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1h-benzimidazole-2-karboksilik asit molekülünün titreşimsel spektrumlarının teorik ve deneysel yöntemlerle incelenmesi

Sarıtaş, Hümeyra; Atiş, Murat (Nevşehir Hacı Bektaş Veli Üniversitesi, 2013-06-01)

Bu çalışmamızda 1H-Benzimidazole-2-Karboksilik Asit molekülünün yapısal ve titreşimsel özellikleri deneysel ve teorik olarak incelenmiştir. Moleküllerin FT-IR ve FT-Raman spektrumları ayrı ayrı 4000-650 ve 3500-50 cm-1 ...
4-(Metilsülfanil)fenilboronik asit molekülünün titreşim spektrumlarının deneysel ve teorik yöntemlerle incelenmesi

Yalçın, Yener; Atiş, Murat (Nevşehir Hacı Bektaş Veli Üniversitesi, 2015-02)

Bu çalışmada 4-(metilsülfanil)fenilboronik asit molekülünün yapı ve titreşim frekansları analizi yapıldı. En düşük enerjili konformasyon tespit edildi. Bu yapının geometrik parametreleri ve titreşim frekansları Gaussian ...
A comprehensive study on electronic structure and optical properties of carbon nanotubes with doped B, Al, Ga, Si, Ge, N, P and As and different diameters

Muz, İskender (Elsevier, 2019-09-25)

Density functional theory (DFT) is used for investigating the electronic structure and optical properties carbon nanotubes (CNTs) with doped B, Al, Ga, Si, Ge, N, P and As and different diameters. Our results show that the ...
A density functional theory study on favipiravir drug interaction with BN-doped C60 heterofullerene

Muz, İskender; Göktaş, Fahrettin; Kurban, Mustafa (Elsevier, 2022-01)

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 ...
A DFT study on stability and electronic structure of AlN nanotubes

Muz, İskender (Elsevier, 2021-03-01)

Structural, energetic, electronic, reactivity and stability properties of armchair (3,3), (4,4), (5,5), (6,6), (7,7), (8,8), (9,9) and (10,10) aluminum nitride nanotubes (AlNNTs) with different diameter have been probed ...
A First-Principles evaluation on the interaction of 1,3,4-Oxadiazole with pristine and B-, Al-, Ga-doped C60 fullerenes

Muz, İskender (Elsevier, 2021-08-01)

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 ...
Arsenik katkılı bor (asbn; n=1-9) topaklarının yapısal ve elektronik özelliklerinin İncelenmesi

ŞANLI, Kazım; MUZ, İskender (Nevşehir Hacı Bektaş Veli Üniversitesi, 2019-04)

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 ...
Arsenik Katkılı Bor (Asbn; N=1-9) Topaklarının Yapısal Ve Elektronik Özelliklerinin İncelenmesi

Şanlı, Kazım; Muz, İskender (Nevşehir Hacı Bektaş Veli Üniversitesi, 2019-04)

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 ...
Electronic structures and bonding of graphdiyne and its BN analogs: Transition from quasi-planar to planar sheets

Muz, İskender (Elsevier, 2020-12-15)

We demonstrate a possible structural transition from graphdiyne (GDY) to boron nitride (BN)-diyne (C90-18n(BN)9nH18; n = 0-5) sheets using the density functional theory (DFT). The aim of this study is to investigate the ...
Sensing capability and diameter-dependent electronic structure of boron nitride nanotubes

Muz, İskender (Elsevier, 2021-06)

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 ...
Structural and electronic properties of B6-nCnHn (n=0-6) series upon the substitution of boron atoms by the CH groups: A density functional theory study

Muz, İskender (DergiPark, 2019-06-01)

In this study, the structural and energetic properties of B6-nCnHn (n=0-6) series were investigated using Density Functional Theory (DFT) approach. Adiabatic ionization potential (AIP), vertical ionization potential (VIP), ...
Structural transition of C6-nSinNH7 at n=0-6 clusters upon substitution of carbon by silicon

Muz, İskender (Elsevier, 2019-09-01)

The structural and energetic properties of C6−nSinNH7 (n = 0–6) clusters are examined using quantum chemical methods. Global minimum and low-lying isomers are generated by Molclus program, which is an optimization strategy ...
Theoretical investigation of the adsorption behaviors of fluorouracil as an anticancer drug on pristine and B-, Al-, Ga-doped C36 nanotube

Muz, İskender (Elsevier, 2020-07-01)

Density functional theory (DFT) is used to examine the formation possibility of a stable interaction between 5-fluorouracil (5-FU) drug molecule and a pristine, boron (B), aluminum (Al), and gallium (Ga)-doped carbon ...