Index Catalog // MDR

Description/Abstract:: Metal nanoparticles are useful as catalysts having specific reactivity owing to highly reactive site and strong size dependency. Structur...
Keyword:: First-principles calculation, Metal nanoparticle, Plane index, Surface energy, and Wulff construction
Resource Type:: Article
Author:: Miyu ONISHI, Shota OHNO, Ayako NAKATA, and Hiromi NAKAI
Journal:: Journal of Computer Chemistry, Japan
Date Uploaded:: 06/12/2024

Description/Abstract:: In this work, the interfacial structures and electronic properties of diamond and cubic boron nitride heterostructures are investigated u...
Keyword:: Diamond and First-principles calculation
Resource Type:: Article
Author:: Suna Jia, Shiyang Fu, Yaning Liu, Nan Gao, Hongdong Li, and Meiyong Liao
Journal:: COMPUTATIONAL MATERIALS SCIENCE
Date Uploaded:: 06/12/2023

Description/Abstract:: Template Oriented Atomic Simulation Toolkit (TOAST) is a python-based automated framework for high-throughput electronic structure calcul...
Keyword:: CompES-X, First-principles calculation, atomic simulation, and toolkit
Resource Type:: Dataset
Data origin:: simulations
Author:: ARAI, Masao and XU, Yibin
Date Uploaded:: 11/11/2020
Date Modified:: 20/11/2020

Description/Abstract:: These atomic coordinates are examples of SQS (special quasirandom structure) models for arbitrary binary bcc (body centered cubic) and hc...
Keyword:: Debye model, First-principles calculation, Sommerfeld model, quasi-harmonic vibrational contribution, and titanium alloys
Resource Type:: Dataset
Data origin:: simulations
Author:: SAHARA, Ryoji
Date Uploaded:: 09/10/2020
Date Modified:: 20/10/2020

Limit your search