In Situ Study of Reactive Intermediates of Methanol in Zeolites from First Principles Calculations

1997 ◽  
Vol 101 (24) ◽  
pp. 4787-4797 ◽  
Author(s):  
R. Shah ◽  
J. D. Gale ◽  
M. C. Payne
Keyword(s):  
First Principles ◽  
Reactive Intermediates ◽  
First Principles Calculations ◽  
In Situ Study

scholarly journals Synthesis of multifunctional CuFe2O4–reduced graphene oxide nanocomposite: an efficient magnetically separable catalyst as well as high performance supercapacitor and first-principles calculations of its electronic structures

RSC Advances ◽  
2018 ◽  
Vol 8 (49) ◽  
pp. 27725-27739 ◽  
Author(s):  
Madhurya Chandel ◽  
Debabrata Moitra ◽  
Priyanka Makkar ◽  
Harshit Sinha ◽  
Harshdeep Singh Hora ◽  
...  
Keyword(s):  
Graphene Oxide ◽  
Reduced Graphene Oxide ◽  
First Principles ◽  
High Performance ◽  
First Principles Calculations ◽  
Reduced Graphene ◽  
Magnetically Separable Catalyst ◽  
Co Precipitation ◽  
Precipitation Reduction

Here, we report an ‘in situ’ co-precipitation reduction based synthetic methodology to prepare CuFe2O4 nanoparticle–reduced graphene oxide (CuFe2O4–RGO) nanocomposites.

Study of Phase Transformation in BaTe2O6 by in Situ High-Pressure X-ray Diffraction, Raman Spectroscopy, and First-Principles Calculations

2015 ◽  
Vol 55 (1) ◽  
pp. 227-238 ◽  
Author(s):  
K. K. Mishra ◽  
S. Nagabhusan Achary ◽  
Sharat Chandra ◽  
T. R. Ravindran ◽  
K. K. Pandey ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
High Pressure ◽  
Phase Transformation ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray

Pressure induced semiconductor–metal phase transition in GaAs: experimental and theoretical approaches

RSC Advances ◽  
2016 ◽  
Vol 6 (12) ◽  
pp. 10144-10149 ◽  
Author(s):  
Jia Wang ◽  
Baojia Wu ◽  
Guozhao Zhang ◽  
Lianhua Tian ◽  
Guangrui Gu ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
First Principles ◽  
Metal Phase ◽  
First Principles Calculations ◽  
Electrical Measurements ◽  
Theoretical Approaches ◽  
Metal Phase Transition

GaAs undergoes a semiconductor–metal transition, which was investigated by in situ electrical measurements and first-principles calculations under a high pressure.

Thermal equation of state of solid naphthalene to 13 GPa and 773 K: In situ X-ray diffraction study and first principles calculations

2014 ◽  
Vol 140 (16) ◽  
pp. 164508 ◽  
Author(s):  
Anna Y. Likhacheva ◽  
Sergey V. Rashchenko ◽  
Artem D. Chanyshev ◽  
Talgat M. Inerbaev ◽  
Konstantin D. Litasov ◽  
...  
Keyword(s):  
Equation Of State ◽  
Diffraction Study ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
Thermal Equation ◽  
X Ray ◽  
Thermal Equation Of State

scholarly journals Pressure-driven electronic phase transition in the high-pressure phase of nitrogen-rich 1H-tetrazoles

RSC Advances ◽  
2021 ◽  
Vol 11 (35) ◽  
pp. 21507-21513
Author(s):  
Ying Liu ◽  
Huifang Du ◽  
Leiming Fang ◽  
Fei Sun ◽  
Haipeng Su ◽  
...  
Keyword(s):  
Phase Transition ◽  
Hydrogen Bond ◽  
High Pressure ◽  
First Principles ◽  
High Pressure Phase ◽  
First Principles Calculations ◽  
Electronic Phase ◽  
Pressure Phase ◽  
Pressure Driven

Combined high pressure in situ spectra with first-principles calculations, a possible hydrogen-bond assisted phase transition was proposed in tetrazole.

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