Computational and experimental evidence for a new TM–N3/C moiety family in non-PGM electrocatalysts

2015 ◽  
Vol 17 (27) ◽  
pp. 17785-17789 ◽  
Author(s):  
Sadia Kabir ◽  
Kateryna Artyushkova ◽  
Boris Kiefer ◽  
Plamen Atanassov
Keyword(s):  
Experimental Evidence ◽  
First Principles ◽  
Core Level ◽  
Dft Computations ◽  
Level Shifts ◽  
Formation Energies

Our DFT computations predict favourable formation energies for previously unexplored Fe–N3/C defect moieties in carbonaceous catalysts. N 1s core-level shifts were computed from first-principles for XPS fingerprinting.

Tetrapeptide unfolding dynamics followed by core-level spectroscopy: a first-principles approach

2015 ◽  
Vol 17 (17) ◽  
pp. 11269-11276 ◽  
Author(s):  
Simone Taioli ◽  
Stefano Simonucci ◽  
Silvio a Beccara ◽  
Marco Garavelli
Keyword(s):  
First Principles ◽  
Core Level ◽  
Time Resolved ◽  
Level Shifts ◽  
Set Up

An apparatus set-up for performing time-resolved synchrotron measurements of core level shifts in a model bio-molecule.

Surface core-level shifts ofGaAs(100)(2×4)from first principles

2007 ◽  
Vol 76 (11) ◽  
Author(s):  
M. P. J. Punkkinen ◽  
P. Laukkanen ◽  
K. Kokko ◽  
M. Ropo ◽  
M. Ahola-Tuomi ◽  
...  
Keyword(s):  
First Principles ◽  
Core Level ◽  
Level Shifts

scholarly journals Core-level shifts in fcc random alloys: A first-principles approach

2005 ◽  
Vol 72 (6) ◽  
Author(s):  
W. Olovsson ◽  
C. Göransson ◽  
L. V. Pourovskii ◽  
B. Johansson ◽  
I. A. Abrikosov
Keyword(s):  
First Principles ◽  
Core Level ◽  
Level Shifts ◽  
Random Alloys

Ge 3d core-level shifts at (100)Ge∕Ge(Hf)O2 interfaces: A first-principles investigation

2008 ◽  
Vol 92 (3) ◽  
pp. 032105 ◽  
Author(s):  
G. Pourtois ◽  
M. Houssa ◽  
A. Delabie ◽  
T. Conard ◽  
M. Caymax ◽  
...  
Keyword(s):  
First Principles ◽  
Core Level ◽  
Level Shifts

First-principles characterization of Mg low-index surfaces: Structure, reconstructions, and surface core-level shifts

2019 ◽  
Vol 100 (7) ◽  
Author(s):  
Miha Gunde ◽  
L. Martin-Samos ◽  
Stefano de Gironcoli ◽  
Mattia Fanetti ◽  
Dmytro Orlov ◽  
...  
Keyword(s):  
First Principles ◽  
Core Level ◽  
Level Shifts
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