Statements (27)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
gptkb:academic
|
| gptkbp:appliesTheory |
gptkb:Schrödinger_equation
|
| gptkbp:fieldOfStudy |
quantum chemistry
|
| gptkbp:focusesOn |
quantum mechanical description of molecules
|
| gptkbp:hasApplication |
drug discovery
molecular modeling quantum simulations materials design |
| gptkbp:hasMethod |
gptkb:density_functional_theory
semi-empirical methods ab initio methods |
| https://www.w3.org/2000/01/rdf-schema#label |
Molecular Quantum Chemistry
|
| gptkbp:importantFor |
spectroscopy
material science drug design reaction mechanisms |
| gptkbp:notableFigure |
gptkb:John_Pople
gptkb:Walter_Kohn gptkb:Per-Olov_Löwdin gptkb:Roald_Hoffmann |
| gptkbp:relatedTo |
computational chemistry
theoretical chemistry |
| gptkbp:studies |
chemical bonding
electronic structure molecular structure |
| gptkbp:bfsParent |
gptkb:MQC
|
| gptkbp:bfsLayer |
7
|