Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate

[Image: see text] A computationally affordable approach, based on quasi-harmonic lattice dynamics, is presented for the quantum-mechanical calculation of thermoelastic moduli of flexible, stimuli-responsive, organic crystals. The methodology relies on the simultaneous description of structural chang...

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Detalles Bibliográficos
Autores principales: Maul, Jefferson, Ongari, Daniele, Moosavi, Seyed Mohamad, Smit, Berend, Erba, Alessandro
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2020
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7901648/
https://www.ncbi.nlm.nih.gov/pubmed/32969662
http://dx.doi.org/10.1021/acs.jpclett.0c02762

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7901648/
https://www.ncbi.nlm.nih.gov/pubmed/32969662
http://dx.doi.org/10.1021/acs.jpclett.0c02762

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