About
Help
Contact
表示言語の変更
日本語
English
Search MDR
Home
Article and Dataset
Collection
Research Highlights(2)
Resource type
Article(13)
Magazine(2)
Keyword
density functional theory (15)
materials informatics (2)
on-surface synthesis (2)
scanning tunneling microscopy (2)
Organic semiconductors (1)
1,4-phenylene diisocyanide (1)
5-fluorouracil (1)
Ag(111) (1)
Al-Nb-Ni (1)
CALPHAD (1)
(more)
License
Creative Commons BY Attribution 4.0 International (6)
In Copyright (5)
Creative Commons BY-NC-ND Attribution-NonCommercial-NoDerivs 4.0 International (3)
Creative Commons BY-NC Attribution-NonCommercial 4.0 International (1)
File type
application/pdf (15)
video/mp4 (2)
application/zip (1)
Keyword: density functional theory
Reset all filters
15 records found.
On‐Surface Synthesis of Silole and Disila‐Cyclooctene Derivatives
Article
Creator
Kewei Sun
; Lauri Kurki ; Orlando J. Silveira ; Tomohiko Nishiuchi ; Takashi Kubo ; Adam S. Foster ;
Shigeki Kawai
Keyword
on-surface synthesis
,
sila-cyclic rings
,
scanning tunneling microscopy/spectroscopy
,
density functional theory
,
nanoribbon structures
Date published
2024-04-24
Updated at
2024-04-25 16:30:15 +0900
Multiobjective Solid Electrolyte Design of Tetragonal and Cubic Inverse-Perovskites for All-Solid-State Lithium-Ion Batteries by High-Throughput Density Functional Theory Calculations and AI-Driven Methods
Article
Creator
JALEM Randy
;
TATEYAMA Yoshitaka
;
TAKADA Kazunori
; JANG Seonghoon
Keyword
all solid state batteries
,
solid electrolytes
,
density functional theory
,
materials informatics
,
machine learning
,
novel materials search
Date published
2023-09-07
Updated at
2024-08-28 08:30:15 +0900
A high voltage aqueous proton battery using an optimized operation of a MoO3 positive electrode
Article
Creator
Atsunori Ikezawa
;
KOYAMA, Yukinori
; Tadaaki Nishizawa ;
Hajime Arai
Keyword
proton battery
,
molybdenum trioxide
,
operando x-ray diffraction
,
density functional theory
Date published
2023-01-06
Updated at
2024-01-05 22:11:59 +0900
[Research Highlights Vol.69] Direct Growth of Germanene Marks a Major Step for Electronic Device Fabrication
Magazine
Collection
Research Highlights
Creator
International Center for Materials Nanoarchitectonics (WPI-MANA)
Keyword
density functional theory
,
germanene
,
graphene
,
hexagonal boron nitride
,
Raman spectroscopy
,
van der Waals materials
,
Ag(111)
,
silicene
Date published
2021-07-15
Updated at
2023-12-26 21:46:24 +0900
[Research Highlights Vol.45] Artificial Intelligence Learns to Predict Photo-Functional Molecules
Magazine
Collection
Research Highlights
Creator
International Center for Materials Nanoarchitectonics (WPI-MANA)
Keyword
artificial intelligence
,
organic molecules
,
molecule design
,
density functional theory
,
photofunctional molecules
Date published
2018-12-20
Updated at
2023-12-25 00:30:22 +0900
Keyword
density functional theory
(15)
materials informatics
(2)
on-surface synthesis
(2)
scanning tunneling microscopy
(2)
Organic semiconductors
(1)
1,4-phenylene diisocyanide
(1)
5-fluorouracil
(1)
Ag(111)
(1)
Al-Nb-Ni
(1)
CALPHAD
(1)
CO2 islands
(1)
Diels-Alder reaction
(1)
Raman spectroscopy
(1)
SQS
(1)
Solar cells
(1)
Thermoelectric properties
(1)
Watson−Crick/Hoogsteen Base Pairs
(1)
acetylene hydrogenation
(1)
all solid state batteries
(1)
approximant crystals
(1)
artificial intelligence
(1)
atomic force microscopy
(1)
catalyst
(1)
cerium dioxide
(1)
chirality
(1)
electron and hole pockets
(1)
electron paramagnetic resonance
(1)
electronic structure
(1)
first principles
(1)
fragmentation
(1)
germanene
(1)
graphene
(1)
hexagonal boron nitride
(1)
high-throughput virtual screening
(1)
machine learning
(1)
melting point
(1)
metal organic chains
(1)
metallic electrode
(1)
molecule design
(1)
molybdenum trioxide
(1)
nanoribbon structures
(1)
novel materials search
(1)
oligonomers
(1)
operando x-ray diffraction
(1)
organic molecules
(1)
organic transistors
(1)
photofunctional molecules
(1)
point defects
(1)
power factor
(1)
proton battery
(1)
scanning probe microscopy
(1)
scanning tunneling microscopy/spectroscopy
(1)
semi-classical Boltzmann theory
(1)
semiconductor
(1)
sila-cyclic rings
(1)
silicene
(1)
silicide
(1)
solid electrolytes
(1)
surface
(1)
thermodynamic database
(1)
thin films
(1)
transfer integrals
(1)
van der Waals materials
(1)
water
(1)
work function
(1)
RDE metadata def
RDE invoice schema
<
1
2
>