HABIT - a program for predicting the morphology of molecular crystals
| Main Author: | CPC, Mendeley |
|---|---|
| Other Authors: | Clydesdale, G., Docherty, R., Roberts, K.J. |
| Format: | Dataset |
| Terbitan: |
Mendeley
, 1991
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| Subjects: | |
| Online Access: |
https:/data.mendeley.com/datasets/bwbw83ysgr |
Daftar Isi:
- Abstract A FORTRAN program HABIT, which has been developed to aid in morphological predictions of molecular crystals, is described. The program generates a three-dimensional model of the crystal by translating a unit cell along the crystal directions to create a sphere limited by a user-defined radius. By a pairwise summation of the atom-atom interactions between a central molecule and all other molecules inside the sphere, the pogram calculates the lattice, slice and attachment energies. Since the at... Title of program: HABIT Catalogue Id: ABZL_v1_0 Nature of problem The relationship between the internal arrangement of a crystal and its external appearance. Versions of this program held in the CPC repository in Mendeley Data ABZL_v1_0; HABIT; 10.1016/0010-4655(91)90040-R This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)