Building nanoparticles using diamondoids structures as a carrier of the drug: Density functional theory study
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چکیده
منابع مشابه
Density Functional Theory Study of B6C4Si Cluster as a Novel Drug Carrier
The aim of the present study was to prepare new cluster (B6C4Si) as an antibiotic carrier. Density functional theory (DFT) method at the B3LYP level of theory in conjugate with the 6-311G** basis set was used to evaluate the interaction between B6C4Si cluster and Penicillin. Binding parameters, HOMO, LUMO and HOMO- LUMO GAP were calculated. Results show the B6C4Si HOMO–LUMO gap value of 0.13...
متن کاملdensity functional theory study of b6c4si cluster as a novel drug carrier
the aim of the present study was to prepare new cluster (b6c4si) as an antibiotic carrier. density functional theory (dft) method at the b3lyp level of theory in conjugate with the 6-311g** basis set was used to evaluate the interaction between b6c4si cluster and penicillin. binding parameters, homo, lumo and homo- lumo gap were calculated. results show the b6c4si homo–lumo gap value of 0.13...
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The molecular structure of the stable conformation of phosphonic acid in gas phase has beencomputed by employing complete geometry optimization in Density Functional Theory(DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91 that havebeen studied in two series of basis sets: D95** and 6-31+G(d,p) for hydrogen and oxygenatoms; LANL2DZ for phosphorus. Bond lengths and angle...
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ژورنال
عنوان ژورنال: Journal of Garmian University
سال: 2017
ISSN: 2522-3879
DOI: 10.24271/garmian.136