Ab initio crystal structure predictions for flexible hydrogen‐bonded molecules. Part III. Effect of lattice vibrations
- 17 April 2001
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 22 (8), 816-826
- https://doi.org/10.1002/jcc.1047
Abstract
No abstract availableKeywords
This publication has 27 references indexed in Scilit:
- Dimer or Catemer? Low-Energy Crystal Packings for Small Carboxylic AcidsThe Journal of Physical Chemistry B, 2000
- Toward More Accurate Model Intermolecular Potentials for Organic MoleculesReviews in Computational Chemistry, 2000
- Transferable ab Initio Intermolecular Potentials. 1. Derivation from Methanol Dimer and Trimer CalculationsThe Journal of Physical Chemistry A, 1999
- Three Polymorphs of 2-Amino-5-nitropyrimidine: Experimental Structures and Theoretical PredictionsJournal of the American Chemical Society, 1998
- Coulomb Energy of Polar CrystalsThe Journal of Physical Chemistry B, 1997
- Molecular dynamics with coupling to an external bathThe Journal of Chemical Physics, 1984
- Lattice-dynamical applications to crystallographic problems: consideration of the Brillouin zone samplingActa Crystallographica Section A, 1976
- Consistent Force Field Calculations. II. Crystal Structures, Sublimation Energies, Molecular and Lattice Vibrations, Molecular Conformations, and Enthalpies of AlkanesThe Journal of Chemical Physics, 1970
- The crystal structure of glycerol and its conformationRecueil des Travaux Chimiques des Pays-Bas, 1968
- Thermal Data on Organic Compounds. XIV. Some Heat Capacity, Entropy and Free Energy Data for Cyclic SubstancesJournal of the American Chemical Society, 1934