Concepedia
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2014 · 13 citations · 16 references
Vibrational SpectraNatural SciencesSpectroscopyInfrared SpectroscopySpectra-structure CorrelationDft ComputationsFt-raman SpectraComputational ChemistryQuantum ChemistryChemistrySpectroscopic PropertyBiophysicsSpectroscopic Method
16
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
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 98.6K citations
Electron Density, Gradient Expansions, Engineering +14
Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects
Stanislav Miertuš, Eolo Scrocco, J. Tomasi · Chemical Physics · 1981 · 8.8K citations
Direct Utilizaion, Solvent Effects, Physics +8
An approach to computing electrostatic charges for molecules
U. Chandra Singh, Peter A. Kollman · Journal of Computational Chemistry · 1984 · 3.4K citations
Engineering, Computational Chemistry, Chemistry +18
Hydroxylation of chlorzoxazone as a specific probe for human liver cytochrome P-450IIE1
Raimund M. Peter, Ronald Boecker, Philippe Beaune et al. · Chemical Research in Toxicology · 1990 · 535 citations