Accurate force fields and methods for modelling organic molecular crystals at finite temperatures-Reference-Cited by-同舟云学术

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Accurate force fields and methods for modelling organic molecular crystals at finite temperatures

Published:2016 Issue:23 Volume:18 Page:15828-15837
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Nyman Jonas¹²³⁴,Pundyke Orla Sheehan¹²³⁴,Day Graeme M.¹²³⁴^ORCID

Affiliation:

1. School of Chemistry

2. University of Southampton

3. Southampton

4. UK

Abstract

We assess a series of atom–atom force fields for lattice energy and free energy modelling of molecular organic crystals.

Funder

European Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP02261H

Reference76 articles.

1. A. Stone , The Theory of Intermolecular Forces, Oxford University Press, 2nd edn, 2013

2. Crystal Engineering: A Holistic View

3. Current approaches to predicting molecular organic crystal structures

4. A. Pertsin and A.Kitaigorodskii, The Atom–Atom Potential Method: Applications to Organic Molecular Solids, 1987

5. Crystal Packing of Molecules

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