Concepedia
Chemical Physics Letters · 1993 · 247 citations · 43 references
Natural SciencesChemistryPhysicsComputational ChemistryPhysical ChemistryQuantum ChemistryAb Initio MethodsCluster ChemistryCluster CompoundsCoupled Cluster TheoryHydrogen AtomCluster Bonding ModelsCluster ReactivityStructural Characterization Of Clusters
43
Comparison of simple potential functions for simulating liquid water
William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura et al. · The Journal of Chemical Physics · 1983 · 42.1K citations
Natural Sciences, Chemistry, Physics +17
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
Thom H. Dunning · The Journal of Chemical Physics · 1989 · 31.7K citations
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
Samuel Francis Boys, Fernando Bernardi · Molecular Physics · 1970 · 22K citations
Natural Sciences, Chemistry, Physics +10
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 · 15.8K citations
Natural Sciences, Chemistry, Physics +16
Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions
Rick A. Kendall, Thom H. Dunning, Robert J. Harrison · The Journal of Chemical Physics · 1992 · 15.5K citations