Synthesis and Characterization of Nanostructured Magnesium Oxide: Insight from Solid-State Density Functional Theory Calculations

2016 ◽  
Vol 26 (6) ◽  
pp. 1413-1420 ◽  
Author(s):  
Neetu Singh ◽  
Prabhat Kumar Singh ◽  
Anuradha Shukla ◽  
Satyendra Singh ◽  
Poonam Tandon
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Magnesium Oxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
State Density ◽  
Synthesis And Characterization ◽  
Functional Theory

Cleavage of an Iron-Silicon Bond by Hexamethylphosphoric Triamide: Synthesis and Characterization of [SiCl3(HMPA)3]+[Fe(CO)4SiCl3]–

2009 ◽  
Vol 64 (11-12) ◽  
pp. 1553-1557 ◽  
Author(s):  
Van An Du ◽  
Stefan O. Baumann ◽  
Gregor N. Stipicic ◽  
Ulrich Schubert
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Synthesis And Characterization ◽  
Hexamethylphosphoric Triamide ◽  
Functional Theory ◽  
Iron Silicon

Addition of excess hexamethylphosphoric triamide (HMPA) to cis-Fe(CO)4(SiCl3)2 led to the exclusive formation of the new complex [SiCl3(HMPA)3]+ [Fe(CO)4SiCl3]− by cleavage of an ironsilicon bond. A reaction mechanism is presented, based on density functional theory calculations

The role of terahertz polariton absorption in the characterization of crystalline iron sulfate hydrates

2015 ◽  
Vol 17 (14) ◽  
pp. 9326-9334 ◽  
Author(s):  
Michael T. Ruggiero ◽  
Tiphaine Bardon ◽  
Matija Strlič ◽  
Philip F. Taday ◽  
Timothy M. Korter
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
State Density ◽  
Iron Sulfate ◽  
Spectral Features ◽  
Terahertz Frequency ◽  
Functional Theory

Solid-state density functional theory indicates that polariton absorption plays a central role in understanding the identifying terahertz-frequency spectral features of hydrated iron sulfate compounds.

The Structure of (SCN)x: A Study Using Molecular and Solid-State Density Functional Theory Calculations

2009 ◽  
Vol 15 (11) ◽  
pp. 2687-2692 ◽  
Author(s):  
Herbert A. Früchtl ◽  
Tanja van Mourik ◽  
Chris J. Pickard ◽  
J. Derek Woollins
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
State Density ◽  
Functional Theory

Terahertz Spectroscopy and Solid-State Density Functional Theory Calculations of Cyanobenzaldehyde Isomers

2015 ◽  
Vol 119 (29) ◽  
pp. 7991-7999 ◽  
Author(s):  
Jyotirmayee Dash ◽  
Shaumik Ray ◽  
Kathirvel Nallappan ◽  
Vaibhav Kaware ◽  
Nitin Basutkar ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Terahertz Spectroscopy ◽  
Density Functional Theory Calculations ◽  
State Density ◽  
Functional Theory

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

scholarly journals CO2 activation through silylimido and silylamido zirconium hydrides supported on N-donor chelating SBA15 surface ligands

2016 ◽  
Vol 52 (12) ◽  
pp. 2577-2580 ◽  
Author(s):  
Farhan Ahmad Pasha ◽  
Anissa Bendjeriou-Sedjerari ◽  
Edy Abou-Hamad ◽  
Kuo-Wei Huang ◽  
Jean-Marie Basset
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Co2 Activation ◽  
Functional Theory ◽  
Surface Ligands ◽  
Different Types ◽  
Zirconium Hydrides

Density functional theory calculations and 2D 1H–13C HETCOR solid state NMR spectroscopy prove that CO2 can be used to probe, by its own reactivity, different types of N-donor surface ligands on SBA15-supported ZrIV hydrides: [(Si–O–)(Si–N)[Zr]H] and [(Si–NH–)(Si–X–)[Zr]H2] (XO or NH).

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