Crystal Structure Prediction from First Principles: The Crystal Structures of Glycine.
Publication
, Journal Article
Lund, AM; Pagola, GI; Orendt, AM; Ferraro, MB; Facelli, JC
Published in: Chem Phys Lett
April 17, 2015
Here we present the results of our unbiased searches of glycine polymorphs obtained using the Genetic Algorithms search implemented in Modified Genetic Algorithm for Crystals coupled with the local optimization and energy evaluation provided by Quantum Espresso. We demonstrate that it is possible to predict the crystal structures of a biomedical molecule using solely first principles calculations. We were able to find all the ambient pressure stable glycine polymorphs, which are found in the same energetic ordering as observed experimentally and the agreement between the experimental and predicted structures is of such accuracy that the two are visually almost indistinguishable.
Duke Scholars
Published In
Chem Phys Lett
DOI
ISSN
0009-2614
Publication Date
April 17, 2015
Volume
626
Start / End Page
20 / 24
Location
Netherlands
Related Subject Headings
- Chemical Physics
- 51 Physical sciences
- 34 Chemical sciences
- 10 Technology
- 03 Chemical Sciences
- 02 Physical Sciences
Citation
APA
Chicago
ICMJE
MLA
NLM
Lund, A. M., Pagola, G. I., Orendt, A. M., Ferraro, M. B., & Facelli, J. C. (2015). Crystal Structure Prediction from First Principles: The Crystal Structures of Glycine. Chem Phys Lett, 626, 20–24. https://doi.org/10.1016/j.cplett.2015.03.015
Lund, Albert M., Gabriel I. Pagola, Anita M. Orendt, Marta B. Ferraro, and Julio C. Facelli. “Crystal Structure Prediction from First Principles: The Crystal Structures of Glycine.” Chem Phys Lett 626 (April 17, 2015): 20–24. https://doi.org/10.1016/j.cplett.2015.03.015.
Lund AM, Pagola GI, Orendt AM, Ferraro MB, Facelli JC. Crystal Structure Prediction from First Principles: The Crystal Structures of Glycine. Chem Phys Lett. 2015 Apr 17;626:20–4.
Lund, Albert M., et al. “Crystal Structure Prediction from First Principles: The Crystal Structures of Glycine.” Chem Phys Lett, vol. 626, Apr. 2015, pp. 20–24. Pubmed, doi:10.1016/j.cplett.2015.03.015.
Lund AM, Pagola GI, Orendt AM, Ferraro MB, Facelli JC. Crystal Structure Prediction from First Principles: The Crystal Structures of Glycine. Chem Phys Lett. 2015 Apr 17;626:20–24.
Published In
Chem Phys Lett
DOI
ISSN
0009-2614
Publication Date
April 17, 2015
Volume
626
Start / End Page
20 / 24
Location
Netherlands
Related Subject Headings
- Chemical Physics
- 51 Physical sciences
- 34 Chemical sciences
- 10 Technology
- 03 Chemical Sciences
- 02 Physical Sciences