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Ab Initio Crystal Structure Predictions for Flexible Hydrogen-Bonded Molecules

✍ Scribed by Mooij, Wijnand T. M.; van Eijck, Bouke P.; Kroon, Jan


Book ID
121286194
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
85 KB
Volume
122
Category
Article
ISSN
0002-7863

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Ab initio crystal structure predictions
✍ Bouke P. van Eijck; Wijnand T. M. Mooij; Jan Kroon πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons 🌐 English βš– 213 KB

## Abstract A method is described to perform __ab initio__ energy minimization for crystals of flexible molecules. The intramolecular energies and forces are obtained directly from __ab initio__ calculations, whereas the intermolecular contributions follow from a potential that had been parameteriz

Ab initio crystal structure predictions
✍ Bouke P. van Eijck πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons 🌐 English βš– 213 KB

## Abstract In crystal structure predictions possible structures are usually ranked according to static energy. Here, this criterion has been replaced by the free energy at any temperature. The effects of harmonic lattice vibrations were found by standard lattice‐dynamical calculations, including a

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✍ Panagiotis G. Karamertzanis; Constantinos C. Pantelides πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 356 KB

## Abstract A new methodology for the prediction of molecular crystal structures using only the atomic connectivity of the molecule under consideration is presented. The approach is based on the global minimization of the lattice enthalpy of the crystal. The modeling of the electrostatic interactio