Ab initio calculations

Are Aluminoxanes Nanotubular? Structural Evidence from a Quantum Chemical Study

Polymerization / Ab initio calculations / Nanostructures / CHEMICAL SCIENCES / Structure Elucidation

Are Aluminoxanes Nanotubular? Structural Evidence from a Quantum Chemical Study

Polymerization / Ab initio calculations / Nanostructures / CHEMICAL SCIENCES / Structure Elucidation

Pd1/MgO(): a model system in nanocatalysis

Condensed Matter Physics / Quantum Physics / Surface Science / Ab initio calculations / Carbon Monoxide / Infrared spectroscopy / Palladium / CO oxidation / Thermal Stability / Model System / Thermal desorption spectroscopy / Ab Initio Calculation / Surface Defects / Magnesium Oxide / Thermal desorption / Infrared spectroscopy / Palladium / CO oxidation / Thermal Stability / Model System / Thermal desorption spectroscopy / Ab Initio Calculation / Surface Defects / Magnesium Oxide / Thermal desorption

Crystal chemistry peculiarities of Cs2Te4O12

Inorganic Chemistry / Vibrations / Raman Spectroscopy / Solid State Chemistry / Vibration / Ab initio calculations / Crystal chemistry / Crystal structure / Electron Transfer / Lattice Beam Model / First record / Lattice Dynamics / Cesium / Solid State / Raman Spectra / Absorption Spectra / Polarizability / Ab initio calculations / Crystal chemistry / Crystal structure / Electron Transfer / Lattice Beam Model / First record / Lattice Dynamics / Cesium / Solid State / Raman Spectra / Absorption Spectra / Polarizability

Designing Paramagnetic Circulenes

Ab initio calculations / Magnetic Properties / CHEMICAL SCIENCES

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