28 research outputs found
Constrained Excited-State Structure in Molecular Crystals by Means of the QM/MM Approach: Toward the Prediction of Photocrystallographic Results
No full textThe QM/MM method is applied to predict the excited triplet structure of a molecule embedded in a crystal. In agreement with experimental observation, it is found that conformation changes on excitation are severely restricted compared with geometry changes predicted for the isolated molecule. The results are of importance for understanding the photophysical properties of molecular solids
Data scaling and temperature calibration in time-resolved photocrystallographic experiments
No full textCCDC 908202: Experimental Crystal Structure Determination
No full textRelated Article: S.Scheins,J.Overgaard,G.A.Timco,A.Stash,Yu-Sheng Chen,F.K.Larsen,M.Christensen,M.R.V.Jorgensen,S.R.Madsen,M.S.Schmokel,B.B.Iversen|2013|Chem.-Eur.J.|19|195|doi:10.1002/chem.20120166
Pulsed-Flow Near-Critical and Supercritical Synthesis of Carbon-Supported Platinum Nanoparticles and In Situ X‑ray Diffraction Study of Their Formation and Growth
No full textThe formation and growth of carbon
(C)-supported platinum (Pt)
nanoparticles in a high-temperature, high-pressure ethanol solution
have been studied by in situ synchrotron radiation powder X-ray diffraction
(PXRD). Supercritical synthesis is shown to be an efficient way to
prepare Pt nanoparticles, and the crystallite size of Pt nanoparticles
is much smaller when formed with supporting C material compared with
synthesis without C. On the basis of the time-resolved in situ PXRD
data, a surface stress of 2.65 N/m is derived from the size dependence
of the cell parameters. As proof of concept, C-supported Pt nanoparticles
were subsequently synthesized in a pulsed-flow supercritical reactor,
which offers complete control of the reaction temperature, pressure,
and residence time. Well-dispersed Pt nanoparticles decorated on the
supporting C material can be obtained by adjusting the reaction conditions,
and the electrocatalytic activity of the samples is explored. A mass
activity of 0.1209 A/mg<sub>Pt</sub> at a potential of 0.9 V is obtained
for the products prepared at 400 °C for a residence time of 20
s. The pulsed-flow supercritical method is a facile method to synthesize
ligand-free C-supported Pt nanoparticles with high electrocatalytic
activity
CCDC 908200: Experimental Crystal Structure Determination
No full textRelated Article: S.Scheins,J.Overgaard,G.A.Timco,A.Stash,Yu-Sheng Chen,F.K.Larsen,M.Christensen,M.R.V.Jorgensen,S.R.Madsen,M.S.Schmokel,B.B.Iversen|2013|Chem.-Eur.J.|19|195|doi:10.1002/chem.20120166
CCDC 908203: Experimental Crystal Structure Determination
No full textRelated Article: S.Scheins,J.Overgaard,G.A.Timco,A.Stash,Yu-Sheng Chen,F.K.Larsen,M.Christensen,M.R.V.Jorgensen,S.R.Madsen,M.S.Schmokel,B.B.Iversen|2013|Chem.-Eur.J.|19|195|doi:10.1002/chem.20120166
CCDC 908217: Experimental Crystal Structure Determination
No full textRelated Article: S.Scheins,J.Overgaard,G.A.Timco,A.Stash,Yu-Sheng Chen,F.K.Larsen,M.Christensen,M.R.V.Jorgensen,S.R.Madsen,M.S.Schmokel,B.B.Iversen|2013|Chem.-Eur.J.|19|195|doi:10.1002/chem.20120166
CCDC 908204: Experimental Crystal Structure Determination
No full textRelated Article: S.Scheins,J.Overgaard,G.A.Timco,A.Stash,Yu-Sheng Chen,F.K.Larsen,M.Christensen,M.R.V.Jorgensen,S.R.Madsen,M.S.Schmokel,B.B.Iversen|2013|Chem.-Eur.J.|19|195|doi:10.1002/chem.20120166
