Combining quantum wavepacketab initiomolecular dynamics with QM/MM and QM/QM techniques: Implementation blendingONIOMand empirical valence bond theory

2008 ◽  
Vol 129 (5) ◽  
pp. 054109 ◽  
Author(s):  
Isaiah Sumner ◽  
Srinivasan S. Iyengar
Keyword(s):  
Valence Bond ◽  
Valence Bond Theory ◽  
Empirical Valence Bond ◽  
Bond Theory

scholarly journals Empirical Valence Bond Theory Studies of the CH4 + Cl → CH3 + HCl Reaction

2015 ◽  
Vol 119 (37) ◽  
pp. 9590-9598 ◽  
Author(s):  
Balázs Hornung ◽  
Jeremy N. Harvey ◽  
Thomas J. Preston ◽  
Greg T. Dunning ◽  
Andrew J. Orr-Ewing
Keyword(s):  
Valence Bond ◽  
Valence Bond Theory ◽  
Empirical Valence Bond ◽  
Bond Theory

scholarly journals The electronic structure of carbones revealed: insights from valence bond theory

2021 ◽  
Vol 23 (5) ◽  
pp. 3327-3334
Author(s):  
Remco W. A. Havenith ◽  
Ana V. Cunha ◽  
Johannes E. M. N. Klein ◽  
Francesca Perolari ◽  
Xintao Feng
Keyword(s):  
Electronic Structure ◽  
Valence Bond ◽  
Carbon Suboxide ◽  
Valence Bond Theory ◽  
Bond Theory

Valence bond theory reveals the nature of the OC–C bond in carbon suboxide and related allene compounds.

ChemInform Abstract: Study of the Electronic States of the Benzene Molecule Using Spin- Coupled Valence Bond Theory.

ChemInform ◽  
2010 ◽  
Vol 26 (7) ◽  
pp. no-no
Author(s):  
E. C. DA SILVA ◽  
J. GERRATT ◽  
D. L. COOPER ◽  
M. RAIMONDI
Keyword(s):  
Valence Bond ◽  
Electronic States ◽  
Benzene Molecule ◽  
Valence Bond Theory ◽  
Bond Theory
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