• Facets (new session)
• Description
• Metadata
• Settings
  • Rule: ActivityStreamsMapasEquivalentb3sb3sifpdbprdf-labelfacetshttp://dbpedia.org/resource/inference/rules/dbpedia#http://dbpedia.org/resource/inference/rules/opencyc#http://dbpedia.org/resource/inference/rules/umbel#http://dbpedia.org/resource/inference/rules/yago#http://dbpedia.org/schema/property_rules#http://www.ontologyportal.org/inference/rules/SUMO#http://www.ontologyportal.org/inference/rules/WordNet#http://www.w3.org/2002/07/owl#ldpoplwebskos-transurn:det:rdf:labelvirtrdf-labelvirtrdf-urlNone
    
  • Inverse Functional Properties: Disabled (fastest) Apply to subjects only Apply to objects only Apply to both subjects and objects
  • "Same As": Disabled (fastest) Apply to subjects only Apply to objects only Apply to both subjects and objects (recommended) Apply to subjects, objects and predicates (not recommended on big datasets) Apply to predicates only (special use cases only)

About: Semiclassical transition state theory     Goto   Sponge   NotDistinct   Permalink

An Entity of Type : owl:Thing, within Data Space : dbpedia.org associated with source document(s)

Semiclassical Transition State Theory (SCTST) is an efficient chemical rate theory, which aims to calculate accurate rate constants of chemical reactions, including nuclear quantum effects such as tunnelling, from ab initio quantum chemistry. The method makes use of the semiclassical WKB wavefunction, Bohr-sommerfeld theory and vibrational perturbation theory to derive an analytical relation for the probability of a particle transmitting through a potential barrier at some energy, E. It was first developed by Bill Miller and coworkers in the 1970's, and has been further developed to allow for application to larger systems and using more accurate potentials.