نتایج جستجو برای: hybrid functional

تعداد نتایج: 765413  

Journal: :journal of physical & theoretical chemistry 2012
m. seyedhosseini m. monajjemi k . zare

to investigate the electromagnetic interaction of molecules inside the nanotubes, first, the structure of nanotubes b16n16 was optimized with hybrid density functional theory (b3lyp) using the epr-ii basis set, then cu, cu+, cu++ were located in nanotube and we studied the total energy, band gap energy, electrical potential, changes of band gap energy in terms of total energy and dipole moment ...

Journal: :Physical review applied 2021

Ventilation barriers allowing simultaneous sound blocking and free airflow passage are of great challenge but necessary for particular scenarios calling sound-proofing ventilation. Previous works based on local resonance or Fano-like interference serve a narrow working range around the resonant destructive-interference frequency. Efforts made broadband designs show limited bandwidth typically s...

Journal: :Journal of Chemical Theory and Computation 2018

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