Browsing by Author "Kaya,Savaş"
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Adsorption of 40 low molecular weight drugs on pristine and fluorinated C60 fullerenes: Ab initio, statistical and neural networks analysis
Kalika, Elizaveta B.; Bondarev, Nikolay V.; Katin, Konstantin P.; Kochaev, Alexey I.; Grekova, Anastasiya A.; Kaya,Savaş; Bauetdinov, Yusupbek A.; Maslov, Mikhail M. (2023)Loading of 40 small drugs molecules with molecular weights in 47–210 g/mol range consisted of H, C, N, O, F, S elements on C60, C60F2 and C60F48 fullerenes are studied with the density functional theory. Adsorption ... -
Analysis of boronic acids containing amino ferrocene by DFT approach and in silico studies
Muhammad, U. S.; Erkan Sultan; Kaya,Savaş (Elsevier, 2023)The synthesized (2)-(6) complexes and (2′)-(6′) hypothetical complexes formed by attached boranic acid esters were optimized at the DFT-B3LYP/GEN level. The structural and spectroscopic properties (IR, 1HNMR , 13CNMR ) of ... -
Analysis of boronic acids containing amino ferrocene by DFT approach and in silico studies
Muhammad, Usman Sani; Erkan Sultan; Kaya,Savaş (2023)The synthesized (2)-(6) complexes and (2 )-(6 ) hypothetical complexes formed by attached boranic acid esters were optimized at the DFT-B3LYP/GEN level. The structural and spectroscopic properties (IR, 1H NMR , 13C NMR ... -
Anisotropic Carrier Mobility and Spectral Fingerprints of Two- Dimensional γ‑Phosphorus Carbide with Antisite Defects
Katin, Konstantin P.; Maslov, Mikhail M.; Nikitenko, Vladimir R.; Kochaev, Alexey I.; Kaya,Savaş; Prezhdo, Oleg V. (2023)We apply density functional theory to study carrier mobility in a γ-phosphorus carbide monolayer. Although previous calculations predicted high and anisotropic mobility in this material, we show that the mobility can be ... -
Biological evaluation and in silico molecular docking studies of Abies cilicica (Antoine & Kotschy) Carrière) resin
Güçlü,Gülşen; Taş, Ayça; Dinçer, Emine; Uçar, Esra; Kaya,Savaş; Berisha,Avni; Dural, Emrah; Siliğ,Yavuz (ELSEVIER, 15.09.2023)Abies cilicica (Antoine & Kotschy) Carrière) is an endemic species of industrial and medicinal importance. The resin obtained from this plant is effective for different diseases. The chemical content of the ethanol extract ... -
Biological evaluation and in silico molecular docking studies of Abies cilicica (Antoine & Kotschy) Carrière) resin
Guclu, Gulsen; Tas, Ayca; Dincer, Emine; Ucar, Esra; Kaya,Savaş; Berisha, Avni; Dural, Emrah; Silig, Yavuz (Elsevier, 2023/9/15)Abies cilicica (Antoine & Kotschy) Carri`ere) is an endemic species of industrial and medicinal importance. The resin obtained from this plant is effective for different diseases. The chemical content of the ethanol ... -
Biological evaluation and in silico molecular docking studies of Abies cilicica (Antoine & Kotschy) Carrière) resin
Güçlü, Gülşen; Taş, Ayça; Dinçer, Emine; Uçar, Esra; Kaya,Savaş; Berisha,Avni; Siliği, Yavuz (Elsevier, 2023)Abies cilicica (Antoine & Kotschy) Carri`ere) is an endemic species of industrial and medicinal importance. The resin obtained from this plant is effective for different diseases. The chemical content of the ethanol extract ... -
Biosorption of lead ions (Pb2+) from water samples using dried Lemna minor biomass: experimental and density functional theory studies
Kaya,Savaş; Çetinkaya, Serap; Jalbani, Nida Shams; Yenidünya, Ali Fazıl; Kütük, Nurşah; Kasaka, Ergün; Maslov, Mikhail M. (Springer, 24.02.2023)Lemna minor biomass, a novel source of biosorbent, was found to exhibit high adsorption potential over a wide range of concentrations of Pb2+. The biosorbent was characterized by Fourier transform infrared (FTIR) ... -
Biosorption of lead ions (Pb2+) from water samples using dried Lemna minor biomass: experimental and density functional theory studies
Kaya,Savaş; Çetinkaya, serap; Jalbani, Nida Shams; Yenidünya, Ali Fazıl; Kütük, Nurşah; Kasaka, Ergün (Springer, 24.02.2023)Lemna minor biomass, a novel source of biosorbent, was found to exhibit high adsorption potential over a wide range of concentrations of Pb2+. The biosorbent was characterized by Fourier transform infrared (FTIR) ... -
Copper(II) chelates derived from an N,N,O-tridentate 2-pyridinecarboxaldehyde-N 4 -phenylsemicarbazone: Synthesis, spectral aspects, crystal structure, FMO and NBO analysis
Seven novel Cu(II) complexes [Cu(HPySc)Cl 2 ] ( 1 ), [Cu 2 (PySc) 2 (NO 3 ) 2 ] ·H 2 O ( 2 ), [Cu(HPySc)(SO 4 )] ·½H 2 O ( 3 ), [Cu 2 (PySc) 2 (OAc) 2 ] ·CH 3 OH ( 4 ), [Cu 2 (PySc) 2 Br 2 ] ·H 2 O ( 5 ), [Cu(PySc)(NCS)] ... -
Cyclocondensation of 3,4-diaminobenzophenone with glyoxal: Synthesis, X-ray structure, density functional theory calculation and molecular docking studies
Kaya, Yeliz; Kaya,Savaş; Berisha, Avni; Erçağ, Ayşe (2023)7-benzoyl quinoxaline (BQ) was synthesized by the cyclocondensation of 3,4-diaminobenzophenone with glyoxal. BQ was characterized using elemental analysis (C, H, N), FT-IR, 1H NMR and UV–Visible spectral studies. The ... -
Density Functional Theory Computations and Experimental Analyses to Highlight the Degradation of Reactive Black 5 Dye
Yıldız, Sayiter; Topal Canbaz, Gamze; Kaya,Savaş; Maslov, Mikhail M. (08.08.2023)The oxidative degradation of Reactive Black 5 (RB5) in aqueous solution was investigated using Fenton (FP), photo Fenton (P-FP), sono Fenton (S-FP), and sono photo Fenton (S-P-FP) processes. Degradation experiments showed ... -
Determination of oxidative stability of different vegetable oils by means of middle infrared spectroscopy and DFT calculations
Aktas, Ayse Burcu; Daştan, Taner; Katin, Konstantin P.; Kaya,Savaş (Elsevier, 2023)Oxidative stability is one of the most important quality parameters of vegetable oils. This study aims to determine oxidative stability of five different vegetable oils by means of infrared spectroscopy combined with DFT ... -
Equilibrium and Computational Chemical Modelling Studies for the Removal of Methyl Orange and Methyl Red Dyes from Water Using Modified Silica Resin
Junejo, R; Shams Jalbani; Kaya,Savaş; Erkan Sultan; Marzouki, R; Memon, S. (Taylor & Francis, 2023)This study describes the removal of methyl orange (MO) and methyl red (MR) dyes from water samples using morpholinomethylcalix[4]arene immobilised silica (MIS) resin. The silica surface has been modified by p-morpholinom ... -
Equilibrium and DFT modeling studies for the biosorption of Safranin O dye from water samples using Bacillus subtilis biosorbent
Çetinkaya, Serap; Kaya,Savaş; Aksu, Aysun; Çetintaş, Halil İbrahim; Jalbani, Nida Shams; Erkan Sultan; Marzouki, Riadh (Elsevier, 2023)Current study deals with the biosorption of Safranin O dye from water by using high potential Bacil- lus subtilis biosorbent material. The presence of functional groups and surface morphology of biosor- bent was analyzed ... -
Experimental and density functional theoretical analyses on degradation of acid orange 7 via UV irradiation and ultrasound enhanced by Fenton process
Yıldız, Sayiter; Topal Canbaz, Gamze; Kaya,Savaş; Maslov, Mikhail M. (05.04.2023)In this study, Acid Orange 7 (AO7) removal from synthetic water by advanced oxidation processes was investigated. Within the scope of the study, individual and different integrated applications of Fenton reaction, ... -
Experimental and density functional theoretical analyses on degradation of acid orange 7 via UV irradiation and ultrasound enhanced by fenton process
investigated. Within the scope of the study, individual and different integrated applications of Fenton re- action, photooxidation and sonication were examined. The effects of variables such as H 2 O 2 , Fe 2 + , reaction ... -
Green synthesis of reduced graphene oxide and their use on column adsorption of phenol from olive mill wastewater
Haydari, Imane; Aziz, Khalid; Kaya,Savaş; Daştan, Taner; Ouazzani, Naaila; Mandi, Laila; Aziz, Faissal (2023)A novel reduced graphene oxide (RGO) synthesis using Verbena officinalis as a green, reducing agent was outreaching. RGO was encapsulated in sodium alginate (SA) by cross-linking (SA-RGO beads). SA-RGO beads have been ... -
Incorporation of graphene oxide to metal-free phthalocyanine through hydrogen bonding for optoelectronic applications: An experimental and computational study
Yabaş, Ebru; Şenadım Tüzemen, Ebru; Kaya,Savaş; Maslov, Michael M.; Erden, Fuat (WILEY, 2023)This paper focuses on incorporation of graphene oxide (GO) to metal-free phthalocyanine (MPc) through only hydrogen bonding and π-π stacking. Briefly, Pc-GO composites at various concentrations were prepared by selfassembly ... -
Incorporation of graphene oxide to metal-free phthalocyanine through hydrogen bonding for optoelectronic applications: An experimental and computational study
This paper focuses on incorporation of graphene oxide (GO) to metal-free phthalocyanine (MPc) through only hydrogen bonding and π-π stacking. Briefly, Pc-GO composites at various concentrations were prepared by ...