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Laboratory of Molecular Simulation

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Laboratory of Molecular Simulation

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Ruthenium Dispersion: A Key Parameter for the Stability of Supported Ruthenium Catalysts during Catalytic Supercritical Water Gasification

Molecular Level Characterization of the Structure and Interactions in Peptide-Functionalized Metal-Organic Frameworks

Chiral Phosphoric Acid Catalyzed Asymmetric Ugi Reaction by Dynamic Kinetic Resolution of the Primary Multicomponent Adduct

Two-phase flow effects on the CO2 injection pressure evolution and implications for the caprock geomechanical stability

Copper-Catalyzed Formal [2+2+1] Heteroannulation of Alkenes, Alkylnitriles, and Water: Method Development and Application to a Total Synthesis of (±)-Sacidumlignan D

Ketenimines from Isocyanides and Allyl Carbonates: Palladium-Catalyzed Synthesis of β,γ-Unsaturated Amides and Tetrazoles

A Rhodium Nanoparticle-Lewis Acidic Ionic Liquid Catalyst for the Chemoselective Reduction of Heteroarenes

Online Detection of Selenium and Its Retention in Reducing Gasification Atmosphere

Interfacial charge rearrangement and intermolecular interactions: Density-functional theory study of free-base porphine adsorbed on Ag(111) and Cu(111)

Copper-catalysed cyanoalkylative cycloetherification of alkenes to 1,3-dihydroisobenzofurans: development and application to the synthesis of citalopram