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.

Peptide Folding Problem: A Molecular Dynamics Study on Polyalanines Using Different Force Fields

The behavior of polyalanine peptides under the influence of various “force fields” is described and it is shown that Amber99ϕ is the best force field able to generate helical conformations in agreement with experimental data.

Using Molecular Modeling To Understand Some of the More Subtle Aspects of Aromaticity and Antiaromaticity

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

First-principles study of ring to cage structural crossover in small ZnO Clusters

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.

DFT study of the electronic structure of Cubic-SiC nanopores with a c-terminated surface

A study of the dependence of the electronic structure and energetic stability on the chemical surface passivation of cubic porous silicon carbide (pSiC) was performed using density functional theory



Stereochemistry of Organic Compounds

Structure Stereoisomers Symmetry Configuration Properties of Stereoisomers: Stereoisomer Discrimination Separation of Stereoisomers, Resolution, Racemization Heterotopic Ligands and Faces

Advanced organic chemistry

Advanced organic chemistry , Advanced organic chemistry , مرکز فناوری اطلاعات و اطلاع رسانی کشاورزی