The molecular orbital description of S_N2 reactions at silicon centres

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Gaussian-Type Functions for Polyatomic Systems. II

1969 • 3,222 citations

Atomic Screening Constants from SCF Functions

1963 • 2,375 citations

Methods in Computational Physics

1964 • 2,231 citations

Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First-Row Atoms

1971 • 2,165 citations

ESCA applied to free molecules

1969 • 2,132 citations

Structure and Mechanism in Organic Chemistry

1953 • 1,447 citations

Methods in Computational Physics

1971 • 1,354 citations

Gaussian basis set for molecular wavefunctions containing second-row atoms

1968 • 482 citations

Structure and mechanism in organic chemistry

1954 • 411 citations

Gaussian Basis Functions for Use in Molecular Calculations. IV. The Representation of Polarization Functions for the First Row Atoms and Hydrogen

1971 • 356 citations

The Meaning and Use of the Arrhenius Activation Energy

1969 • 315 citations

Atomic Negative Ions

1964 • 260 citations

Correlated Orbitals for the Ground State of Heliumlike Systems

1960 • 242 citations

Electronic Structure and Inversion Barrier of Ammonia

1970 • 213 citations

Bond-stretch isomerism and polytopal rearrangements in (CH)5+, (CH)5-, and (CH)4CO

1972 • 211 citations

Organometallic Compounds of the Group IV Elements

1973 • 157 citations

Nuclear magnetic resonance studies on pentacoordinate silicon fluorides

1968 • 143 citations

Ground state self-consistent-field wave functions and molecular properties for the isoelectronic series SiH4, PH3, H2S, and HCl

1970 • 141 citations

SCF-MO Wave Functions for the Hydrogen Fluoride Molecule

1962 • 138 citations

Gaussian basis functions for use in molecular calculations. Contraction of (12s9p) atomic basis sets for the second row atoms

1970 • 126 citations

Isoelectronic Extrapolation of Electron Affinities

1960 • 119 citations

Comparative study of some SN2 reactions through ab initio calculations

1972 • 108 citations

Ab initio calculations on the silicate ion, orthosilicic acid and their L2,3 X-ray spectra

1972 • 87 citations

Inter- and Intra-Atomic Correlation Energies and Theory of Core-Polarization

1960 • 83 citations

Gaussian Basis SCF Calculations for OH−, H2O, NH3, and CH4

1967 • 82 citations

Nucleophilic Substitution at a Saturated Carbon Atom.

1964 • 76 citations

Singlet-triplet energy separation, Walsh-Mulliken diagrams, and singlet d-polarization effects in methylene

1972 • 72 citations

Organometallic compounds of the group IV elements

1972 • 66 citations

The influence of solvation on the calculated activation energy for the reaction CH3F+F?

1972 • 56 citations

A Hartree-Fock SCF calculation of the activation energies for two SN2 reactions

1971 • 54 citations

Atomic electron populations by molecular orbital theory

1968 • 54 citations

Retention and inversion in bimolecular substitution reactions of methane

1969 • 54 citations

Anab initioSCF-LCAO-MO study of the phosphorus pyramidal inversion process in phosphine

1972 • 50 citations

Electronic structure of silane hydride anion (SiH5-) and model studies of inter- and intramolecular exchange in pentacoordinate silicon species. Ab initio investigation

1973 • 48 citations

Heats of Reaction from Hartree—Fock Energies of Closed-Shell Molecules

1967 • 46 citations

Nucleophilic Substitution at a Saturated Carbon Atom

1964 • 44 citations

The electronic structure and stability of CH+5 and CH−5

1970 • 44 citations

Molecular orbital theory of SN2 reactions

1971 • 42 citations

Ab initio calculations of d orbital participation in some sulphur compounds

1969 • 40 citations

AB initio calculation of activation energy for an SN2 reaction

1970 • 38 citations

ab initio LCGO-MO-SCF calculation of the potential energy surface for an SN2 reaction

1970 • 36 citations

Calculs non empiriques sur une r�action SN2 typique

1969 • 35 citations

Electronic structure of carbonium ions. Alkyl cations and protonated hydrocarbons

1968 • 33 citations

Narcissistic reactions

1970 • 29 citations

Double-ζ LCAO SCF MO Calculations for NO2 and OF2

1968 • 28 citations

Concerning the Stability of the Negative Ions<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mo>−</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">Li</mml:mi></mml:mrow><mml:mrow><mml:mo>−</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:…

1968 • 25 citations

AB initio studies of hydrogen exchange and abstraction in the H + CH4 system

1972 • 22 citations

Organic quantum chemistry. XXIV. Theoretical study of the stereochemistry of SE2 and SN2 reactions

1970 • 18 citations

Reaction of H and CH3, radicals with silanes. Evidence for SiH5 radical

1972 • 16 citations

Relativistic changes accompanying molecular formation

1973 • 14 citations

Non-empirical LCAO MO SCF studies on CH5+

1969 • 14 citations

An estimation of the molecular geometry of the transition state of a chemical reaction

1973 • 6 citations

Corrections to: Non-empirical LCAO MO SCF studies on CH+5

1969 • 5 citations

Deleted Work

1955 • 0 citations