نتایج جستجو برای: density functional calculations

تعداد نتایج: 1040617  

Journal: :Journal of the Brazilian Chemical Society 1999

Journal: :Catalysts 2021

Catalysis plays a fundamental role in the establishment of sustainable chemical technologies that are efficient terms energy and atoms [...]

پایان نامه :دانشگاه تربیت معلم - تهران - دانشکده علوم 1393

in this thesis, structural, electronical, and optical properties of inverse pervskite(ca3pbo) in cubic phase have been investigated.the calculation have been done based on density functional theory and according to generalized gradiant approximate (gga) as correlating potential. in order to calculate the configurations, implementing in the wien2k code have been used from 2013 version. first of ...

Journal: :International Journal of Quantum Chemistry 2017

تارقلی, احسان, صفی رحمانی‌فر, محمد, موسوی‌خوشدل, سید‌مرتضی,

In this study, quantum capacitance of graphene-based electrodes is evaluated using Density Functional Theory (DFT) calculations. The obtained results showed that quantum capacitance of graphene-based supercapacitors could be significantly improved by existence of structural defects on the graphene sheets at sufficiently high concentrations because of creating impure states resulted from carbon ...

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