Index Catalog // MDR

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

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

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

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

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

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

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

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

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

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