Theoretically derived thermodynamic properties can be improved by the refinement of low-frequency modes against X-ray diffraction data-Reference-Cited by-同舟云学术

Theoretically derived thermodynamic properties can be improved by the refinement of low-frequency modes against X-ray diffraction data

Published:2021 Issue:74 Volume:57 Page:9370-9373
ISSN:1359-7345
Container-title:Chemical Communications
language:en
Short-container-title:Chem. Commun.

Author:

Hoser Anna A.¹^ORCID,Sztylko Marcin¹,Trzybiński Damian¹^ORCID,Madsen Anders Ø.²^ORCID

Affiliation:

1. Biological and Chemical Research Centre, Faculty of Chemistry, University of Warsaw, Żwirki i Wigury 101, 02-089 Warszawa, Poland

2. Department of Pharmacy, University of Copenhagen, Universitetsparken 2, Copenhagen 2100, Denmark

Abstract

Herein, a framework for the estimation of the thermodynamic properties of molecular crystals via the refinement of frequencies from density functional theory calculations against X-ray diffraction data is presented.

Funder

Fundacja na rzecz Nauki Polskiej

Publisher

Royal Society of Chemistry (RSC)

Subject

Materials Chemistry,Metals and Alloys,Surfaces, Coatings and Films,General Chemistry,Ceramics and Composites,Electronic, Optical and Magnetic Materials,Catalysis

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CC/D1CC02608A

Reference29 articles.

1. Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea

2. Thermodynamic Properties of Molecular Crystals Calculated within the Quasi-Harmonic Approximation

3. H.Kawaji , in Handbook of Advanced Ceramics , ed. S. Somiya , Academic Press , Oxford , 2nd edn, 2013 , pp. 447–454

4. High-temperature adiabatic calorimeter for constant-volume heat capacity measurements of compressed gases and liquids

5. Intermolecular anharmonicity in molecular crystals: interplay between experimental low-frequency dynamics and quantum quasi-harmonic simulations of solid purine

Cited by 7 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. Unveiling the Nature of Chemical Bonds in Real Space;Journal of the American Chemical Society;2024-07-18

2. Current developments and trends in quantum crystallography;Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials;2024-06-18

3. On the importance of low-frequency modes in predicting pressure-induced phase transitions;Physical Chemistry Chemical Physics;2024

4. Enhancing hydrogen positions in X-ray structures of transition metal hydride complexes with dynamic quantum crystallography;IUCrJ;2023-11-22

5. Dynamic quantum crystallography – where are we now?;Acta Crystallographica Section A Foundations and Advances;2022-08-23