Literature DB >> 17061241

A survey of recent developments in ab initio valence bond theory.

Philippe C Hiberty1, Sason Shaik.   

Abstract

Starting from the 1980s and onwards, Valence Bond theory has been enjoying renaissance that is characterized by the development of a growing number of ab initio methods, and by many applications to chemical reactivity and to the central paradigms of chemistry. Owing the increase of computational power of modern computers and to significant advances in the methodology, valence bond theory begins to offer a sound and attractive alternative to Molecular Orbital theory. This review aims at summarizing the most important developments of ab initio valence bond methods during the last two or three decades, and is primarily devoted to a description of what the various methods can actually achieve within their specific scopes and limitations. Key available softwares are surveyed. Copyright (c) 2006 Wiley Periodicals, Inc.

Year:  2007        PMID: 17061241     DOI: 10.1002/jcc.20478

Source DB:  PubMed          Journal:  J Comput Chem        ISSN: 0192-8651            Impact factor:   3.376


  5 in total

1.  The essential role of charge-shift bonding in hypervalent prototype XeF₂.

Authors:  Benoît Braïda; Philippe C Hiberty
Journal:  Nat Chem       Date:  2013-04-07       Impact factor: 24.427

Review 2.  Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory.

Authors:  Yirong Mo; Peng Bao; Jiali Gao
Journal:  Phys Chem Chem Phys       Date:  2011-03-02       Impact factor: 3.676

3.  On the construction of diabatic and adiabatic potential energy surfaces based on ab initio valence bond theory.

Authors:  Lingchun Song; Jiali Gao
Journal:  J Phys Chem A       Date:  2008-12-18       Impact factor: 2.781

4.  Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-Dichloroethane.

Authors:  Rosendo Valero; Lingchun Song; Jiali Gao; Donald G Truhlar
Journal:  J Chem Theory Comput       Date:  2009-01-01       Impact factor: 6.006

5.  Deciphering the Curly Arrow Representation and Electron Flow for the 1,3-Dipolar Rearrangement between Acetonitrile Oxide and (1S,2R,4S)-2-Cyano-7-oxabicyclo[2.2.1]hept-5-en-2-yl Acetate Derivatives.

Authors:  Abel Idrice Adjieufack; Cyrille Nouhou Nana; Joseph Ketcha-Mbadcam; Ibrahim Mbouombouo Ndassa; Juan Andrés; Mónica Oliva; Vicent Sixte Safont
Journal:  ACS Omega       Date:  2020-08-24
  5 in total

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