Modified genetic algorithm to model crystal structures. II. Determination of a polymorphic structure of benzene using enthalpy minimization
Publication
, Journal Article
Bazterra, VE; Ferraro, MB; Facelli, JC
Published in: Journal of Chemical Physics
April 8, 2002
A previous study demonstrated that the Modified Genetic Algorithm for Crystal and Cluster (MGAC) procedure is able to predict the crystal structure of small organic aromatic compounds using the rigid molecule approximation and an empirical potential function. The present work shows that it is possible to predict crystalline structures at high pressure by modifying the MGAC method to minimize the enthalpy instead of the energy as fitness criteria in the GA procedure.
Duke Scholars
Published In
Journal of Chemical Physics
DOI
ISSN
0021-9606
Publication Date
April 8, 2002
Volume
116
Issue
14
Start / End Page
5992 / 5995
Related Subject Headings
- Chemical Physics
- 51 Physical sciences
- 40 Engineering
- 34 Chemical sciences
- 09 Engineering
- 03 Chemical Sciences
- 02 Physical Sciences
Citation
APA
Chicago
ICMJE
MLA
NLM
Bazterra, V. E., Ferraro, M. B., & Facelli, J. C. (2002). Modified genetic algorithm to model crystal structures. II. Determination of a polymorphic structure of benzene using enthalpy minimization. Journal of Chemical Physics, 116(14), 5992–5995. https://doi.org/10.1063/1.1458548
Bazterra, V. E., M. B. Ferraro, and J. C. Facelli. “Modified genetic algorithm to model crystal structures. II. Determination of a polymorphic structure of benzene using enthalpy minimization.” Journal of Chemical Physics 116, no. 14 (April 8, 2002): 5992–95. https://doi.org/10.1063/1.1458548.
Bazterra VE, Ferraro MB, Facelli JC. Modified genetic algorithm to model crystal structures. II. Determination of a polymorphic structure of benzene using enthalpy minimization. Journal of Chemical Physics. 2002 Apr 8;116(14):5992–5.
Bazterra, V. E., et al. “Modified genetic algorithm to model crystal structures. II. Determination of a polymorphic structure of benzene using enthalpy minimization.” Journal of Chemical Physics, vol. 116, no. 14, Apr. 2002, pp. 5992–95. Scopus, doi:10.1063/1.1458548.
Bazterra VE, Ferraro MB, Facelli JC. Modified genetic algorithm to model crystal structures. II. Determination of a polymorphic structure of benzene using enthalpy minimization. Journal of Chemical Physics. 2002 Apr 8;116(14):5992–5995.
Published In
Journal of Chemical Physics
DOI
ISSN
0021-9606
Publication Date
April 8, 2002
Volume
116
Issue
14
Start / End Page
5992 / 5995
Related Subject Headings
- Chemical Physics
- 51 Physical sciences
- 40 Engineering
- 34 Chemical sciences
- 09 Engineering
- 03 Chemical Sciences
- 02 Physical Sciences