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LeuRS Synthetase: A First-Principles Investigation of the Water-Mediated Editing Reaction
Role of van der Waals corrections in first principles simulations of alkali metal ions in aqueous solutions
Communication: Hydration structure and polarization of heavy alkali ions: A first principles molecular dynamics study of Rb+ and Cs+
Reaction Pathway and Free Energy Landscape of Catalytic Oxidation of Carbon Monoxide Operated by a Novel Supported Gold-Copper Alloy Cluster
Simple but Efficient Method for Inhibiting Sintering and Aggregation of Catalytic Pt Nanoclusters on Metal-Oxide Supports
An atomic-level insight into the basic mechanism responsible for the enhancement of the catalytic oxidation of carbon monoxide on a Cu/CeO2 surface
Self-diffusion in crystalline silicon: A Car-Parrinello molecular dynamics study
Inhomogeneous RVO4 Photocatalyst Systems (R = V. Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu)
The Role of Ni-Based Cocatalyst in Inhomogeneous RVO4 Photocatalyst Systems (R = Y, Gd)
Atom-Scale Reaction Pathways and Free-Energy Landscapes in Oxygen Plasma Etching of Graphene
The absence of a gap state and enhancement of the Mars-van Krevelen reaction on oxygen defective Cu/CeO2 surfaces
Reducing the Cost and Preserving the Reactivity in Noble-Metal-Based Catalysts: Oxidation of CO by Pt and Al–Pt Alloy Clusters Supported on Graphene
Microscopic mechanisms of initial oxidation of Si(100): Reaction pathways and free-energy barriers
Microscopic Mechanisms of Initial Formation Process of Graphene on SiC(0001) Surfaces: Selective Si Desorption from Step Edges
First-Principles Calculations That Clarify Energetics and Reactions of Oxygen Adsorption and Carbon Desorption on 4H-SiC (11(2)over-bar0) Surface
Tuning Magnetic Properties with Pressure in Hybrid Organic-Inorganic Materials: The Case of Copper Hydroxide Acetate
Indirect Four-Electron Oxygen Reduction Reaction on Carbon Materials Catalysts in Acidic Solutions
Formation of a Covalent Glycosyl-Enzyme Species in a Retaining Glycosyltransferase
The initiation mechanisms for surface hydrosilylation with 1-alkenes
Compositional Thresholds and Anomalies in Connection with Stiffness Transitions in Network Glasses

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