Modified genetic algorithm to model crystal structures. I. Benzene, naphthalene and anthracene
Publication
, Journal Article
Bazterra, VE; Ferraro, MB; Facelli, JC
Published in: Journal of Chemical Physics
April 8, 2002
Using a new modified genetic algorithm (MGAC) and knowing the geometry of the individual molecules and an empirical intermolecular potential, it is possible to predict the crystal structures of benzene, naphthalene and anthracene. The success of the method can be attributed to the use of a good genetic representation to construct the crystal structures and the very good performance of the genetic algorithm to locate global minima in complex configuration spaces.
Duke Scholars
Published In
Journal of Chemical Physics
DOI
ISSN
0021-9606
Publication Date
April 8, 2002
Volume
116
Issue
14
Start / End Page
5984 / 5991
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. I. Benzene, naphthalene and anthracene. Journal of Chemical Physics, 116(14), 5984–5991. https://doi.org/10.1063/1.1458547
Bazterra, V. E., M. B. Ferraro, and J. C. Facelli. “Modified genetic algorithm to model crystal structures. I. Benzene, naphthalene and anthracene.” Journal of Chemical Physics 116, no. 14 (April 8, 2002): 5984–91. https://doi.org/10.1063/1.1458547.
Bazterra VE, Ferraro MB, Facelli JC. Modified genetic algorithm to model crystal structures. I. Benzene, naphthalene and anthracene. Journal of Chemical Physics. 2002 Apr 8;116(14):5984–91.
Bazterra, V. E., et al. “Modified genetic algorithm to model crystal structures. I. Benzene, naphthalene and anthracene.” Journal of Chemical Physics, vol. 116, no. 14, Apr. 2002, pp. 5984–91. Scopus, doi:10.1063/1.1458547.
Bazterra VE, Ferraro MB, Facelli JC. Modified genetic algorithm to model crystal structures. I. Benzene, naphthalene and anthracene. Journal of Chemical Physics. 2002 Apr 8;116(14):5984–5991.
Published In
Journal of Chemical Physics
DOI
ISSN
0021-9606
Publication Date
April 8, 2002
Volume
116
Issue
14
Start / End Page
5984 / 5991
Related Subject Headings
- Chemical Physics
- 51 Physical sciences
- 40 Engineering
- 34 Chemical sciences
- 09 Engineering
- 03 Chemical Sciences
- 02 Physical Sciences