Novel method of self‐interaction corrections in density functional calculations
نویسندگان
چکیده
منابع مشابه
NH3 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 ...
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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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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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2001
ISSN: 0020-7608,1097-461X
DOI: 10.1002/1097-461x(2001)81:4<247::aid-qua1>3.3.co;2-0