Search Results - "Kaya, Savas"

Property prediction from structural differences: I. Molar diamagnetic susceptibilities of organic chemical systems by Kaya, Savaş

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An investigation on the synthesis, characterization and anti-corrosion properties of choline based ionic liquids as novel and environmentally friendly inhibitors for mild steel corrosion in 5% HCl by Mobin, Mohammad, Aslam, Ruby, Salim, Rajae, Kaya, Savaş

“…[Display omitted] The development of green corrosion inhibitors is a challenging task as it has to comply with strict environmental regulations. Ionic liquids…”
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A Simple Method for the Calculation of Lattice Energies of Inorganic Ionic Crystals Based on the Chemical Hardness by Kaya, Savaş, Kaya, Cemal

“…This paper presents a new technique for estimation of lattice energies of inorganic ionic compounds using a simple formula. This new method demonstrates the…”
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A new equation for calculation of chemical hardness of groups and molecules by Kaya, Savaş, Kaya, Cemal

“…Chemical hardness is considered to be a useful theoretical descriptor in many experimental and theoretical studies and this concept has several important…”
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Multidimensional insights into the corrosion inhibition of 3,3-dithiodipropionic acid on Q235 steel in H2SO4 medium: A combined experimental and in silico investigation by Guo, Lei, Tan, Jianhong, Kaya, Savaş, Leng, Senlin, Li, Qingbiao, Zhang, Fan

“…[Display omitted] •DDA shows excellent corrosion inhibition performance for Q235 steel in H2SO4.•The solubility and toxicity of DDA were evaluated by…”
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Toward understanding the anticorrosive mechanism of some thiourea derivatives for carbon steel corrosion: A combined DFT and molecular dynamics investigation by Guo, Lei, Kaya, Savaş, Obot, Ime Bassey, Zheng, Xingwen, Qiang, Yujie

“…[Display omitted] The mutually corroborated density functional theory (DFT) and molecular dynamics (MD) simulation methodology were employed to evaluate the…”
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A new method for calculation of molecular hardness: A theoretical study by Kaya, Savaş, Kaya, Cemal

“…Chemical hardness is an important reactivity property of matter and chemical hardness that is defined as the resistance towards electron cloud polarization or…”
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Relationships between lattice energies of inorganic ionic solids by Kaya, Savaş

“…Lattice energy, which is a measure of the stabilities of inorganic ionic solids, is the energy required to decompose a solid into its constituent independent…”
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Development of dispersive solid-liquid extraction method based on organic polymers followed by deep eutectic solvents elution; application in extraction of some pesticides from milk samples prior to their determination by HPLC-MS/MS by Nemati, Mahboob, Tuzen, Mustafa, Farazajdeh, Mir Ali, Kaya, Savaş, Afshar Mogaddam, Mohammad Reza

“…An effective extraction procedure based dispersive solid phase extraction was developed for the extraction of different pesticides (dimethoate, imidacloprid,…”
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Theoretical insight into an empirical rule about organic corrosion inhibitors containing nitrogen, oxygen, and sulfur atoms by Guo, Lei, Obot, Ime Bassey, Zheng, Xingwen, Shen, Xun, Qiang, Yujie, Kaya, Savaş, Kaya, Cemal

“…[Display omitted] •We obtained the habit information of α-Fe obtained by the “Morphology” module.•The adsorption of pyrrole, furan, and thiophene on Fe(110)…”
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Why and When Is Electrophilicity Minimized? New Theorems and Guiding Rules by von Szentpály, László, Kaya, Savaş, Karakuş, Nihat

“…We investigate the physical basis, validity, and limitations of the minimum electrophilicity principle, MEP, which postulates that the sum of the…”
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Eco-friendly sodium gluconate and trisodium citrate inhibitors for low carbon steel in simulated cooling water system: Theoretical study and molecular dynamic simulations by Serdaroğlu, Goncagül, Kaya, Savaş, Touir, Rachid

“…The work presented the corrosion inhibition potency of the sodium gluconate and trisodium citrate against the corrosion of low carbon steel and revealed that…”
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Toward understanding the adsorption mechanism of large size organic corrosion inhibitors on an Fe(110) surface using the DFTB method by Guo, Lei, Qi, Chengwei, Zheng, Xingwen, Zhang, Renhui, Shen, Xun, Kaya, Savaş

“…One of the effective methods developed to inhibit the corrosion of steel is the use of organic molecules as corrosion inhibitors. In particular, the design and…”
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One-Pot Hydrothermal Synthesized Nitrogen and Sulfur Codoped Carbon Dots for Acid Corrosion Inhibition of Q235 Steel by Guo, Lei, Zhu, Mengyue, He, Zhongyi, Zhang, Renhui, Kaya, Savaş, Lin, Yuanhua, Saji, Viswanathan S

“…N and S codoped carbon dots having good water solubility have been successfully made by a novel hydrothermal method and characterized by FTIR, XPS, and TEM…”
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The role of in Silico/DFT investigations in analyzing dye molecules for enhanced solar cell efficiency and reduced toxicity by Kaya, Savaş, Thakur, Abhinay, Kumar, Ashish

“…Toxicity has been a significant concern for many materials used in the production of solar cells and generally conflicts with its efficacy. Therefore, it is…”
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Chemical hardness-based prediction of the surface tension and enthalpy changes of sublimation for alkali halides by Kaya, Savaş

“…A new theoretical route employing the concept of chemical hardness has been developed to predict the surface tension γ and the changes of the standard…”
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A new equation based on ionization energies and electron affinities of atoms for calculating of group electronegativity by Kaya, Savaş, Kaya, Cemal

“…Group electronegativity as a measure of electron attracting strength of any functional group or molecule. [Display omitted] •A new method for calculation of…”
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Determination of corrosion inhibition effects of amino acids: Quantum chemical and molecular dynamic simulation study by Kaya, Savaş, Tüzün, Burak, Kaya, Cemal, Obot, Ime Bassey

“…•Arginine is a good corrosion inhibitor compared to other amino acids studied.•The agreement between theoretical and experimental results was obtained.•Basic…”
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Computational, Monte Carlo simulation and experimental studies of some arylazotriazoles (AATR) and their copper complexes in corrosion inhibition process by Madkour, Loutfy H., Kaya, Savaş, Obot, Ime Bassey

“…The inhibition properties of three synthesized 3-(-arylazo)-l, 2, 4-triazole (AATR) derivatives were investigated for copper corrosion in aerated 0.5M HNO3…”
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Quantum chemical calculations, molecular dynamic (MD) simulations and experimental studies of using some azo dyes as corrosion inhibitors for iron. Part 2: Bis–azo dye derivatives by Madkour, Loutfy H., Kaya, Savaş, Guo, Lei, Kaya, Cemal

“…The adsorption behavior and inhibition mechanism of five synthesized bis-azo dye (BAD) derivatives on the corrosion of iron in aerated HNO3 and NaOH were…”
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