Characterisation of magnesium silicate hydrate phases (M-S-H): A combined approach using synchrotron-based absorption-spectroscopy and ab initio calculations

2018 ◽  
Vol 109 ◽  
pp. 175-183 ◽  
Author(s):  
M. Vespa ◽  
B. Lothenbach ◽  
R. Dähn ◽  
T. Huthwelker ◽  
E. Wieland
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Absorption Spectroscopy ◽  
Magnesium Silicate ◽  
Combined Approach

scholarly journals Local versus global electronic properties of chalcopyrite alloys: X-ray absorption spectroscopy and ab initio calculations

2014 ◽  
Vol 116 (9) ◽  
pp. 093703 ◽  
Author(s):  
Rafael Sarmiento-Pérez ◽  
Silvana Botti ◽  
Claudia S. Schnohr ◽  
Iver Lauermann ◽  
Angel Rubio ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic Properties ◽  
Absorption Spectroscopy ◽  
X Ray ◽  
X Ray Absorption

scholarly journals High-pressure physical properties of magnesium silicate post-perovskite from ab initio calculations

2012 ◽  
Vol 35 (4) ◽  
pp. 665-672 ◽  
Author(s):  
ZI-JIANG LIU ◽  
XIAO-WEI SUN ◽  
CAI-RONG ZHANG ◽  
JIAN-BO HU ◽  
LING-CANG CAI ◽  
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Keyword(s):  
High Pressure ◽  
Physical Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Magnesium Silicate

Electronic Structure of the Spinel Li4Ti5O12 Studied by ab initio Calculations and X-Ray Absorption Spectroscopy.

ChemInform ◽  
2004 ◽  
Vol 35 (43) ◽  
Author(s):  
Pierre-Emmanuel Lippens ◽  
Manfred Womes ◽  
Pierre Kubiak ◽  
Jean-Claude Jumas ◽  
Josette Olivier-Fourcade
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Absorption Spectroscopy ◽  
X Ray ◽  
X Ray Absorption

Variability in the Structure of Supported MoO3Catalysts:  Studies Using Raman and X-ray Absorption Spectroscopy with ab Initio Calculations

2001 ◽  
Vol 105 (36) ◽  
pp. 8519-8530 ◽  
Author(s):  
R. Radhakrishnan ◽  
C. Reed ◽  
S. T. Oyama ◽  
M. Seman ◽  
J. N. Kondo ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Absorption Spectroscopy ◽  
X Ray ◽  
X Ray Absorption

Electronic structure of the spinel Li4Ti5O12 studied by ab initio calculations and X-ray absorption spectroscopy

2004 ◽  
Vol 6 (2) ◽  
pp. 161-166 ◽  
Author(s):  
Pierre-Emmanuel Lippens ◽  
Manfred Womes ◽  
Pierre Kubiak ◽  
Jean-Claude Jumas ◽  
Josette Olivier-Fourcade
Keyword(s):  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Absorption Spectroscopy ◽  
X Ray ◽  
X Ray Absorption
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