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From the same journal

Experimental equilibrium crystal structures: Molecular dynamics as a probe for atomic probability density functions

Research output: Contribution to journalArticle

Author(s)

  • A.M. Reilly
  • D.A. Wann
  • C.A. Morrison
  • D.W.H. Rankin

Department/unit(s)

Publication details

JournalChemical Physics Letters
DatePublished - 2007
Issue number1-3
Volume448
Number of pages4
Pages (from-to)61-64
Original languageUndefined/Unknown

Abstract

Molecular dynamics simulations using plane-wave DFT calculations have been used along with experimental data to determine the equilibrium crystal structure and thermal anisotropic displacements parameters for ND3. © 2007 Elsevier B.V. All rights reserved.

Bibliographical note

Cited By (since 1996):9

Export Date: 1 October 2013

Source: Scopus

CODEN: CHPLB

doi: 10.1016/j.cplett.2007.09.073

Language of Original Document: English

Correspondence Address: Rankin, D.W.H.; School of Chemistry, University of Edinburgh, West Mains Road, Edinburgh, EH9 3JJ, United Kingdom; email: d.w.h.rankin@ed.ac.uk

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    Research areas

  • Density functional theory, Molecular dynamics, Phase equilibria, Probability distributions, Equilibrium crystal structure, Thermal anisotropic displacements parameters, Crystal structure

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