Using molecular-dynamics simulations to understand and improve the treatment of anharmonic vibrations. I. Study of positional parameters

Acta Crystallographica Section A: Foundations of Crystallography

Volumn 67, Issue 4, 2011, Pages 336-345

  Reilly, Anthony M ^a,b   Morrison, Carole A ^a   Rankin, David W H ^a  

^a UNIVERSITY OF EDINBURGH   (United Kingdom)

^b TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

anharmonic thermal motion; anisotropic displacement parameters; Debye Waller factor; equilibrium structures; molecular dynamics

Indexed keywords

EID: 79959555932     PISSN: 01087673     EISSN: 16005724     Source Type: Journal    
DOI: 10.1107/S0108767311013948     Document Type: Article

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