The Molecular Mechanics of Quantized Valence Bonds

  title={The Molecular Mechanics of Quantized Valence Bonds},
  author={Vernon G. S. Box},
  journal={Molecular modeling annual},
  • V. Box
  • Published 28 March 1997
  • Chemistry, Physics
  • Molecular modeling annual
A new force field, Quantized Valence Bonds′ Molecular Mechanics (QVBMM) has been included in the molecular modeling program STR3DI.EXE. The QVBMM force field successfully embraces and implements all of the pivotal concepts in VSEPR theory and uniquely integrates lone pairs into molecular mechanics. QVBMM facilitates a detailed analysis of the stereo-electronic effects that contribute to the structural and conformational preferences of organic molecules in their ground states, including those… 

Deductive molecular mechanics of four-coordinated carbon allotropes.

The approach demonstrates numerical accuracy comparable to that of density-functional theory, but achieved with dramatically lower computational costs and fairly reproduces spatial and electronic structure as well as mechanical properties of carbon allotropes.

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π-Electron delocalization exerts one of the most significant structure or energy influences in organic chemistry. Apart from determining the shapes of alkenes and alkynes, the planarity of aromatic

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The obtained electronic structure of the clusters before and after applying the many-body GW corrections evidence a size-induced redshift originating from the ring to cage structural crossover in the system, which may indicate the existence of a metastable structure for large ZNO nanostructures, different from the bulk ZnO structure.

Relative stability of diamond and graphite as seen through bonds and hybridizations.

This work considers an analytical model to gain fundamental insight into the reasons for the quasi-degeneracy of diamond and graphite despite their extremely different covalent bonding patterns and derives the allotropes' relative energies.

Analysis of the supramolecular structures of Sb(III) and Sb(V) catecholate complexes from the viewpoint of ligand solid angles

The ligand solid angle approach has been successfully applied to the analysis of the catecholate complexes of Sb(III) and Sb(V). The Sb(III) complexes possess an electron lone pair that influences

The intercalation of DNA double helices with doxorubicin and nogalamycin.

  • V. Box
  • Chemistry
    Journal of molecular graphics & modelling
  • 2007



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