2008
DOI: 10.1107/s010876730801341x
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Abstract: Anisotropic displacement parameters (ADPs) are compared for H atoms estimated using three recently described procedures, both among themselves and with neutron diffraction results. The results convincingly demonstrate that all methods are capable of giving excellent results for several benchmark systems and identify systematic discrepancies for several atom types. A revised and extended library of internal H-atom mean-square displacements is presented for use with Madsen's SHADE web server [J. Appl. Cryst. (20… Show more

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Cited by 95 publications
(92 citation statements)
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“…The scaled results for hydrogen atoms become comparable to -or even better than -the results obtained by the approaches where TLS analysis is combined with internal motion (Munshi et al, 2008).…”
Section: Resultssupporting
confidence: 67%
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“…The scaled results for hydrogen atoms become comparable to -or even better than -the results obtained by the approaches where TLS analysis is combined with internal motion (Munshi et al, 2008).…”
Section: Resultssupporting
confidence: 67%
“…(The resulting ADPs are given in Tables 4, 8 and 9.) Notice that the similarity indices for the hydrogen atoms are in all cases comparable to the results obtained using the approaches based on TLS analysis combined with internal motion (Munshi et al, 2008).…”
Section: Anharmonicity Correctionsupporting
confidence: 69%
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“…Hydrogen ADPs are usually estimated in such studies. Munshi et al (2008) have compared competing approaches for such estimates, and the SHADE (simple hydrogen anisotropic displacement estimator) server (Madsen, 2006) is the approach most frequently used for that purpose today. Since the focus of this work is the most frequently used isotropic treatment of hydrogen displacements, we will not discuss the anisotropic description here.…”
Section: Introductionmentioning
confidence: 99%
“…Subsequently, several different and increasingly sophisticated methods for approximating H-atom ADPs have been proposed. These methods are well reviewed in the articles by Munshi et al (2008) and Madsen (2012). The former propose using a modification of Madsen's database method (Madsen, 2006) to construct H-atom ADPs from neutron data, whereas Madsen et al currently explore pure ab initio techniques for the determination of H-atom ADPs (Madsen et al, 2013).…”
Section: Introductionmentioning
confidence: 99%