Search Results - DENSITY functional theory

1

Academic Journal

MC19 (M = B, Si, Al and Ga) fullerenes: Adsorption mechanisms of 1,4-diformylpiperazine

Authors: Alver, Özgür, Parlak, Cemal, Ramasami, Ponnadurai

Contributors: Anadolu Üniversitesi, Fen Fakültesi, Fizik Bölümü, Alver, Özgür

Subject Terms: C20 Fullerene, Binding Energy, Chemical Stability, Density Functional Theory

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Relation: Adsorption Science & Technology; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://dx.doi.org/10.1177/0263617417722922; https://hdl.handle.net/11421/16508; 36; 1.Şub; 788; 796

Availability: https://doi.org/10.1177/0263617417722922
https://hdl.handle.net/11421/16508

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2

Academic Journal

Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine

Authors: Alver, Özgür, Parlak, Cemal, Elzagheid, Mohamed I., Ramasami, Ponnadurai

Contributors: Anadolu Üniversitesi, Fen Fakültesi, Fizik Bölümü, Alver, Özgür

Subject Terms: C20, Density Functional Theory, Binding Energy, Interaction Mechanism

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Relation: Adsorption Science & Technology; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://dx.doi.org/10.1177/0263617417722923; https://hdl.handle.net/11421/16509; 36; 1.Şub; 797; 804

Availability: https://doi.org/10.1177/0263617417722923
https://hdl.handle.net/11421/16509

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3

Academic Journal

Experimental and computational studies on the absorption properties of novel formazan derivatives

Authors: Türkoğlu, Gülsen, Çınar, M. Emin

Contributors: Anadolu Üniversitesi, Fen Fakültesi, Fizik Bölümü

Subject Terms: Formazans, Uv-Visible Absorption Spectroscopy, Substituent Effect, Solvent Effect, Density Functional Theory (Dft)

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Relation: Turkish Journal of Chemistry; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://dx.doi.org/10.3906/kim-1701-50; https://hdl.handle.net/11421/17221; 41; 710; +

Availability: https://doi.org/10.3906/kim-1701-50
https://hdl.handle.net/11421/17221

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4

Academic Journal

Strained band edge characteristics from hybrid density functional theory and empirical pseudopotentials: GaAs, GaSb, InAs and InSb

Authors: Cakan, Aslı, Sevik, Cem, Bulutay, Ceyhun

Contributors: Anadolu Üniversitesi, Mühendislik Fakültesi, Sevik, Cem

Subject Terms: Strain In Semiconductors, Deformation Potential, Electronic Band Structure, Density Functional Theory, Hybrid Functionals, Empirical Pseudopotential Method

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Relation: Journal of Physics D-Applied Physics; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://dx.doi.org/10.1088/0022-3727/49/8/085104; https://hdl.handle.net/11421/19798; 49

Availability: https://doi.org/10.1088/0022-3727/49/8/085104
https://hdl.handle.net/11421/19798

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5

Academic Journal

Syntheses of and structural studies on some square planar dithiophosphonato Ni(II) complexes, octahedral pyridine derivatives thereof and X-ray crystallography, DFT and molecular docking studies of the latter

Authors: Sağlam, Ertuğrul Gazi, Bulat, Elif, Zeyrek, Celal Tuğrul, Dal, Hakan, Hökelek, Tuncer

Contributors: Anadolu Üniversitesi, Fen Fakültesi, Fizik Bölümü, Dal, Hakan

Subject Terms: Dithiophosphonates, Pyridine Dithiophosphonato Nickel Complexes, Thio-Phosphorus Compounds, Density Functional Theory, Molecular Docking

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Relation: Journal of Molecular Structure; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://dx.doi.org/10.1016/j.molstruc.2018.09.084; https://hdl.handle.net/11421/16692; 1178; 112; 125

Availability: https://doi.org/10.1016/j.molstruc.2018.09.084
https://hdl.handle.net/11421/16692

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6

Academic Journal

Electronic structure and optical properties of Schiff base hydrazone derivatives by solution technique for optoelectronic devices: Synthesis, experiment and quantum chemical investigation

Authors: Sidir, İsa, Sidir, Yadigar Gülseven, Berber, Halil, Demiray, Ferhat

Contributors: Anadolu Üniversitesi, Fen Fakültesi, Fizik Bölümü, Berber, Halil

Subject Terms: Hydrazone, Schiff Base, Optical Properties, Energy Band Gap, Refractive Index, Density Functional Theory, Electric Field

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Relation: Journal of Molecular Structure; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://dx.doi.org/10.1016/j.molstruc.2018.08.067; https://hdl.handle.net/11421/16583; 1176; 31; 46

Availability: https://doi.org/10.1016/j.molstruc.2018.08.067
https://hdl.handle.net/11421/16583

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7

Academic Journal

Electronic and mechanical properties of stiff rhenium carbide monolayers: A first-principles investigation

Authors: Siriwardane, Edirisuriya M. D., Karki, Pragalv, Sevik, Cem, Çakır, Deniz

Contributors: Anadolu Üniversitesi, Mühendislik Fakültesi, Makine Mühendisliği Bölümü, Sevik, Cem

Subject Terms: Density Functional Theory, Rhenium Carbide Monolayers, Electronic Properties, Mechanical Properties

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Relation: Applied Surface Science; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://dx.doi.org/10.1016/j.apsusc.2018.07.058; https://hdl.handle.net/11421/21400; 458; 762; 768

Availability: https://doi.org/10.1016/j.apsusc.2018.07.058
https://hdl.handle.net/11421/21400

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8

Academic Journal

Synthesis, spectroscopic characterization and DFT calculations of novel Schiff base containing thiophene ring

Authors: Ermiş, Emel

Contributors: Anadolu Üniversitesi, Fen Fakültesi, Fizik Bölümü, Ermiş, Emel

Subject Terms: 2-Hydroxy-5-(Thiophen-2-Yl)Benzaldehyde, 2-Amino-6-Methylbenzoic Acid, Schiff Base, Vibrational Spectroscopy, Nmr Chemical Shifts, Density Functional Theory (Dft)

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Relation: Journal of Molecular Structure; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://dx.doi.org/10.1016/j.molstruc.2017.11.089; https://hdl.handle.net/11421/16809; 1156; 91; 104

Availability: https://doi.org/10.1016/j.molstruc.2017.11.089
https://hdl.handle.net/11421/16809

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9

Academic Journal

A new 2,2 '-oxydianiline derivative symmetrical azomethine compound containing thiophene units: Synthesis, spectroscopic characterization (UV-Vis, FTIR, H-1 and C-13 NMR) and DFT calculations

Authors: Ermiş, Emel, Durmus, Kaan, Aygüzer, Ömer Uğur, Berber, Halil, Güllü, Mustafa

Contributors: Anadolu Üniversitesi, Fen Fakültesi, Fizik Bölümü, Ermiş, Emel, Berber, Halil

Subject Terms: 2-Hydroxy-5-(Thiophen-2-Yl)Benzaldehyde, 2,2 '-Oxydianiline, Vibrational Spectroscopy, Nmr Chemical Shifts, Density Functional Theory (Dft)

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Relation: Journal of Molecular Structure; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://dx.doi.org/10.1016/j.molstruc.2018.05.021; https://hdl.handle.net/11421/16807; 1168; 115; 126

Availability: https://doi.org/10.1016/j.molstruc.2018.05.021
https://hdl.handle.net/11421/16807

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10

Academic Journal

Interaction mechanisms and structural properties of MC19 (M = Si and Al) fullerenes with chlorophenylpiperazine isomers

Authors: Alver, Özgür, Bilge, Metin, Atar, Necip, Parlak, Cemal, Şenyel, Mustafa

Contributors: Anadolu Üniversitesi, Fen Fakültesi, Fizik Bölümü, Alver, Özgür, Şenyel, Mustafa

Subject Terms: Chlorophenylpiperazines, C20 Fullerene, Density Functional Theory, Electronic Properties

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Relation: Journal of Molecular Liquids; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://dx.doi.org/10.1016/j.molliq.2017.01.100; https://hdl.handle.net/11421/16495; 231; 202; 205

Availability: https://doi.org/10.1016/j.molliq.2017.01.100
https://hdl.handle.net/11421/16495

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11

Academic Journal

Synthesis, spectral and quantum chemical studies and use of (E)-3-[(3,5-bis(trifluoromethyl)phenylimino)methyl]benzene-1,2-diol and its Ni(II) and Cu(II) complexes as an anion sensor, DNA binding, DNA cleavage, anti-microbial, anti-mutagenic and anti-cancer agent

Authors: Ünver, Hüseyin, Boyacıoğlu, Bahadır, Zeyrek, Celal Tuğrul, Yıldız, Mustafa, Demir, Neslihan, Yildrim, Nuray, Elmali, Ayhan

Contributors: Anadolu Üniversitesi, Fen Fakültesi, Biyoloji Bölümü

Subject Terms: Density Functional Theory, Cytotoxicity, Dna Cleavage, Dna Binding, Anion Sensors

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Relation: Journal of Molecular Structure; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://dx.doi.org/10.1016/j.molstruc.2016.06.058; https://hdl.handle.net/11421/16020; 1125; 162; 176

Availability: https://doi.org/10.1016/j.molstruc.2016.06.058
https://hdl.handle.net/11421/16020

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12

Academic Journal

Synthesis, biological activity, DNA binding and anion sensors, molecular structure and quantum chemical studies of a novel bidentate Schiff base derived from 3,5-bis(triflouromethyl)aniline and salicylaldehyde

Authors: Yıldız, Mustafa, Karpuz, Özge, Zeyrek, Celal Tuğrul, Boyacıoğlu, Bahadır, Dal, Hakan, Demir, Neslihan, Ünver, Hüseyin

Contributors: Anadolu Üniversitesi, Fen Fakültesi, Fizik Bölümü, Dal, Hakan

Subject Terms: Schiff Base, Density Functional Theory, Antimicrobial Activity, Tautomerism, Calf Thymus-Dna, Anion Sensors

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Relation: Journal of Molecular Structure; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://dx.doi.org/10.1016/j.molstruc.2015.03.047; https://hdl.handle.net/11421/16729; 1094; 148; 160

Availability: https://doi.org/10.1016/j.molstruc.2015.03.047
https://hdl.handle.net/11421/16729

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13

Academic Journal

Estimation of ground and excited states dipole moments of alpha-hydroxy phenyl hydrazone derivatives: Experimental and quantum chemical methods

Authors: Sidir, İsa, Sidir, Yadigar Gülseven, Demiray, Ferhat, Berber, Halil

Contributors: Anadolu Üniversitesi, Fen Fakültesi, Fizik Bölümü, Berber, Halil

Subject Terms: Hydrazone, Dipole Moment, Solvatochromic Shift, Electric Field, Density Of State, Density Functional Theory

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Relation: Journal of Molecular Liquids; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://dx.doi.org/10.1016/j.molliq.2014.06.001; https://hdl.handle.net/11421/16589; 197; 386; 394

Availability: https://doi.org/10.1016/j.molliq.2014.06.001
https://hdl.handle.net/11421/16589

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14

Academic Journal

On the limitations of the DFT plus U approach to energetics of actinides

Authors: Bajaj, Saurabh, Sevik, Cem, Çağın, Tahir, Garay, Andres, Turchi, P. E. A., Arroyave, Raymundo

Contributors: Anadolu Üniversitesi, Fen Bilimleri Enstitüsü, İleri Teknolojiler Anabilim Dalı, Sevik, Cem

Subject Terms: Density Functional Theory, Lsda Plus U, Hubbard-Type Coulomb U Parameter, Phase Stability

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Relation: Computational Materials Science; Makale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı; https://dx.doi.org/10.1016/j.commatsci.2012.02.023; https://hdl.handle.net/11421/15689; 59; 48; 56

Availability: https://doi.org/10.1016/j.commatsci.2012.02.023
https://hdl.handle.net/11421/15689

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