Combiningab initio techniques with analytical potential functions for structure predictions of large systems: Method and application to crystalline silica polymorphs
- 1 March 1997
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 18 (4) , 463-477
- https://doi.org/10.1002/(sici)1096-987x(199703)18:4<463::aid-jcc2>3.0.co;2-r
Abstract
No abstract availableKeywords
This publication has 26 references indexed in Scilit:
- Application of the New “Integrated MO + MM” (IMOMM) Method to the Organometallic Reaction Pt(PR3)2 + H2 (R = H, Me, t-Bu, and Ph)The Journal of Physical Chemistry, 1996
- IMOMM: A new integrated ab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition statesJournal of Computational Chemistry, 1995
- An examination of a density functional/molecular mechanical coupled potentialJournal of Computational Chemistry, 1995
- Calculation of solvation free energies using a density functional/molecular dynamics coupled potentialThe Journal of Physical Chemistry, 1993
- Powder Neutron Diffraction and 29Si MAS NMR Studies of Siliceous Zeolite-YJournal of Solid State Chemistry, 1993
- Fully optimized contracted Gaussian basis sets for atoms Li to KrThe Journal of Chemical Physics, 1992
- A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulationsJournal of Computational Chemistry, 1990
- Conformation of ethylene glycol and phase change in silica sodaliteThe Journal of Physical Chemistry, 1988
- A combined ab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl− exchange reaction and gas phase protonation of polyethersJournal of Computational Chemistry, 1986
- Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular modelJournal of the American Chemical Society, 1985