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Your search keyword '"Deringer, Volker L."' showing total 1 results
Start Over Author "Deringer, Volker L." Topic chemical reactions Publisher royal society of chemistry
1 results on '"Deringer, Volker L."'

1. Anisotropic thermal motion in transition-metal carbonyls from experiments and ab initio theory.

Author

Deringer, Volker L., Wang, Ai, George, Janine, Dronskowski, Richard, and Englert, Ulli

Subjects
*CHEMICAL reactions, *DENSITY functional theory, *TRANSITION metal carbonyls, *ORGANOMETALLIC compounds, *COORDINATION compounds
Abstract

The thermal motion of atoms in crystals is quantified by anisotropic displacement parameters (ADPs). Here we show that dispersion-corrected periodic density-functional theory can be used to compute accurate ADPs for transition metal carbonyls, which serve as model systems for crystalline organometallic and coordination compounds. [ABSTRACT FROM AUTHOR]

Published
2016
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