Comparative study of the molecular electrostatic potential obtained from different wavefunctions. Reliability of the semiempirical MNDO wavefunction
- 1 May 1990
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 11 (4) , 416-430
- https://doi.org/10.1002/jcc.540110403
Abstract
No abstract availableKeywords
This publication has 65 references indexed in Scilit:
- Development of a model that contains both multipole moments and gaussians for the calculation of molecular electrostatic potentialsInternational Journal of Quantum Chemistry, 1988
- Reproduction of ab initio electrostatic potential with classical fractional point charges.CHEMICAL & PHARMACEUTICAL BULLETIN, 1987
- The inclusion of d-type Gaussian functions in the analytic method for the calculation of electrostatic molecular potentials. Interaction of a proton or a positive muon with carbon monoxideJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1985
- Electrostatic forces in the inhibition of dihydrofolate reductase by methotrexate. A field potential study.CHEMICAL & PHARMACEUTICAL BULLETIN, 1984
- An analytic method for the calculation of electrostatic molecular potentialsJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1983
- Preferred channels for nucleophilic and electrophilic attack from simple molecular potential mapsActa Physica Academiae Scientiarum Hungaricae, 1981
- Determination of partial atomic charges from ab initio molecular electrostatic potentials. Application to formamide, methanol, and formic acidThe Journal of Physical Chemistry, 1978
- A general analysis of noncovalent intermolecular interactionsJournal of the American Chemical Society, 1977
- On the molecular electrostatic potentials obtained from CNDO wave functionsTheoretical Chemistry Accounts, 1975
- Quantum‐mechanical studies of environmental effects on biomolecules II. Hydration sites in purines and pyrimidinesFEBS Letters, 1973