Valence electronic structure of cobalt phthalocyanine from an optimally tuned range-separated hybrid functional

2017 ◽  
Vol 147 (4) ◽  
pp. 044301 ◽  
Author(s):  
Iulia Emilia Brumboiu ◽  
Georgia Prokopiou ◽  
Leeor Kronik ◽  
Barbara Brena
Keyword(s):  
Electronic Structure ◽  
Cobalt Phthalocyanine ◽  
Hybrid Functional ◽  
Valence Electronic Structure

scholarly journals Performance of a modified hybrid functional in the simultaneous description of stoichiometric and reduced TiO2polymorphs

2016 ◽  
Vol 18 (17) ◽  
pp. 12357-12367 ◽  
Author(s):  
Kyoung Chul Ko ◽  
Oriol Lamiel-García ◽  
Jin Yong Lee ◽  
Francesc Illas
Keyword(s):  
Electronic Structure ◽  
Physical Properties ◽  
Hybrid Functional

A modified hybrid functional is proposed to properly describe the electronic structure and physical properties for stoichiometric and reduced TiO2polymorphs.

scholarly journals Direct observation of the site-specific valence electronic structure at SiO2/Si(111) interface

2006 ◽  
Vol 4 ◽  
pp. 280-284 ◽  
Author(s):  
Y. Yamashita ◽  
S. Yamamoto ◽  
K. Mukai ◽  
J. Yoshinobu ◽  
Y. Harada ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Direct Observation ◽  
Site Specific ◽  
Valence Electronic Structure

scholarly journals Valence electronic structure of [EMIM][B(CN)4]: ion-pair vs. bulk description

RSC Advances ◽  
2019 ◽  
Vol 9 (57) ◽  
pp. 33140-33146 ◽  
Author(s):  
I. Kuusik ◽  
M. Berholts ◽  
J. Kruusma ◽  
A. Tõnisoo ◽  
E. Lust ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Electronic Structure ◽  
Ab Initio ◽  
Photoelectron Spectrum ◽  
Ion Pair ◽  
Calculation Methods ◽  
Valence Electronic Structure

The ultraviolet photoelectron spectrum of the [EMIM][B(CN)4] ionic liquid was recorded and simulated using different ab initio ion-pair and bulk calculation methods.

Electronic structure changes in cobalt phthalocyanine due to nanotube encapsulation probed using resonant inelastic X-ray scattering

2010 ◽  
Vol 12 (33) ◽  
pp. 9693 ◽  
Author(s):  
Janine C. Swarbrick ◽  
Tsu-Chien Weng ◽  
Karina Schulte ◽  
Andrei N. Khlobystov ◽  
Pieter Glatzel
Keyword(s):  
Electronic Structure ◽  
Cobalt Phthalocyanine ◽  
X Ray ◽  
X Ray Scattering ◽  
Structure Changes ◽  
Ray Scattering

scholarly journals Valence electronic structure and photofragmentation of 1,1,1,2-tetrafluoroethane (CF3-CH2F)

2012 ◽  
Vol 85 (6) ◽  
Author(s):  
J. A. Kettunen ◽  
A. Sankari ◽  
L. Partanen ◽  
S. Urpelainen ◽  
A. Kivimäki ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Valence Electronic Structure
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