An application of the reaction field theory to hydrated metal cations in the framework of the MNDO, AM1, and PM3 methods
- 1 March 1995
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 16 (3) , 378-384
- https://doi.org/10.1002/jcc.540160311
Abstract
No abstract availableKeywords
This publication has 28 references indexed in Scilit:
- Multicavity reaction field method for the solvent effect description in flexible molecular systemsThe Journal of Physical Chemistry, 1993
- Structure and dynamics of hydrated ionsChemical Reviews, 1993
- Microscopic medium effects on a chemical reaction. A theoretical study of decarboxylation catalyzed by cyclodextrins as an enzyme modelJournal of the American Chemical Society, 1993
- An AM1-SCRF approach to the study of changes in molecular properties induced by solventThe Journal of Physical Chemistry, 1993
- Incorporation of hydration effects within the semiempirical molecular orbital framework. AM1 and MNDO results for neutral molecules, cations, anions, and reacting systemsJournal of the American Chemical Society, 1992
- Metal substitution and the active site of carbonic anhydraseJournal of the American Chemical Society, 1992
- Ab initio study of the hydration of carbon dioxide by carbonic anhydrase. A comparison between the Lipscomb and Lindskog mechanismsJournal of the American Chemical Society, 1992
- Medium Effects on the Molecular Electronic Structure. III. Quantum-Chemical Analysis of Solvent-Induced 13C NMR Chemical Shift Changes of Some Polyene CompoundsBulletin of the Chemical Society of Japan, 1990
- A simple method for the calculation of hydration enthalpies of polar molecules with arbitrary shapesThe Journal of Physical Chemistry, 1987
- Effective ionic radii in oxides and fluoridesActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1969