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ABSTRACT:
SUBMITTER: Maul J
PROVIDER: S-EPMC7901648 | biostudies-literature | 2020 Oct
REPOSITORIES: biostudies-literature
Maul Jefferson J Ongari Daniele D Moosavi Seyed Mohamad SM Smit Berend B Erba Alessandro A
The journal of physical chemistry letters 20200924 20
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 changes induced by thermal expansion and strain. The complete thermoelastic response of the mechanically flexible metal-organic copper(II) acetylacetonate crystal is determined and discussed in the temperature range 0-300 K ...[more]