Computer Simulation to Predict Possible Crystal Polymorphs
- 1 January 1998
- book chapter
- Published by Wiley in Reviews in Computational Chemistry
Abstract
No abstract availableKeywords
This publication has 109 references indexed in Scilit:
- Fast lookup tables for interatomic interactionsJournal of Computational Chemistry, 1996
- Ab initio prediction of polymorphsJournal of Crystal Growth, 1996
- Simultaneous calculation of the equilibrium atomic structure and its electronic ground state using density-functional theoryComputer Physics Communications, 1994
- The crystal structure of quinacridone: an archetypal pigmentJournal of the Chemical Society, Chemical Communications, 1994
- Molecular self-assemblies. 2. A computational method for the prediction of the structure of one-dimensional screw, glide, and inversion molecular aggregates and implications for the packing of molecules in monolayers and crystalsJournal of the American Chemical Society, 1994
- A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP modelThe Journal of Physical Chemistry, 1993
- Charge equilibration for molecular dynamics simulationsThe Journal of Physical Chemistry, 1991
- A novel method for calculating the structure of small-molecule chains on polymeric templatesThe Journal of Physical Chemistry, 1987
- Determination of partial atomic charges from ab initio molecular electrostatic potentials. Application to formamide, methanol, and formic acidThe Journal of Physical Chemistry, 1978
- Packing analysis of carbohydrates and polysaccharides. I. MonosaccharidesActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1972