The ab initio gradient revolution in structural chemistry: The importance of local molecular geometries and the efficacy of joint quantum mechanical and experimental procedures
- 1 July 1983
- journal article
- Published by Elsevier in Journal of Molecular Structure
- Vol. 100, 51-73
- https://doi.org/10.1016/0022-2860(83)90083-2
Abstract
No abstract availableThis publication has 80 references indexed in Scilit:
- Molecular orbital constrained electron diffraction studies. 4. Conformational analysis of the methyl ester of glycineJournal of the American Chemical Society, 1982
- Ab initiostudies of structural features not easily amenable to experiment. 18. Conformational analysis and molecular structure of glycine methyl esterJournal of Computational Chemistry, 1981
- Theory versus experiment: the case of glycineJournal of the American Chemical Society, 1980
- Structure determination of 1-butene by gas electron diffraction, microwave spectroscopy, molecular mechanics, and molecular orbital constrained electron diffractionJournal of the American Chemical Society, 1980
- Individual CH bond strengths in simple organic compounds: effects of conformation and substitutionChemical Society Reviews, 1978
- The structure of bovine trypsin : Electron density maps of the inhibited enzyme at 5 Å and at 2·7 Å resolutionJournal of Molecular Biology, 1974
- CH stretching frequencies, bond lengths and dissociation energiesSpectrochimica Acta Part A: Molecular Spectroscopy, 1973
- Refinement of protein conformations using a macromolecular energy minimization procedureJournal of Molecular Biology, 1969
- Proton Magnetic Resonance Studies of the Hydrogen-Bonding Properties of Several HydrazinesJournal of the American Chemical Society, 1964
- Further studies on the conformation of acetylcholineBiochimica et Biophysica Acta, 1963