First-principles study of NH3 exposed Si(001)2×1: Relation between N 1s core-level shifts and atomic structure

2000 ◽  
Vol 76 (5) ◽  
pp. 553-555 ◽  
Author(s):  
G.-M. Rignanese ◽  
Alfredo Pasquarello
Keyword(s):  
Atomic Structure ◽  
First Principles ◽  
Core Level ◽  
First Principles Study ◽  
Level Shifts

scholarly journals Core level shifts as indicators of Cr chemistry on hydroxylated α-Al2O3(0001): a combined photoemission and first-principles study

2021 ◽  
Vol 23 (38) ◽  
pp. 21852-21862
Author(s):  
Maya Messaykeh ◽  
Stéphane Chenot ◽  
Pascal David ◽  
Gregory Cabailh ◽  
Jacques Jupille ◽  
...  
Keyword(s):  
Chemical Reaction ◽  
First Principles ◽  
Chemical Shifts ◽  
Core Level ◽  
Atomistic Simulations ◽  
Oh Groups ◽  
First Principles Study ◽  
Level Shifts ◽  
Α Al2o3

Core level photoemission combined with atomistic simulations of chemical shifts evidences a chemical reaction between Cr and residual OH groups at the Al2O3(000) surface.

Si 2p core-level shifts in small molecules: a first principles study

1996 ◽  
Vol T66 ◽  
pp. 118-120 ◽  
Author(s):  
Alfredo Pasquarello ◽  
Mark S Hybertsen ◽  
Roberto Car
Keyword(s):  
Small Molecules ◽  
First Principles ◽  
Core Level ◽  
First Principles Study ◽  
Level Shifts

First principles study of As 2p core-level shifts at GaAs/Al2O3 interfaces

2013 ◽  
Vol 102 (20) ◽  
pp. 201607 ◽  
Author(s):  
Giacomo Miceli ◽  
Alfredo Pasquarello
Keyword(s):  
First Principles ◽  
Core Level ◽  
First Principles Study ◽  
Level Shifts

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.

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