RIQUIM - Repositorio Institucional de la Facultad de Química - UdelaR

Concentration dependence of the band gaps of phosphorus and sulfur doped graphene

Tags: Fósforo, Grafeno, Sulfuro

Tuning the electronic properties of doped bilayer graphene with small structural changes

Tags: Grafeno, Propiedades electrónicas

Theoretical investigation of the stacking interactions between curved conjugated systems and their interaction with fullerenes

Tags: Formación de complejos, Investigaciones teóricas, Sistemas conjugados

Monolayer and Bilayer Graphene Functionalized with Nitrene Radicals

Tags: Grafeno, Nanotecnología

Improving the Chemical Reactivity of Single Wall Carbon Nanotubes with Lithium Doping

Tags: Carbon, Litio, Nanotecnología

Coupled cluster, B2PLYP and M06-2X investigation of the thermochemistry of five-membered nitrogen containing heterocycles, furan, and thiophene

Tags: Heterociclos, Termodinámica

Chemical reactivity of Lithium doped monolayer and bilayer graphene

Tags: Grafeno

When noncovalent interactions are stronger than covalent bonds : Bilayer graphene doped with second row atoms, aluminum, silicon , phosphorus and sulfur

Tags: Grafeno, Química Física

Theoretical investigation of Carbon-Sulfur triple bonds

Tags: Azufre, Cálculos Ab initio, Cálculos de la densidad, Carbon

Theoretical characterization of the HSOH, H2SO and H2OS isomers

Tags: Espectroscopía vibracional, Química de combustión, Sulfuros - compuestos, Termoquímica

Methane adsorption inside and outside pristine and N-doped single wall carbon nanotubes

Tags: Absorción de gases, Carbon, Metano, Nanotubos

Spin contamination in XOO radicals X = F, CI, Br, HO : |b How is the investigation of the HOOO radical affected

Tags: Contaminación de vuelta, Química Física

Investigation of H2 Physisorption on Corannulene (C2OH10), Tetraindenocorannulene (C44H18), Pentaindenocorannulene (C5OH2O), C60, and their nitrogen derivatives

Tags: Nitrogeno-Derivados, Química Física

Heat of formation and thermochemical parameters of Silole

Tags: Termoquímica

Complete basis set and density functional determination of the enthalpy of formation of the controversial H03 radical : a discrepancy between theory and experiment

Tags: 2002, Agua, Ätomos, Bibliografía Nacional Química, Cinetica, Termoquímica

Theoretical characterization of the thiosulfeno radical : HS2

Tags: Química Física, Tiosulfeno

Thermochemistry of the Hypobromous and Hypochlorous acids : HOBr and HOCL

Tags: Termoquímica

Spectroscopic constants and potential energy curves of gallium nitride (GaN) and ions: GaN+ and GaN−

Tags: Química Física

Theoretical investigation of nitrogen disubstituted corannulenes

Tags: Isómeros, Nitrógeno, Química cuántica

Thermochemistry of 35 selected sulfur compounds, a comparison between experimented and theory

Tags: Cálculos de referencia, Química de combustión, Química teórica, Sulfuros inorgánicos, Termoquímica

Theoretical characterization of thioepoxidated single wall carbon nanotubes

Tags: Carbon, Fisicoquímica, Nanotubos

Coupled cluster investigation on the thermochemistry of dimethyl sulfide, dimethyl disulfide and their dissociation products: the problem of the enthalpy of formation of atomic sulfur

Tags: Azufre atómico, Disulfuro de dimetilo, Sulfuro de Dimetilo, Termoquímica

A comparative study on the performance of subphthalocyanines and corannulene derivatives as receptors for fullerenes

Tags: Fullereno

Stability and Electronic Properties of Biphenylene Based Functionalized Nanoribbons and Sheets

Tags: Bifenileno, Nanotecnología

Design and characterization of two strong fullerene receptors based on ball–socket interactions

Tags: Fullereno, Química Física

Browse Items (6657 total)

Featured Item

Las redes metalicas y sus bandas escondidas

Concentration dependence of the band gaps of phosphorus and sulfur doped graphene

Tuning the electronic properties of doped bilayer graphene with small structural changes

Theoretical investigation of the stacking interactions between curved conjugated systems and their interaction with fullerenes

Monolayer and Bilayer Graphene Functionalized with Nitrene Radicals

Improving the Chemical Reactivity of Single Wall Carbon Nanotubes with Lithium Doping

Coupled cluster, B2PLYP and M06-2X investigation of the thermochemistry of five-membered nitrogen containing heterocycles, furan, and thiophene

Chemical reactivity of Lithium doped monolayer and bilayer graphene

When noncovalent interactions are stronger than covalent bonds : Bilayer graphene doped with second row atoms, aluminum, silicon , phosphorus and sulfur

Theoretical investigation of Carbon-Sulfur triple bonds

Theoretical characterization of the HSOH, H2SO and H2OS isomers

Methane adsorption inside and outside pristine and N-doped single wall carbon nanotubes

Spin contamination in XOO radicals X = F, CI, Br, HO : |b How is the investigation of the HOOO radical affected

Investigation of H2 Physisorption on Corannulene (C2OH10), Tetraindenocorannulene (C44H18), Pentaindenocorannulene (C5OH2O), C60, and their nitrogen derivatives

Heat of formation and thermochemical parameters of Silole

Complete basis set and density functional determination of the enthalpy of formation of the controversial H03 radical : a discrepancy between theory and experiment

Theoretical characterization of the thiosulfeno radical : HS2

Thermochemistry of the Hypobromous and Hypochlorous acids : HOBr and HOCL

Spectroscopic constants and potential energy curves of gallium nitride (GaN) and ions: GaN+ and GaN−

Theoretical investigation of nitrogen disubstituted corannulenes

Thermochemistry of 35 selected sulfur compounds, a comparison between experimented and theory

Theoretical characterization of thioepoxidated single wall carbon nanotubes

Coupled cluster investigation on the thermochemistry of dimethyl sulfide, dimethyl disulfide and their dissociation products: the problem of the enthalpy of formation of atomic sulfur

A comparative study on the performance of subphthalocyanines and corannulene derivatives as receptors for fullerenes

Stability and Electronic Properties of Biphenylene Based Functionalized Nanoribbons and Sheets

Design and characterization of two strong fullerene receptors based on ball–socket interactions