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- Q7906479 subject Q8465436.
- Q7906479 abstract "In molecular mechanics, VALBOND is a method for computing the angle bending energy that is based on valence bond theory. It is based on orbital strength functions, which are maximized when the hybrid orbitals on the atom are orthogonal. The hybridization of the bonding orbitals are obtained from empirical formulas based on Bent's rule, which relates the preference towards p character with electronegativity.The VALBOND functions are suitable for describing the energy of bond angle distortion not only around the equilibrium angles, but also at very large distortions. This represents an advantage over the simpler harmonic oscillator approximation used by many force fields, and allows the VALBOND method to handle hypervalent molecules and transition metal complexes. The VALBOND energy term has been combined with force fields such as CHARMM and UFF to provide a complete functional form that includes also bond stretching, torsions, and non-bonded interactions.".
- Q7906479 wikiPageWikiLink Q1344441.
- Q7906479 wikiPageWikiLink Q190070.
- Q7906479 wikiPageWikiLink Q215067.
- Q7906479 wikiPageWikiLink Q238156.
- Q7906479 wikiPageWikiLink Q2429694.
- Q7906479 wikiPageWikiLink Q274511.
- Q7906479 wikiPageWikiLink Q4890304.
- Q7906479 wikiPageWikiLink Q517973.
- Q7906479 wikiPageWikiLink Q547605.
- Q7906479 wikiPageWikiLink Q556957.
- Q7906479 wikiPageWikiLink Q610001.
- Q7906479 wikiPageWikiLink Q78974.
- Q7906479 wikiPageWikiLink Q8465436.
- Q7906479 wikiPageWikiLink Q902642.
- Q7906479 comment "In molecular mechanics, VALBOND is a method for computing the angle bending energy that is based on valence bond theory. It is based on orbital strength functions, which are maximized when the hybrid orbitals on the atom are orthogonal.".
- Q7906479 label "VALBOND".