Issue 61, 2002

Ten years of experience in polymorph prediction: what next?

Abstract

Several issues in the computational prediction of polymorphic crystal structures are examined: the enthalpy–force field issue, the intra–intermolecular energy issue, the entropy issue, the temperature issue, the kinetic energy issue, and the kinetic–dynamic issue. Perspectives in the derivation of an absolute force field, based solely on molecular electron densities, are examined, together with its possible application to static and dynamic calculations, with an estimate of the investment and computational costs.

Article information

Article type
Highlight
Submitted
27 2月 2002
Accepted
19 3月 2002
First published
18 7月 2002

CrystEngComm, 2002,4, 343-347

Ten years of experience in polymorph prediction: what next?

A. Gavezzotti, CrystEngComm, 2002, 4, 343 DOI: 10.1039/B202063G

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements