The structure and energetics of glycine polymorphs based on first principles simulation using density functional theory
| Autor: | Jan Andzelm, C. S. Ewig, J.-R. Hill, Bernard Delley, Clive M. Freeman |
|---|---|
| Rok vydání: | 1998 |
| Předmět: |
Quantitative Biology::Biomolecules
Chemistry Energetics Metals and Alloys Thermodynamics General Chemistry Crystal structure Quantitative Biology::Genomics Catalysis Surfaces Coatings and Films Electronic Optical and Magnetic Materials Crystallography chemistry.chemical_compound Lattice (order) Zwitterion Physics::Atomic and Molecular Clusters Materials Chemistry Ceramics and Composites Density functional theory |
| Zdroj: | Chemical Communications. :2455-2456 |
| ISSN: | 1364-548X 1359-7345 |
| Popis: | Density functional theory (DFT) calculations for the crystal structures of polymorphs of the glycine zwitterion are reported; with unit cell parameters constrained at experimentally determined values, energy minimized configurations for three known glycine polymorphs are in good agreement with crystallographically determined structures, and the calculated energies are in qualitative agreement with observed lattice stabilities. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|