RIQUIM - Repositorio Institucional de la Facultad de Química - UdelaR

Artículo

Effect of carbon monovacancy on the adsorption of MgH2 on the (8,0) and (8,8) SWCNT

Artículo

The lithiation mechanism of ultrathin 2D ZnO systems working as anode materials for lithium-ion batteries: from Wurtzite to graphene-like structures

Artículo

Novel buckled graphenylene-like InN and its strain engineering effects

Artículo

Li intercalation, electronic and thermodynamic properties in H2Ti3O7 bulk : a theoretical study

Artículo

Mechanistic study of the complex photooxidation of allyl methyl sulfide (AMS): reaction paths and products of addition under different atmospheric conditions

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Helicene adsorption on graphene, hexagonal boron nitride, graphane, and fluorographane

Artículo

Proton-transfer reactions of Re(II)-nitrosyl complexes: Potentiometric studies, DFT and TD-DFT calculations

Artículo

Thermodynamic functions and vibrational properties of Li intercalation in TiO2(B)

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C–doped TiO2(B): a density functional theory characterization

Artículo

Detection of SOF2 and SO2F2 through aluminium nitride nanosheets: a DFT study

Artículo

Optical, electrical and structural properties of Fe doped sodium titanate nanostructures

Artículo

Dinuclear complex of Cu(II) containing chloride and methoxide as bridging ligands: a new crystal structure and DFT calculations.

Artículo

Synthesis and evaluation of new heteroaryl nitrones with spin trap properties.

Artículo

Unraveling the Lithium Bis(trifluoromethanesulfonyl)imide (LiTFSI) Doping Mechanism of Regioregular Poly(3-hexylthiophene): Experimental and Theoretical Study

Artículo

A Zn(II) luminescent complex with a Schiff base ligand : solution, computational and solid state studies

Artículo

DFT study of methanol adsorption on PtCo(111)

Navegue los elementos (16 total) Tagged ‘Teoria funcional de la densidad’

Effect of carbon monovacancy on the adsorption of MgH2 on the (8,0) and (8,8) SWCNT

The lithiation mechanism of ultrathin 2D ZnO systems working as anode materials for lithium-ion batteries: from Wurtzite to graphene-like structures

Novel buckled graphenylene-like InN and its strain engineering effects

Li intercalation, electronic and thermodynamic properties in H2Ti3O7 bulk : a theoretical study

Mechanistic study of the complex photooxidation of allyl methyl sulfide (AMS): reaction paths and products of addition under different atmospheric conditions

Helicene adsorption on graphene, hexagonal boron nitride, graphane, and fluorographane

Proton-transfer reactions of Re(II)-nitrosyl complexes: Potentiometric studies, DFT and TD-DFT calculations

Thermodynamic functions and vibrational properties of Li intercalation in TiO2(B)

C–doped TiO2(B): a density functional theory characterization

Detection of SOF2 and SO2F2 through aluminium nitride nanosheets: a DFT study

Optical, electrical and structural properties of Fe doped sodium titanate nanostructures

Dinuclear complex of Cu(II) containing chloride and methoxide as bridging ligands: a new crystal structure and DFT calculations.

Synthesis and evaluation of new heteroaryl nitrones with spin trap properties.

Unraveling the Lithium Bis(trifluoromethanesulfonyl)imide (LiTFSI) Doping Mechanism of Regioregular Poly(3-hexylthiophene): Experimental and Theoretical Study

A Zn(II) luminescent complex with a Schiff base ligand : solution, computational and solid state studies

DFT study of methanol adsorption on PtCo(111)

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