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
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
Surface Structure Analysis and Atomic Force Microscopy Simulation Using DFT
ISSP Activity Report 2024, p. 16-23…続きを読む
Ab initio calculation of the rotation effect of oxygen octahedron in Ca2MnO4 on electronic properties
ISSP Activity Report 2024, p. 143-144…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
Understanding Fast Ion Conduction in Inhomogeneous Materials
ISSP Activity Report 2024, p. 358-359…続きを読む
Massively parallel variational Monte Carlo method for excitation spectra augmented by artificial neural networks
ISSP Activity Report 2024, p. 217…続きを読む
Ferromagnetism in CeRh6Ge4: A DFT+DMFT study
ISSP Activity Report 2024, p. 238…続きを読む
Free-energy evaluation of alloys
ISSP Activity Report 2024, p.86…続きを読む
ChiQ: Momentum-dependent susceptibilities in dynamical mean-field theory
ISSP Activity Report 2024, p. 378-379…続きを読む