Concepedia
Journal of Molecular Structure THEOCHEM · 2010 · 57 citations · 14 references
EngineeringReliable MethodPhysicsUv-vis SpectroscopyOptical PropertiesSpectroscopyNatural SciencesApplied PhysicsUv–visible SpectraAbsorption SpectroscopyQuantum ChemistryTd-dft TransitionsMolecular SpectroscopySpectroscopic Method
14
Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke · The Journal of Chemical Physics · 1993 · 101.1K citations
Electron Density, Chemical Thermodynamics, Engineering +13
Toward reliable density functional methods without adjustable parameters: The PBE0 model
Carlo Adamo, Vincenzo Barone · The Journal of Chemical Physics · 1999 · 18.3K citations
Numerical Analysis, Engineering, Computational Chemistry +17
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
Vincenzo Barone, Maurizio Cossi · The Journal of Physical Chemistry A · 1998 · 9.7K citations
Engineering, Computational Chemistry, Chemistry +19
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
James J. P. Stewart · Journal of Molecular Modeling · 2007 · 3.6K citations · Full text
Molecular mechanics. The MM3 force field for hydrocarbons. 1
Norman L. Allinger, Y. Yuh, Jenn Huei Lii · Journal of the American Chemical Society · 1989 · 2.8K citations
Chemical Engineering, Molecular Sciences, Engineering +15