Concepedia
Journal of Molecular Structure · 2004 · 36 citations · 30 references
Organic ChemistryHydrogen BondIntramolecular Hydrogen BondChemistry
30
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
Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
Warren J. Hehre, R. Ditchfield, John A. Pople · The Journal of Chemical Physics · 1972 · 15.5K citations
Electron Density, Organic Molecules, Gaussian Functions +15
The influence of polarization functions on molecular orbital hydrogenation energies
P. C. Hariharan, John A. Pople · Theoretical Chemistry Accounts · 1973 · 15.5K citations
Polarization Functions, Excited State Property, Engineering +9
Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements
Michelle Francl, William J. Pietro, Warren J. Hehre et al. · The Journal of Chemical Physics · 1982 · 8.1K citations
Large Deviations, Engineering, Theoretical Inorganic Chemistry +18