SHADE3 server: a streamlined approach to estimate H-atom anisotropic displacement parameters using periodic ab initio calculations or experimental information
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SHADE3 server : a streamlined approach to estimate H-atom anisotropic displacement parameters using periodic ab initio calculations or experimental information. / Madsen, Anders Østergaard; Hoser, Anna Agnieszka.
In: Journal of Applied Crystallography, Vol. 47, No. 6, 2014, p. 2100-2104.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - SHADE3 server
T2 - a streamlined approach to estimate H-atom anisotropic displacement parameters using periodic ab initio calculations or experimental information
AU - Madsen, Anders Østergaard
AU - Hoser, Anna Agnieszka
PY - 2014
Y1 - 2014
N2 - A major update of the SHADE server (http://shade.ki.ku.dk) is presented. In addition to all of the previous options for estimating H-atom anisotropic displacement parameters (ADPs) that were offered by SHADE2, the newest version offers two new methods. The first method combines the original translation-libration-screw analysis with input from periodic ab initio calculations. The second method allows the user to input experimental information from spectroscopic measurements or from neutron diffraction experiments on related structures and utilize this information to evaluate ADPs of H atoms. Tools are provided to set up the ab initio calculations and to derive the internal motion from the calculations. The new server was tested on a range of compounds where neutron diffraction data were available. In most cases, the results are significantly better than previous estimates, and for strong hydrogen bonds in proton sponges, the ab initio calculations become crucial.
AB - A major update of the SHADE server (http://shade.ki.ku.dk) is presented. In addition to all of the previous options for estimating H-atom anisotropic displacement parameters (ADPs) that were offered by SHADE2, the newest version offers two new methods. The first method combines the original translation-libration-screw analysis with input from periodic ab initio calculations. The second method allows the user to input experimental information from spectroscopic measurements or from neutron diffraction experiments on related structures and utilize this information to evaluate ADPs of H atoms. Tools are provided to set up the ab initio calculations and to derive the internal motion from the calculations. The new server was tested on a range of compounds where neutron diffraction data were available. In most cases, the results are significantly better than previous estimates, and for strong hydrogen bonds in proton sponges, the ab initio calculations become crucial.
KW - ab initio calculations
KW - atomic vibrations
KW - computer programs
KW - hydrogen atoms
KW - web servers
U2 - 10.1107/S1600576714022973
DO - 10.1107/S1600576714022973
M3 - Journal article
AN - SCOPUS:84913572952
VL - 47
SP - 2100
EP - 2104
JO - Journal of Applied Crystallography
JF - Journal of Applied Crystallography
SN - 0021-8898
IS - 6
ER -
ID: 130689098