Anisotropic displacement parameters from dispersion-corrected DFT methods and their experimental validation by temperature-dependent X-ray diffraction-Reference-Cited by-同舟云学术

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

Published:2015 Issue:38 Volume:17 Page:7414-7422
ISSN:1466-8033
Container-title:CrystEngComm
language:en
Short-container-title:CrystEngComm

Author:

George Janine¹²³,Wang Ai¹²³,Deringer Volker L.¹²³,Wang Ruimin¹²³,Dronskowski Richard¹²³⁴²,Englert Ulli¹²³

Affiliation:

1. Institute of Inorganic Chemistry

2. RWTH Aachen University

3. Aachen 52074, Germany

4. Jülich-Aachen Research Alliance (JARA-HPC)

Abstract

How reliably can anisotropic displacement parameters be derived from theory? Experiments and computations on pentachloropyridine shed new light on this question.

Publisher

Royal Society of Chemistry (RSC)

Subject

Condensed Matter Physics,General Materials Science,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2015/CE/C5CE01219H

Reference59 articles.

1. G. R. Desiraju , Crystal engineering: the design of organic solids , Elsevier , 1989

2. Perspective: Fifty years of density-functional theory in chemical physics

3. The Relevance of Dispersion Interactions for the Stability of Oxide Phases

4. 2D vs. 3D titanium dioxide: Role of dispersion interactions

5. As2O3 Polymorphs: Theoretical Insight into Their Stability and Ammonia Templated Claudetite II Crystallization

Cited by 26 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Temperature-Resolved Anisotropic Displacement Parameters from Theory and Experiment: A Case Study;Crystals;2022-02-18

2. Crystal Structure Evolution of UCl3 from Room Temperature to Melting;JOM;2021-09-24

3. Evaluation of Yttrium Hydride (δ-YH2-x) Thermal Neutron Scattering Laws and Thermophysical Properties;Nuclear Science and Engineering;2021-01-04

4. Impact of fluorination and chlorination on the electronic structure, topology and in-plane ring normal modes of pyridines;Physical Chemistry Chemical Physics;2021

5. Displacement parameters from density-functional theory and their validation in the experimental charge density of tartaric acid;CrystEngComm;2021