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- VALBOND 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.".
- VALBOND wikiPageID "11151209".
- VALBOND wikiPageLength "6091".
- VALBOND wikiPageOutDegree "14".
- VALBOND wikiPageRevisionID "631438340".
- VALBOND wikiPageWikiLink Ab_initio_quantum_chemistry_methods.
- VALBOND wikiPageWikiLink Bents_rule.
- VALBOND wikiPageWikiLink CHARMM.
- VALBOND wikiPageWikiLink Category:Force_fields.
- VALBOND wikiPageWikiLink Complex_(chemistry).
- VALBOND wikiPageWikiLink Coordination_complex.
- VALBOND wikiPageWikiLink Electronegativity.
- VALBOND wikiPageWikiLink Force_field_(chemistry).
- VALBOND wikiPageWikiLink Harmonic_oscillator.
- VALBOND wikiPageWikiLink Hypervalent_molecule.
- VALBOND wikiPageWikiLink Molecular_mechanics.
- VALBOND wikiPageWikiLink Orbital_hybridisation.
- VALBOND wikiPageWikiLink Orthogonality.
- VALBOND wikiPageWikiLink Three-center_four-electron_bond.
- VALBOND wikiPageWikiLink Valence_bond_theory.
- VALBOND wikiPageWikiLinkText "VALBOND".
- VALBOND hasPhotoCollection VALBOND.
- VALBOND wikiPageUsesTemplate Template:Reflist.
- VALBOND subject Category:Force_fields.
- VALBOND hypernym Method.
- VALBOND type Software.
- VALBOND type Dynamic.
- VALBOND type Field.
- VALBOND 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.".
- VALBOND label "VALBOND".
- VALBOND sameAs m.02r1qn4.
- VALBOND sameAs Q7906479.
- VALBOND sameAs Q7906479.
- VALBOND wasDerivedFrom VALBOND?oldid=631438340.
- VALBOND isPrimaryTopicOf VALBOND.