Acta Crystallographica Section A
Acta Crystallographica
Section A
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Acta Cryst.
(2011).
A
67
,
346-356
https://doi.org/10.1107/S010876731101395X
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Using molecular-dynamics simulations to understand and improve the treatment of anharmonic vibrations. II. Developing and assessing new Debye-Waller factors
A. M. Reilly
,
C. A. Morrison
,
D. W. H. Rankin
and
K. R. McLean
Numerical data sets obtained from a series of molecular-dynamics simulations have been used to assess two new anharmonic Debye-Waller factors.
Keywords:
anharmonic thermal motion
;
anharmonic Debye-Waller factors
;
molecular dynamics
.
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