Skip to Content
Toggle navigation
Home
About
Help
Contact
Login
Search MDR
Go
Search Constraints
Start Over
Filtering by:
Keyword
density functional theory
Remove constraint Keyword: density functional theory
1
-
9
of
9
Sort by relevance
relevance
date uploaded ▼
date uploaded ▲
date modified ▼
date modified ▲
Number of results to display per page
10 per page
10
per page
20
per page
50
per page
100
per page
View results as:
List
Gallery
Masonry
Slideshow
Search Results
Catalytic Properties and Their Relation with Adsorption Energies Calculated by Density Functional Theory in Pd-Containing 1/1 Approximant Crystals
Description/Abstract:
Quasicrystals and a1/1 approximant crystals (ACs) have an unique complexunusual structure with many crystallographically non-equivalent s...
Keyword:
acetylene hydrogenation
,
approximant crystals
,
catalyst
, and
density functional theory
Resource Type:
Article
Author:
Haruka Yoshikawa
,
Farid Labib
,
Ya Xu
, and
Ryuji Tamura
Journal:
MATERIALS TRANSACTIONS
Date Uploaded:
20/09/2024
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
Description/Abstract:
Solid electrolytes (SEs) are crucial materials to realize highly safe and practical all-solid-state Li+-ion batteries. Here, we performed...
Keyword:
all solid state batteries
,
density functional theory
,
machine learning
,
materials informatics
,
novel materials search
, and
solid electrolytes
Resource Type:
Article
Author:
JALEM Randy
,
TATEYAMA Yoshitaka
,
TAKADA Kazunori
, and
JANG Seonghoon
Journal:
Journal of Physical Chemistry C
Date Uploaded:
27/08/2024
Point defects in BaSi2 identified and analyzed by electron paramagnetic resonance, photoluminescence and density functional theory
Description/Abstract:
Barium disilicide is a semiconductor with promising photovoltaic properties. A good understanding of its defects is mandatory to build ef...
Keyword:
density functional theory
,
electron paramagnetic resonance
,
point defects
,
semiconductor
, and
silicide
Resource Type:
Article
Author:
Takuma Sato
,
Jean-Marie Mouesca
,
Anne-Laure Barra
,
Didier Gourier
,
Motoharu Imai
,
Takashi Suemasu
, and
Serge Gambarelli
Journal:
ACTA MATERIALIA
Date Uploaded:
26/08/2024
Unveiling the Intermolecular Interactions between Drug 5-Fluorouracil and Watson–Crick/Hoogsteen Base Pairs: A Computational Analysis
Description/Abstract:
The adsorption of 5-Fluorouracil (5FU) on Watson-Crick (WC) base pairs and Hoogsteen (HT) base pairs have been studied using the dispersi...
Keyword:
5-fluorouracil
,
Watson−Crick/Hoogsteen Base Pairs
, and
density functional theory
Resource Type:
Article
Author:
Natarajan Sathiyamoorthy Venkataramanan
,
Ambigapathy Suvitha
, and
Ryoji Sahara
Journal:
ACS Omega
Date Uploaded:
25/06/2024
Statistical Analysis of Interatomic Transfer Integrals for exploring high-mobility organic semiconductors
Description/Abstract:
Charge transport in organic semiconductors occurs via overlapping molecular orbitals quantified by transfer integrals. However, no statis...
Keyword:
Organic semiconductors
,
density functional theory
,
materials informatics
,
organic transistors
, and
transfer integrals
Resource Type:
Article
Author:
Koki Ozawa
,
Tomoharu Okada
, and
Hiroyuki Matsui
Journal:
Science and Technology of Advanced Materials
Date Uploaded:
03/06/2024
On‐Surface Synthesis of Silole and Disila‐Cyclooctene Derivatives
Description/Abstract:
The incorporation of Si atoms into organic compounds significantly increases a variety of functionality, facilitating further application...
Keyword:
density functional theory
,
nanoribbon structures
,
on-surface synthesis
,
scanning tunneling microscopy/spectroscopy
, and
sila-cyclic rings
Resource Type:
Article
Author:
Kewei Sun
,
Lauri Kurki
,
Orlando J. Silveira
,
Tomohiko Nishiuchi
,
Takashi Kubo
,
Adam S. Foster
, and
Shigeki Kawai
Journal:
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Date Uploaded:
25/04/2024
A high voltage aqueous proton battery using an optimized operation of a MoO3 positive electrode
Description/Abstract:
Aqueous proton batteries have attracted increasing attention owing to their potential of high safety standard, high rate capability, and ...
Keyword:
density functional theory
,
molybdenum trioxide
,
operando x-ray diffraction
, and
proton battery
Resource Type:
Article
Author:
Atsunori Ikezawa
,
KOYAMA, Yukinori
,
Tadaaki Nishizawa
, and
Hajime Arai
Date Uploaded:
03/02/2023
Date Modified:
05/05/2024
[Research Highlights Vol.69] Direct Growth of Germanene Marks a Major Step for Electronic Device Fabrication
Description/Abstract:
A team at MANA has succeeded in the direct growth of h-BN-capped germanene on the surface of silver Ag(111). They believe this could be a...
Keyword:
Ag(111)
,
Raman spectroscopy
,
density functional theory
,
germanene
,
graphene
,
hexagonal boron nitride
,
silicene
, and
van der Waals materials
Resource Type:
Article
Author:
International Center for Materials Nanoarchitectonics (WPI-MANA)
Date Uploaded:
18/12/2022
Date Modified:
19/12/2022
[Research Highlights Vol.45] Artificial Intelligence Learns to Predict Photo-Functional Molecules
Description/Abstract:
Artificial intelligence can be used to design new molecules; it is becoming a popular tool because of its potential for discovering molec...
Keyword:
artificial intelligence
,
density functional theory
,
molecule design
,
organic molecules
, and
photofunctional molecules
Resource Type:
Article
Author:
International Center for Materials Nanoarchitectonics (WPI-MANA)
Date Uploaded:
18/12/2022
Date Modified:
19/12/2022
Toggle facets
Limit your search
Type of work
Publication
9
Collection
Research Highlights
2
Keyword
density functional theory
[remove]
9
materials informatics
2
Organic semiconductors
1
5-fluorouracil
1
Ag(111)
1
more
Keywords
»
Language
English
9
Publisher
ACS Publications
1
American Chemical Society (ACS)
1
Elsevier BV
1
Japan Institute of Metals
1
National Institute for Materials Science
1
more
Publishers
»
Resource type
Article
9
Visibility
open
9
Rights Statement Sim
In Copyright
4
Creative Commons BY Attribution 4.0 International
3
Creative Commons BY-NC Attribution-NonCommercial 4.0 International
1
Creative Commons BY-NC-ND Attribution-NonCommercial-NoDerivs 4.0 International
1
Author
International Center for Materials Nanoarchitectonics (WPI-MANA)
2
Adam S. Foster
1
Ambigapathy Suvitha
1
Anne-Laure Barra
1
Atsunori Ikezawa
1
more
Authors
»
Funder
Academy of Finland
1
JSPS
1
JSPS KAKENHI
1
JST ALCA-SPRING
1
JST COI-NEXT
1
more
Funders
»
Journal
ACS Omega
1
ACTA MATERIALIA
1
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
1
Journal of Physical Chemistry C
1
MATERIALS TRANSACTIONS
1
more
Journals
»