-4121-8D28-FC10E95BF154Q37037306-EAACDA7E-8E54-4541-89F8-681410930777Q37135453-BB5C5C36-AA11-4632-A3F5-5AFAD5599176Q37329344-FA3A8744-822D-4CDF-96D2-6F25CA387520Q37421907-E9D7876A-3BA7-4493-8EDF-17A9BE20374BQ38263462-D4BD1212-C008-409D-AACC-C0EB0F93D7ECQ39719405-0728BE6C-1DE9-40BD-A313-210B89692D3BQ43487165-96A78F41-E265-410C-B4B8-BD4825938C41Q43617320-4F41E76C-CE7D-462C-93FC-B908BD3C99D0Q43892458-DB396BD5-04A9-4A2E-862C-4B10E39A64B9Q45768741-307C6BE0-E720-4B24-8279-E374237165A5Q46371303-2010CAE1-E46D-4C71-88FE-F68BDA0CF49FQ46424916-CFDC5322-51A5-4D7C-9985-1EC9327824D0Q46541954-C75651E8-4B83-4402-9A44-F3BB5BB1F5FAQ46872876-8A1665C2-C903-4A01-A9BF-2C6337F3F7B7Q48056464-54CF119F-FCAA-496C-814D-A307E696F727Q48312069-134E389A-22E6-495A-B74C-2910BB475414Q48370921-83ED7C4D-EE4D-4E7A-A81B-766764AA063EQ48823257-12C8BAA9-4DD4-4BA5-A094-1956F7448A83Q50850602-B1C1F573-73DE-496D-B3C9-3D95A0014BA2Q51008924-06B68CA9-2790-4CD0-8402-4F68981EA852Q51223599-E961BC21-1F69-4156-8DB8-F30B7EE55407Q51268478-7BA2906F-FE82-4E81-90CD-8EC550D0B803Q57483404-FE692BC1-DF43-424A-B82D-FA8901C1E8DFQ58754339-9825A46A-A8C1-44D5-AA49-B3F09896ADAF
P2860
XMVB: a program for ab initio nonorthogonal valence bond computations.
description
2005 nî lūn-bûn
@nan
2005年の論文
@ja
2005年学术文章
@wuu
2005年学术文章
@zh-cn
2005年学术文章
@zh-hans
2005年学术文章
@zh-my
2005年学术文章
@zh-sg
2005年學術文章
@yue
2005年學術文章
@zh
2005年學術文章
@zh-hant
name
XMVB: a program for ab initio nonorthogonal valence bond computations.
@en
XMVB: a program for ab initio nonorthogonal valence bond computations.
@nl
type
label
XMVB: a program for ab initio nonorthogonal valence bond computations.
@en
XMVB: a program for ab initio nonorthogonal valence bond computations.
@nl
prefLabel
XMVB: a program for ab initio nonorthogonal valence bond computations.
@en
XMVB: a program for ab initio nonorthogonal valence bond computations.
@nl
P2093
P356
P1476
XMVB: a program for ab initio nonorthogonal valence bond computations.
@en
P2093
Lingchun Song
Qianer Zhang
P304
P356
10.1002/JCC.20187
P577
2005-04-01T00:00:00Z