Insight into the performance of GGA functionals for solid-state calculations

2009 ◽  
Vol 80 (19) ◽  
Author(s):  
Philipp Haas ◽  
Fabien Tran ◽  
Peter Blaha ◽  
Karlheinz Schwarz ◽  
Robert Laskowski
Keyword(s):  
Solid State ◽  
Insight Into

Insight into the formation of H-bonds propagating the monomeric zinc complexes of a tridentate reduced Schiff base to form an infinite chain

CrystEngComm ◽  
2021 ◽  
Author(s):  
Mainak Karmakar ◽  
Antonio Frontera ◽  
Shouvik Chattopadhyay
Keyword(s):  
Schiff Base ◽  
Solid State ◽  
Dft Calculations ◽  
Zinc Complexes ◽  
Infinite Chain ◽  
State Structure ◽  
Computational Tools ◽  
Solid State Structure ◽  
Reduced Schiff Base ◽  
Insight Into

The formation of an infinite 1D assembly is governed by the H-bonding interactions in the solid state structure of the two zinc complexes. It has been analyzed energetically using DFT calculations and several computational tools.

High-Resolution Solid-State Oxygen-17 NMR of Actinide-Bearing Compounds: An Insight into the 5f Chemistry

2014 ◽  
Vol 53 (13) ◽  
pp. 6928-6933 ◽  
Author(s):  
Laura Martel ◽  
Nicola Magnani ◽  
Jean-Francois Vigier ◽  
Jacobus Boshoven ◽  
Chris Selfslag ◽  
...  
Keyword(s):  
Solid State ◽  
High Resolution ◽  
Insight Into

scholarly journals Corrigendum: Solid-State NMR Measurements of Asymmetric Dipolar Couplings Provide Insight into Protein Side-Chain Motion

2012 ◽  
Vol 51 (40) ◽  
pp. 9959-9959
Author(s):  
Paul Schanda ◽  
Matthias Huber ◽  
Jérôme Boisbouvier ◽  
Beat H. Meier ◽  
Matthias Ernst
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Dipolar Couplings ◽  
Side Chain ◽  
Side Chain Motion ◽  
Insight Into

scholarly journals Potentiometric C2H4-Selective Detection on Solid-State Sensors Activated with Bifunctional Catalytic Nanoparticles

Chemosensors ◽  
2021 ◽  
Vol 9 (10) ◽  
pp. 274
Author(s):  
Fidel Toldra-Reig ◽  
Jose Manuel Serra
Keyword(s):  
Solid State ◽  
Electrochemical Impedance ◽  
Impedance Analysis ◽  
Selective Detection ◽  
Catalyst Nanoparticles ◽  
Cross Sensitivity ◽  
Car Exhaust ◽  
Catalytic Nanoparticles ◽  
Oxidation Properties ◽  
Insight Into

This work presents a solid-state ionic-based device to selectively detect C2H4 in car exhaust gases. The sensor consists of 8YSZ as the electrolyte and two electrodes: Fe0.7Cr1.3O3/8YSZ and LSM/8YSZ. The main aim of this work is to optimize the catalytic behavior of the working electrode to C2H4 and reduce cross-sensitivity toward CO and H2O. Several catalyst nanoparticles were infiltrated to tailor C2H4 adsorption and electrochemical oxidation properties while diminishing adsorption and conversion of other gas components such as CO. The infiltrated metal catalysts were selected, taking into account both adsorption and redox properties. Infiltration of Ti or Al, followed by a second infiltration of Ni, enabled the selective detection of C2H4 with low cross-sensitivity toward CO and H2O in a moist gas environment. Further insight into potentiometric C2H4 sensing is achieved by electrochemical impedance analysis of the electrodes activated with bifunctional catalysts.

Solid state NMR: new tools for insight into enzyme function

2007 ◽  
Vol 17 (5) ◽  
pp. 617-622 ◽  
Author(s):  
Ann McDermott ◽  
Tatyana Polenova
Keyword(s):  
Solid State ◽  
Solid State Nmr ◽  
Enzyme Function ◽  
Insight Into
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