Time - dependent current - density - functional theory for molecules
نویسندگان
چکیده
منابع مشابه
Photosensitizing properties for porphyrazine and some derivatives
We have investigated photosensitizing properties for porphrazine and eleven of its related derivatives based on time-dependent density functional theory (TD-DFT) calculations. The modles have been divided into two categories based on the existence of CN functional group in one category but not in the other one. The other functional groups include H, CH3, F, CF3, C6H5, and C6F5 counterparts. The...
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ABSTRACT The application of many hetero-aromatic compounds in pharmaceutical and dye industries make the theoretical study of their dipole moment (µ) oscillator strength (f) and other photo-physical properties worthwhile. These properties determine the solubility of many compounds; predict the relationship between their structures, properties and performance. The f, µ, α, transition dipole mome...
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The complexes between C20 and C2 X4 , C2 X2 (X = H, F, Cl, Br) have been studied theoretically at the B3LYP/6-311G (d,p) level. The calculations include the optimized geometries, the interaction energies, aromaticity and thermodynamic. The interaction energies ranging from -60 to -101 kcal/mol and being ordered as: X = F> Cl > Br. Natural bond orbital (NBO) analysis has been performed on all ge...
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Density functional theory calculations were performed to investigate the interactions of NH3 molecules with TiO2/MoS2 nanocomposites in order to completely exploit the adsorption properties of these nanocomposites. Given the need to further comprehend the behavior of the NH3 molecules oriented between the TiO2 nanoparticle and MoS2 monolayer, we have geometrically optimized the complex systems ...
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متن کاملNH3 sensors based on novel TiO2/MoS2 nanocomposites: Insights from density functional theory calculations
Density functional theory calculations were performed to investigate the interactions of NH3 molecules with TiO2/MoS2 nanocomposites in order to completely exploit the adsorption properties of these nanocomposites. Given the need to further comprehend the behavior of the NH3 molecules oriented between the TiO2 nanoparticle and MoS2 monolayer, we have geometrically optimized the complex systems ...
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