Atsushi Ishikawa
0000-0001-6908-831X
National Institute for Materials Science
41 papers found
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On‐Surface Synthesis of Porphyrin‐Complex Multi‐Block Co‐Oligomers by Defluorinative Coupling
Combining Generative Adversarial Network and First-Principles Based Microkinetics for Heterogeneous Catalyst Design
A First-Principles Microkinetics for Homogeneous–Heterogeneous Reactions: Application to Oxidative Coupling of Methane Catalyzed by Magnesium Oxide
Efficient Oxygen Evolution Electrocatalysis on CaFe2O4 and Its Reaction Mechanism
C–H Bond Activation of Methane through Electronic Interaction with Pd(110)
Theoretical prediction by DFT and experimental observation of heterocation-doping effects on hydrogen adsorption and migration over the CeO2(111) surface
Hybrid Functional Study of H-Abstraction from Methane by Li-Doped, Pristine and Stepped MgO(100) and MgO(110) Surfaces
Surface Rashba-Edelstein Spin-Orbit Torque Revealed by Molecular Self-Assembly
Agglomeration Suppression of a Fe-Supported Catalyst and its Utilization for Low-Temperature Ammonia Synthesis in an Electric Field
What Is the Active Site for the Oxidative Coupling of Methane Catalyzed by MgO? A Metadynamics-Biased Ab Initio Molecular Dynamics Study
Heteroatom doping effects on interaction of H2O and CeO2 (111) surfaces studied using density functional theory: Key roles of ionic radius and dispersion
Governing factors of supports of ammonia synthesis in an electric field found using density functional theory
Temperature- and pressure-dependent adsorption configuration of NO molecules on Rh(111) surface: A theoretical study
Reaction energy benchmarks of hydrocarbon combustion by Gaussian basis and plane wave basis approaches
Theoretical Analysis on Temperature- and Pressure-Dependences of NO-CO-O2 Reaction on Rh(111) Surface
Machine learning prediction of coordination energies for alkali group elements in battery electrolyte solvents
The important role of N2H formation energy for low-temperature ammonia synthesis in an electric field
First-Principles Microkinetic Analysis of NO + CO Reactions on Rh(111) Surface toward Understanding NOx Reduction Pathways
Electron-Hopping Brings Lattice Strain and High Catalytic Activity in the Low-Temperature Oxidative Coupling of Methane in an Electric Field
Catalytic performance of Ru, Os, and Rh nanoparticles for ammonia synthesis: A density functional theory analysis
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