Search and realization of novel electronic properties of surfaces and interfaces and of nanostructures
ISSP Activity Report 2024, p. 200-201…続きを読む
Prediction of properties of organic ferroelectrics and piezoelectrics by first-principles calculation
ISSP Activity Report 2024, p. 138…続きを読む
Electrochemical reaction analysis using density functional calculation + implicit solvation model 6
ISSP Activity Report 2024, p. 59-60…続きを読む
First-Principles Elucidation of Conducting Mechanisms in OligoEDOT Complexes: Towards Molecular Design Guidelines for High Conductivity
ISSP Activity Report 2024, p. 285…続きを読む
GW + BSE photoabsorption spectra of transition metal doped TiO2 and excited-state TDGW-MD simulation of CH4 + Ni
ISSP Activity Report 2024, p. 79…続きを読む
Photocatalytic versus Thermal Reaction Pathways of CO2 Methanation over Single Ru–Ni/ZrO2 Catalyst Proved by DFT Calculations
ISSP Activity Report 2024, p. 177-178…続きを読む
Surface Structure Analysis and Atomic Force Microscopy Simulation Using DFT
ISSP Activity Report 2024, p. 16-23…続きを読む
Modeling ultrafast electron dynamics: Case studies of elemental metals and carbon nanostructures
ISSP Activity Report 2024, p. 152…続きを読む
Structure analysis of atomic layer alloy with Rashba effect studied by TRHEPD
ISSP Activity Report 2024, p. 358-359…続きを読む
Phase transformation and electric state of high entropy alloys
ISSP Activity Report 2024, p. 159…続きを読む