Direct coupling of replica exchange Monte Carlo method with first-principles calculations for thermodynamic sampling of configurational disorder in solids
ISSP Activity Report 2018…続きを読む
Numerical analysis of non-equilibrium dynamics of polymeric liquid and solid
ISSP Activity Report 2018…続きを読む
Design of organic structure-directing agents for the synthesis of zeolites with controlled active sites
ISSP Activity Report 2017…続きを読む
Rotational dynamics in [Cnmim][PF6] ionic liquids
ISSP Activity Report 2017…続きを読む
Rashba effects in surface-Bi nanostructures
ISSP Activity Report 2018…続きを読む
First-principles calculations of magnetic ultrathin films on surfaces
Activity Report 2017…続きを読む
「京」を利用したタイヤ用ゴム材料のJOCTA/VSOPによる大規模粗視化分子動力学シミュレーション
我々は、高性能なタイヤ用ゴム材料の研究開発に最新のシミュレーション技術を活用しています。一般にゴム材料開発の現場では、粘弾性、強度、耐候性などの様々な要求性能に応じて配合や工程を調整しています。しかし、その調整には多大な…続きを読む
First-principles Thermodynamics and Statistical Mechanics Simulations of Catalytic Reactions at Solid Surfaces
ISSP Activity Report 2018…続きを読む
Study on physical properties of structural elementary excitations of semiconductor surfaces and interfaces
ISSP Activity Report 2017…続きを読む
Coarse grained MD simulation for fracture and reinforcement of polymer materials
ISSP Activity Report 2018…続きを読む