Zobrazeno 1 - 10 of 29 pro vyhledávání: '"Meryem Evecen"'
1
Preparation, spectroscopic, X-ray crystallographic, DFT, antimicrobial and ADMET studies of N-[(4-flourophenyl)sulfanyl]phthalimide
Autor: Şukriye Çakmak, Tuğba Aycan, Hasan Yakan, Aysel Veyisoğlu, Hasan Tanak, Meryem Evecen
Publikováno v: Acta Crystallographica Section C Structural Chemistry. 79:249-256
N-[(4-Fluorophenyl)sulfanyl]phthalimide (C14H8FNO2S, FP) was synthesized and characterized using X-ray crystallography. It was then investigated via quantum chemical analysis using the density functional theory (DFT) approach, as well as spectrochemi
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::98977f4e6ff3ad136363e46fdead325b
https://doi.org/10.1107/s2053229623003418
Zobrazit plný text záznamu
2
COMPARISON OF PBE AND SCAN FUNCTIONALS ON WATER-SILICA SURFACE INTERACTION
Autor: Meryem EVECEN, Ongun OZCELİK
Publikováno v: Volume: 2, Issue: 2 42-49
Journal of Amasya University the Institute of Sciences and Technology
Silikanın alfa kuvars fazının su ile etkileşimi yoğunluk fonksiyonel teorisi ile moleküler düzeyde incelenmiştir. PBE ve SCAN fonksiyonelleri ile oluşturulan ilk prensip hesaplamalarında su molekülü Si atomları aracılığıyla alfa kuva
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a053e6b4951ce7668b468096c9453a54
https://doi.org/10.54559/jauist.1042304
Zobrazit plný text záznamu
4
Structural, spectroscopic and electronic properties of 4-bromo-5-fluoro-2-((3-nitrophenylimino)methyl)phenol Schiff-base molecule: Experimental and theoretical investigations
Autor: Hasan Tanak, İlhan Bozkurt, Meryem Evecen, Erbil Ağar
Publikováno v: Journal of Molecular Structure. 1197:9-18
A new Schiff-base 4-bromo-5-fluoro-2-((3-nitrophenylimino)methyl)phenol compound was synthesized and characterized using FT-IR, UV-Vis, NMR and single-crystal X-ray diffraction method. In addition to molecular geometry, vibrational frequencies and el
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8241535500e05006a27c243dcb7819a5
https://doi.org/10.1016/j.molstruc.2019.07.034
Zobrazit plný text záznamu
5
Pressure effects on structural, electronic and anisotopic elastic properties of Si doped RuGe compound with different concentrations by first-principles calculations
Autor: Yasemin Oztekin Ciftci, Cansu Coban, Meryem Evecen, İlknur Kars Durukan
Publikováno v: Materials Chemistry and Physics. 291:126695
In this study, we have performed first-principles density functional theory (DFT) calculations to investigate pressure and composition effects on the structural, elastic, and electronic properties of silicon doped RuGe ternary compounds (RuSixGe1-x)
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::56dc8454ac6c5a435dd6fa7ee2295656
https://doi.org/10.1016/j.matchemphys.2022.126695
Zobrazit plný text záznamu
7
Crystal and Molecular Structure of 2-(4-Ethoxyphenyl)isoindoline-1,3-dione
Autor: Meryem Evecen, Hasan Tanak, Gülcan Duru, Erbil Ağar
Publikováno v: Crystallography Reports. 63:1116-1119
WOS: 000453256000010 The 2-(4-ethoxyphenyl)isoindoline-1,3-dione has been synthesized and characterized by X-ray single-crystal diffraction. The compound crystallizes in the orthorhombic sp. gr. Pna2(1) with four molecules in the unit cell and one mo
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::366268f93b46c644907c72d13a1c72e2
https://doi.org/10.1134/s1063774518070088
Zobrazit plný text záznamu
8
Analysis on molecular, spectroscopic and electronic behavior of 4,4'-(butane-1,4-diyl)bis(1-((1-(4-chlorobenzyl)-1H-1,2,3-triazol-5-yl)methyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one): A theoretical approach
Autor: Yasemin Ünver, Fatih Çelik, Hasan Tanak, Meryem Evecen, Levent Semiz
Publikováno v: Journal of Molecular Structure. 1174:60-66
In this study, 4,4'-(butane-1,4-diyl)bis(1-((1-(4-chlorobenzyl)-1H-1,2,3-triazol-5-yl)methyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one) was synthesized and characterized by FT-IR, 1H NMR and 13C NMR. In addition, quantum chemical calculations of the struc
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ab83e23298e330331574715cf08241b1
https://doi.org/10.1016/j.molstruc.2018.03.127
Zobrazit plný text záznamu
9
Schiff Bazlı C16H16BrNO3 Molekülünün Yapısal, Konformasyonel ve Spektoskopik Özellikleri: Teorik İnceleme
Autor: Meryem Evecen
Publikováno v: Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi. 22:1591-1600
The Schiff- bases compound C16H16BrNO3 molecular geometry, vibrational frequencies and electronic properties(total energy, dipole moment, electronegativity, chemical hardness and softness) were investigated using DFT(B3LYP) method. Besides, the confo
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::2d174deb9a84153b9b924a135089eafd
https://doi.org/10.16984/saufenbilder.334104
Zobrazit plný text záznamu
10
Theoretical investigation of the electronic structure, elastic, dynamic properties of intermetallic compound NiBe under pressure
Autor: Yasemin Oztekin Ciftci, Meryem Evecen
Publikováno v: The European Physical Journal B. 94
From the beryllide group, NiBe is a hybrid material of CsCl (B2) type structure and presents a large range of stoichiometry. In this paper, we have studied the structural, electronic, elastic, and dynamic properties of NiBe intermetallic compound und
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11cd11dfc25ccd90b7c1982b95c395ba
https://doi.org/10.1140/epjb/s10051-020-00044-0
Zobrazit plný text záznamu

Vyhledávací nástroje:

Upřesnit hledání

Omezení vyhledávání
Plný text Recenzováno Digitální knihovna AV ČR
Zdroje