Search Results - "ELLİALTIOĞLU, ŞİNASİ"

Elucidating the Barriers on Direct Water Splitting: Key Role of Oxygen Vacancy Density and Coordination over PbTiO3 and TiO2 by Mete, Ersen, Ellialtıoğlu, Şinasi, Gulseren, Oguz, Uner, Deniz

“…In this work, using the state-of-the-art first-principles calculations based on density functional theory, we found that the concentration and coordination of…”
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Density functional theory investigation of Pr adsorption on the anatase TiO2(101) surface for photovoltaic applications by Vural, Kıvılcım Başak, Kaderoğlu, Çağıl, Ellialtıoğlu, Şinasi

“…We present first-principles density functional theory calculations for the structural, electronic, and optical properties for the Pr-doped anatase TiO2(101)…”
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DFT Characterization of Metallole-Decorated Silicon (001) Surface by Kaderoğlu, Çağıl, Ellıaltioğlu, Şinasi

“…Multifunctional molecules have been important for being building blocks of interesting molecular systems. A combination of these multifunctional molecules with…”
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Structural and electronic properties of AB- and AA-stacking bilayer-graphene intercalated by Li, Na, Ca, B, Al, Si, Ge, Ag, and Au atoms by Tayran, Ceren, Aydin, Sezgin, Çakmak, Mehmet, Ellialtıoğlu, Şinasi

“…The structural and electronic properties of X (=Li, Na, Ca, B, Al, Si, Ge, Ag, and Au)-intercalated AB- and AA-stacking bilayer-graphene have been investigated…”
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Double Perovskite Structure Induced by Co Addition to PbTiO3: Insights from DFT and Experimental Solid-State NMR Spectroscopy by Mete, Ersen, Odabaşı, Selda, Mao, Haiyan, Chung, Tiffany, Ellialtıoğlu, Şinasi, Reimer, Jeffrey A, Gülseren, Oğuz, Uner, Deniz

“…The effects of Co addition on the chemical and electronic structure of PbTiO3 were explored both by theory and through experiment. Cobalt was incorporated into…”
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Pentacene Multilayers on Ag(111) Surface by Mete, Ersen, Demiroğlu, İlker, Fatih Danışman, M, Ellialtıoğlu, Şinasi

“…The structural profiles and electronic properties of pentacene (C22H14) multilayers on Ag(111) surface has been studied within the density functional theory…”
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Range-Separated Hybrid Density Functional Study of Organic Dye Sensitizers on Anatase TiO2 Nanowires by Ünal, Hatice, Gunceler, Deniz, Gülseren, Oğuz, Ellialtıoğlu, Şinasi, Mete, Ersen

“…The adsorption of organic molecules coumarin and the donor-π-acceptor type tetrahydroquinoline (C2-1) on anatase (101) and (001) nanowires has been…”
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Hybrid functional calculated optical and electronic structures of thin anatase TiO2 nanowires with organic dye adsorbates by Ünal, Hatice, Gunceler, Deniz, Gülseren, Oğuz, Ellialtıoğlu, Şinasi, Mete, Ersen

“…•Size effect on the band gap features of thin anatase (001) and (101) nanowires calculated at the screened Coulomb hybrid DFT approach.•HSE-optimized…”
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On the Structure Sensitivity of CO Oxidation on Alumina Supported Pd--Pt Bimetallic Catalysts by KAYA, SARP, ERUNAL, EBRU, SHALTAF, RIAD, ELLİALTIOĞLU, ŞİNASİ, ÜNER, DENİZ

“…CO oxidation reaction was studied over monometallic and bimetallic palladium-platinum catalysts at 25:75, 50:50, and 75:25 Pd:Pt atomic fractions…”
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Density functional theory investigation of Pr adsorption on the anatase TiO 2 (101) surface for photovoltaic applications by Vural, Kıvılcım Başak, Kaderoğlu, Çağıl, Ellialtıoğlu, Şinasi

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Elucidating the Barriers on Direct Water Splitting: Key Role of Oxygen Vacancy Density and Coordination over PbTiO 3 and TiO 2 by Mete, Ersen, Ellialtıoğlu, Şinasi, Gulseren, Oguz, Uner, Deniz

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Mechanism of transition metal interaction with graphene sheet reflected in its plasmonic excitations: Effect of gas adsorption phenomena studied by a combination of solid state and molecular orbital approaches by Kaderoğlu, Çağıl, Shamkhali, Amir Nasser, Safdari, Fatemeh, Abedi, Marjan, Ellialtıoğlu, Şinasi

“…[Display omitted] •A combination between solid state and molecular orbital DFT calculations.•Using NBO analysis in comparison with solid state…”
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Double Perovskite Structure Induced by Co Addition to PbTiO 3 : Insights from DFT and Experimental Solid-State NMR Spectroscopy by Mete, Ersen, Odabaşı, Selda, Mao, Haiyan, Chung, Tiffany, Ellialtıoğlu, Şinasi, Reimer, Jeffrey A., Gülseren, Oğuz, Uner, Deniz

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Range-Separated Hybrid Density Functional Study of Organic Dye Sensitizers on Anatase TiO 2 Nanowires by Ünal, Hatice, Gunceler, Deniz, Gülseren, Oğuz, Ellialtıoğlu, Şinasi, Mete, Ersen

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Elucidating the barriers on direct water splitting: Key role of oxygen vacancy density and coordination over PbTiO$_3$ and TiO$_2 by Mete, Ersen, Ellialtıoğlu, Şinasi, Gulseren, Oguz, Uner, Deniz

“…In this work, using the state-of-the-art first principles calculations based on density functional theory, we found that the concentration as well as…”
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Electronic structures and optical spectra of thin anatase TiO sub(2) nanowires through hybrid density functional and quasiparticle calculations by Unal, Hatice, Gulseren, Oguz, Ellialtioglu, Sinasi, Mete, Ersen

“…The electronic properties of quasi-one-dimensional anatase TiO sub(2) nanostructures, in the form of thin nanowires having (101) and (001) facets, have been…”
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Electronic structures and optical spectra of thin anatase TiO 2 nanowires through hybrid density functional and quasiparticle calculations by Ünal, Hatice, Gülseren, Oğuz, Ellialtıoğlu, Şinasi, Mete, Ersen

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Surface energy and excess charge in (1 × 2)-reconstructed rutile TiO 2 (110) from DFT + U calculations by Ünal, Hatice, Mete, Ersen, Ellialtıoğlu, Şinasi

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Theoretical analysis of small Pt particles on rutile TiO 2 ( 110 ) surfaces by Çelik, Veysel, Ünal, Hatice, Mete, Ersen, Ellialtıoğlu, Şinasi

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Anatase TiO$_2$ Nanowires Functionalized by Organic Sensitizers for Solar Cells : A Screened Coulomb Hybrid Density Functional Study by Unal, Hatice, Gunceler, Deniz, Gulseren, Oguz, Ellialtioglu, Sinasi, Mete, Ersen

“…Journal of Applied Physics 118, 194301 (2015) The adsorption of two different organic molecules cyanidin glucoside (C$_{21}$O$_{11}$H$_{20}$) and TA-St-CA on…”
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