Second-order elastic constants of hexagonal hydroxylapatite (P63) fromab initioquantum mechanics: Comparison between DFT functionals and basis sets-Reference-Cited by-同舟云学术

Second-order elastic constants of hexagonal hydroxylapatite (P63) fromab initioquantum mechanics: Comparison between DFT functionals and basis sets

Published:2017-09-22 Issue:5 Volume:118 Page:e25500
ISSN:0020-7608
Container-title:International Journal of Quantum Chemistry
language:en
Short-container-title:Int J Quantum Chem

Author:

Ulian Gianfranco¹,Valdrè Giovanni¹^ORCID

Affiliation:

1. Dipartimento di Scienze Biologiche, Geologiche e Ambientali, Centro di Ricerche Interdisciplinari di Biomineralogia, Cristallografia e Biomateriali; Università di Bologna “Alma Mater Studiorum” Piazza di Porta San Donato 1; 40126 Bologna Italy

Publisher

Wiley

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Atomic and Molecular Physics, and Optics

Reference59 articles.

1. Single Molecule Investigation of Glycine–Chlorite Interaction by Cross-Correlated Scanning Probe Microscopy and Quantum Mechanics Simulations

2. Nanoscale cross-correlated AFM, Kelvin probe, elastic modulus and quantum mechanics investigation of clay mineral surfaces: The case of chlorite

3. Computational study of the elastic behavior of the 2M1 muscovite-paragonite series

4. Computer simulation of elastic constants of hydroxyapatite and fluorapatite

5. High-pressure proton disorder in brucite

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