Comparative study of imidazole hydration: Ab initio and electrostatic calculations vs. Cambridge structural database analysis
- 1 October 1990
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 11 (9) , 1038-1046
- https://doi.org/10.1002/jcc.540110906
Abstract
No abstract availableKeywords
This publication has 12 references indexed in Scilit:
- A model for the hydrogen-bond-length probability distributions in the crystal structures of small-molecule components of the nucleic acidsActa crystallographica Section B, Structural science, crystal engineering and materials, 1988
- Molecular electrostatic fields from bond fragmentsInternational Journal of Quantum Chemistry, 1987
- Protonation energies and tautomerism of azoles. Basis set effectsThe Journal of Physical Chemistry, 1986
- A water dimer potential based on a b i n i t i o calculations using Morokuma component analysesThe Journal of Chemical Physics, 1985
- Systematic analysis of structural data as a research technique in organic chemistryAccounts of Chemical Research, 1983
- Theoretical Conformational Analysis of Substituted PhenylbenzoatesMolecular Crystals and Liquid Crystals, 1982
- Simple calculation of electrostatic isopotential maps from bond fragmentsJournal of Computational Chemistry, 1981
- Electrostatic isopotential maps for large biomoleculesInternational Journal of Quantum Chemistry, 1979
- Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic MoleculesThe Journal of Chemical Physics, 1971
- The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errorsMolecular Physics, 1970