Repulsion–dispersion parameters for the modelling of organic molecular crystals containing N, O, S and Cl-Reference-Cited by-同舟云学术

Repulsion–dispersion parameters for the modelling of organic molecular crystals containing N, O, S and Cl

Published:2018 Issue: Volume:211 Page:297-323
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

Gatsiou Christina A.¹²³⁴⁵,Adjiman Claire S.¹²³⁴⁵^ORCID,Pantelides Constantinos C.¹²³⁴⁵

Affiliation:

1. Molecular Systems Engineering Group

2. Centre for Process Systems Engineering

3. Department of Chemical Engineering

4. Imperial College London

5. London SW7 2AZ

Abstract

A method for deriving parameters of atom–atom repulsion dispersion potentials for crystals, tailored to different ab initio models, is presented. It leads to a significant improvement in the accuracy of computed sublimation energies.

Funder

Engineering and Physical Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2018/FD/C8FD00064F

Reference69 articles.

1. Report on the sixth blind test of organic crystal structure prediction methods

2. The polymorphs of ROY: application of a systematic crystal structure prediction technique

3. Toward the Prediction of Organic Hydrate Crystal Structures

4. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

5. Energy Ranking of Molecular Crystals Using Density Functional Theory Calculations and an Empirical van der Waals Correction

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