New Class IV Charge Model for Extracting Accurate Partial Charges from Wave Functions
- 12 February 1998
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 102 (10), 1820-1831
- https://doi.org/10.1021/jp972682r
Abstract
No abstract availableKeywords
This publication has 47 references indexed in Scilit:
- The MIDI! basis set for quantum mechanical calculations of molecular geometries and partial chargesTheoretical Chemistry Accounts, 1996
- Importance of Polarization for Dipolar Solutes in Low-Dielectric Media: 1,2-Dichloroethane and Water in CyclohexaneJournal of the American Chemical Society, 1995
- General Semiempirical Quantum Mechanical Solvation Model for Nonpolar Solvation Free Energies. n-HexadecaneJournal of the American Chemical Society, 1995
- Computational AlchemyAnnual Review of Physical Chemistry, 1992
- Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validationCanadian Journal of Chemistry, 1992
- Approximate density functional theory as a practical tool in molecular energetics and dynamicsChemical Reviews, 1991
- Semianalytical treatment of solvation for molecular mechanics and dynamicsJournal of the American Chemical Society, 1990
- Bond indices and valencyJ. Chem. Soc., Dalton Trans., 1973
- The dipole moment of the CH bond in benzene derivatives from infrared intensitiesSpectrochimica Acta, 1964
- Reduction potentials of various aromatic hydrocarbons and their univalent anionsRecueil des Travaux Chimiques des Pays-Bas, 1956