Transferable ab Initio Intermolecular Potentials. 2. Validation and Application to Crystal Structure Prediction
- 1 December 1999
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 103 (48) , 9883-9890
- https://doi.org/10.1021/jp991640v
Abstract
No abstract availableKeywords
This publication has 29 references indexed in Scilit:
- Transferable ab Initio Intermolecular Potentials. 1. Derivation from Methanol Dimer and Trimer CalculationsThe Journal of Physical Chemistry A, 1999
- Ab initio prediction of molecular crystal structuresCurrent Opinion in Solid State and Materials Science, 1998
- Hypothetical Crystal Structures of Benzene at 0 and 30 kbarActa crystallographica Section B, Structural science, crystal engineering and materials, 1998
- Coulomb Energy of Polar CrystalsThe Journal of Physical Chemistry B, 1997
- Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic LiquidsJournal of the American Chemical Society, 1996
- Conformational dependence of the molecular charge distribution and its influence on intermolecular interactionsJournal of the Chemical Society, Faraday Transactions, 1996
- Towards a Grammar of Crystal PackingChemistry of Materials, 1994
- Atomic charges for variable molecular conformationsJournal of the American Chemical Society, 1992
- Structure of the α-phase of solid methanolMolecular Physics, 1989
- Hydrogen bond studies. CXIII. The crystal structure of ethanol at 87 KActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1976