In this study, we have performed a thorough examination of density functional theory (DFT) and time-dependent (TD) DFT to investigate the structural and optoelectronic properties of 3d-transition metals (Cu, Fe, Mn, Ni, V ...

We have performed to study the possibility of a stable interaction between favipiravir drug molecule and BN- doped C60 (CBN) heterofullerene. The structural, electronic, reactivity and optical properties for the mentioned ...

In this study, the interaction of 1,3,4-oxadiazole with pristine and B-, Al-, Ga-doped C60 fullerenes were examined by density functional theory (DFT) for the first time. The results demonstrate that doping B, Al, Ga atoms ...

In this study, we studied the structural and electronic properties in the (n = 0–5) series using ab initio calculations. We performed global minimum and low-lying isomers search for the C5H8, Si, , , and stoichiometries ...

Bu çalışmada, n=1-9 aralığındaki saf bor atom topakları (Bn) ile arsenik katkılı bor topaklarının (AsBn) elektronik ve yapısal özellikleri incelendi. Bu çalışmada yapılan hesaplamalar Yoğunluk Fonksiyon Teorisi (DFT/B3LYP ...

The performance of organic cells based on bulk heterojunctions (BHJs) has improved recently, but further improvements are necessary. In this work, we have carried out a thorough examination using density functional theory ...

The electronic structure and structural and optoelectronic properties of hexathiopentacene (HTP) nanorings have been carried out by density functional theory (DFT) and time-dependent DFT (TD-DFT). Herein, the binding energy ...

The aims of this study were to enhance electronic, photophysical and optical properties of molecular semiconductors. For this purpose, the isomers of the B-doped molecule (5,5′-Dibromo-2,2′-bithiophene) have been investigated ...

The sensing and diameter-dependent properties of armchair Boron Nitride nanotubes (BNNTs) were scrutinized based on density functional theory (DFT) to find out their electronic structure and carbon monoxide (CO) sensing ...