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1.
Theoretically designed M@diaza[2.2.2]cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides
Description/Abstract:
Organic excess electron compounds with significant nonlinear optical (NLO) properties are widely employed in optoelectronic applications....
Keyword:
DFT
,
Electrides
,
Excess electrons
,
Molecular dynamics
, and
Optoelectronic
Resource Type:
Article
Author:
Atazaz Ahsin
,
Aamna Qamar
,
Qing Lu
, and
Wensheng Bian
Journal:
Science and Technology of Advanced Materials
Date Uploaded:
03/06/2024
2.
Element-selective structural visualization for the oxygen-induced surface of Nb(110)
Description/Abstract:
The highest superconducting transition temperature in Nb among elemental materials facilitates applications of superconducting junctions....
Keyword:
AFM
,
DFT
,
Nb(110)
, and
STM
Resource Type:
Article
Author:
Yuuki Yasui
,
Katsuyuki Matsunaga
,
Keisuke Sagisaka
, and
Yoshiaki Sugimoto
Journal:
Physical Review B
Date Uploaded:
28/05/2024
3.
High-Throughput Computational Screening of Two-Dimensional Semiconductors
Description/Abstract:
By performing high-throughput first-principles calculations combined with a semiempirical van der Waals dispersion correction, we have sc...
Keyword:
2D Materials
and
DFT
Resource Type:
Article
Author:
Vei Wang
,
Gang Tang
,
Ya-Chao Liu
,
Ren-Tao Wang
,
Hiroshi Mizuseki
,
Yoshiyuki Kawazoe
,
Jun Nara
, and
Wen Tong Geng
Journal:
Journal of Physical Chemistry Letters
Date Uploaded:
25/12/2023
4.
Numerical atomic basis orbitals from H to Kr
Description/Abstract:
We present a systematic study for numerical atomic basis orbitals ranging from H to Kr, which could be used in large scale O(N) electroni...
Keyword:
DFT
,
LCAO
,
OpenMX
,
benchmark
,
bulks
,
first-principles calculation
,
molecules
, and
numerical atomic basis
Resource Type:
Article
Author:
T. Ozaki
and
H. Kino
Date Uploaded:
28/04/2023
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