Displacement parameters from density-functional theory and their validation in the experimental charge density of tartaric acid-Reference-Cited by-同舟云学术

Displacement parameters from density-functional theory and their validation in the experimental charge density of tartaric acid

Published:2021 Issue:4 Volume:23 Page:1052-1058
ISSN:1466-8033
Container-title:CrystEngComm
language:en
Short-container-title:CrystEngComm

Author:

Mroz Damian¹²³⁴,Wang Ruimin¹²³⁴⁵^ORCID,Englert Ulli¹²³⁴⁵^ORCID,Dronskowski Richard¹²³⁴⁶^ORCID

Affiliation:

1. Institute of Inorganic Chemistry

2. RWTH Aachen University

3. 52056 Aachen

4. Germany

5. Institute of Molecular Science

6. Jülich–Aachen Research Alliance (JARA-HPC)

Abstract

Advanced theory matches advanced experiment: anisotropic displacement parameters for tartaric acid have been calculated in the quasi-harmonic approximation and determined experimentally based on a charge density study.

Funder

Deutsche Forschungsgemeinschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Condensed Matter Physics,General Materials Science,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CE/D0CE01425G

Reference54 articles.

1. Anisotropic displacement parameters from dispersion-corrected DFT methods and their experimental validation by temperature-dependent X-ray diffraction

2. Lattice thermal expansion and anisotropic displacements in 𝜶-sulfur from diffraction experiments and first-principles theory

3. A new tool for validating theoretically derived anisotropic displacement parameters with experiment: directionality of prolate displacement ellipsoids

4. Neutron diffraction measurements and first-principles study of thermal motion of atoms in selectMn+1AXnand binaryMXtransition-metal carbide phases

5. Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations

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