The role of d-orbitals in predicting accurate geometries Using ab initio molecular orbital methods

Atomic Screening Constants from SCF Functions

1963 • 2,375 citations

Internal rotation in molecules

1974 • 372 citations

Theoretical studies of hydrogen-bonded dimers. Complexes involving HF, H2O, NH3, CH1, H2S, PH3, HCN, HNC, HCP, CH2NH, H2CS, H2CO, CH4, CF3,H, C2H2, C2H4, C6H6, F- and H3O+

1975 • 365 citations

One-Center Basis Set SCF MO's. III. H2O, H2S, and HCl

1964 • 198 citations

A theoretical interpretation of the bonding, and the photoelectron and ultra-violet spectra of sulphur dioxide

1971 • 143 citations

Simple basis sets for molecular wavefunctions containing atoms from Z = 2 to Z = 54

1974 • 121 citations

Ab initio SCF-MO calculations of thiomethyl anion. Polarization in stabilization of carbanions

1975 • 80 citations

Hydrogen bonds involving sulfur. I. Hydrogen sulfide dimer

1971 • 55 citations

Ab initio SCF-MO calculations on carbanions. Methyl, ethyl, vinyl, and ethynyl anions

1975 • 46 citations

Ab initio MO-SCF study of ethylene episulfide, episulfoxide, and episulfone

1975 • 43 citations

Hypervalent molecules sulfurane (SH4) and persulfurane (SH6)

1975 • 42 citations

Gaussian expansions of minimal STO basis for calculations in molecular quantum mechanics

1969 • 37 citations

Electronic structure and inversion barrier of phosphine. An ab initio SCF–LCAO–MO study

1969 • 31 citations

Ab initiovalence bond calculations

1975 • 30 citations

The Photoelectron Spectra of NSCl, NSF and NSF₃

1972 • 29 citations

AB initio calculations for the 3d-exponent of phosphorus and sulphur

1970 • 28 citations

The photoelectron spectrum of thiazyl fluoride (NSF)

1971 • 28 citations

Structure of tetracoordinated sulphur compounds. Model calculations on SH4 and SF2H2

1976 • 18 citations

Non-empirical LCAO-MO-SCF calculations of the electronic structure of SiF2

1973 • 15 citations

Theoretical predictions of the molecular structure of sulphur tetrafluoride

1975 • 15 citations

Effects of outer-shell orbitals on the hartree-fock energies

1974 • 14 citations

Calculated vibrational spectra of weak hydrogen bonds

1974 • 13 citations

Basis set dependence of ab initio geometry predictions for AB4 molecules

1976 • 13 citations

Comparison of Some Calculations on H2O and H2S

1965 • 10 citations

Gas phase acidities of CH bonds adjacent to oxygen and to sulphur

1973 • 9 citations