Simulation of Chemical Reactions in Solution Using an AB Initio Molecular Orbital-Valence Bond Model

We developed and implemented an algorithm of ab initio intermediate effective operator construction for model spaces spanned by valence-bond-like configuration state functions built from orthogonalized atomic orbitals.

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Electronic Spectrum of Anthracene: An ab-Initio Molecular Orbital Calculation Combined with a Valence Bond Interpretation

The Journal of Physical Chemistry ◽

10.1021/j100045a012 ◽

1995 ◽

Vol 99 (45) ◽

pp. 16558-16565 ◽

Cited By ~ 49

Author(s):

Schmuel Zilberg ◽

Yehuda Haas ◽

Sason Shaik

Keyword(s):

Ab Initio ◽

Electronic Spectrum ◽

Molecular Orbital ◽

Valence Bond ◽

Molecular Orbital Calculation

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Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method: application to an SN2 reaction in water

Journal of Computational Chemistry ◽

10.1002/1096-987x(200012)21:16<1458::aid-jcc4>3.0.co;2-2 ◽

2000 ◽

Vol 21 (16) ◽

pp. 1458-1469 ◽

Cited By ~ 87

Author(s):

Yirong Mo ◽

Jiali Gao

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Valence Bond ◽

Sn2 Reaction ◽

Reaction In Water

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Valence bond reading of ab initio molecular orbital cluster model wavefunctions: the nature of chemical bond in corundum

Journal of Electron Spectroscopy and Related Phenomena ◽

10.1016/s0368-2048(14)80009-1 ◽

1994 ◽

Vol 69 (1) ◽

pp. 65-71 ◽

Cited By ~ 10

Author(s):

A. Clotet ◽

J.M. Ricart ◽

C. Sousa ◽

F. Illas

Keyword(s):

Ab Initio ◽

Chemical Bond ◽

Molecular Orbital ◽

Cluster Model ◽

Valence Bond ◽

Nature Of Chemical Bond

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An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions as Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane

Journal of Chemical Theory and Computation ◽

10.1021/ct800421y ◽

2008 ◽

Vol 5 (1) ◽

pp. 174-185 ◽

Cited By ~ 17

Author(s):

Lingchun Song ◽

Yirong Mo ◽

Jiali Gao

Keyword(s):

Nucleophilic Substitution ◽

Molecular Orbital ◽

Chemical Reactions ◽

Substitution Reaction ◽

Valence Bond ◽

Nucleophilic Substitution Reaction ◽

Effective Hamiltonian

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An Ab Initio Molecular Orbital Study of Valence Bond Isomers of Silabenzene and Phosphabenzene

Phosphorus Sulfur and Silicon and the Related Elements ◽

10.1080/10426500307798 ◽

2003 ◽

Vol 178 (4) ◽

pp. 869-880 ◽

Cited By ~ 4

Author(s):

Issa Yavari ◽

Shoaleh Dehghan ◽

Mahshid Nikpoor-Nezhati

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Valence Bond ◽

Molecular Orbital Study ◽

Orbital Study ◽

Bond Isomers

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Ab Initio and Empirical Valence Bond Model Studies of Proton Transfer in Hydrogen-bonded System in the Bulk and at Interfaces

ECS Meeting Abstracts ◽

10.1149/ma2006-01/36/1229 ◽

2006 ◽

Keyword(s):

Proton Transfer ◽

Ab Initio ◽

Valence Bond ◽

Model Studies ◽

Empirical Valence Bond ◽

Bond Model ◽

Hydrogen Bonded

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Ab Initio Molecular Orbital Study of the Chemical Reactions of Diborane with Ammonia

The Journal of Physical Chemistry ◽

10.1021/j100016a023 ◽

1995 ◽

Vol 99 (16) ◽

pp. 5883-5888 ◽

Cited By ~ 8

Author(s):

Shogo Sakai

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Chemical Reactions ◽

Molecular Orbital Study ◽

Orbital Study

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An empirical valence bond model for constructing global potential energy surfaces for chemical reactions of polyatomic molecular systems

The Journal of Physical Chemistry ◽

10.1021/j100378a052 ◽

1990 ◽

Vol 94 (15) ◽

pp. 5884-5888 ◽

Cited By ~ 130

Author(s):

Yan Tyng. Chang ◽

William H. Miller

Keyword(s):

Potential Energy ◽

Chemical Reactions ◽

Potential Energy Surfaces ◽

Valence Bond ◽

Molecular Systems ◽

Empirical Valence Bond ◽

Bond Model ◽

Energy Surfaces

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