Cargando…

Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy

Molecular crystal structures, thermodynamics, and mechanical properties can vary substantially with temperature, and predicting these temperature-dependencies correctly is important for many practical applications in the pharmaceutical industry and other fields. However, most electronic structure pr...

Descripción completa

Detalles Bibliográficos
Autores principales: Heit, Yonaton N., Nanda, Kaushik D., Beran, Gregory J. O.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5952317/
https://www.ncbi.nlm.nih.gov/pubmed/29861980
http://dx.doi.org/10.1039/c5sc03014e

Ejemplares similares