Results 1 to 10 of about 11,828,347 (311)
A simple computational approach for pKa calculation of organosulfur compounds [PDF]
Journal of the Serbian Chemical Society, 2021 The present work is related to predicting the pKa values of organosulfur compounds through the density functional theory (DFT). In this study, 22 organosulfur compounds were considered to calculate the theoretical pKa values.
Ali Syed Tahir +3 more
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Synthesis, characterization, theoretical studies and cellular cytotoxicity effects of nickel (II) complexes with 3-hydroxyflavene, deferiprone, and maltol chelating ligands [PDF]
شیمی کاربردی روز, 2021 In the present study, three complexes with nickel central metal and with general formula [Ni(L)2]; where L is 3-hydroxy flavone (HLf), deferiprone (HLd) and maltol (HLm); synthesized and characterized by Infrared spectroscopy, mass spectroscopy, and ...
Seyed Mojtaba Mashmoul Moghadam +5 more
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Medžiagotyra, 2023 This study investigated the relationship between the molecular structure and the corrosion inhibition efficiency of three corrosion inhibitors for steel in acidic media using the DFT method.
Hong JU, Di ZHU, Shufa LIU, Hanzhi LI
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Calculation Study of Conversion Nitrate Ions to N2 and O2 by Zinc Oxide Nano-Cage (Zn12O12-NC) [PDF]
Journal of Water and Environmental Nanotechnology, 2019 The aim of this study is to investigate the performance of zinc oxide nano-cages (Zn12O12-NC) to detect and reduce nitrate (NO3-) ions from aqueous media and convert them to oxygen and nitrogen gases by the density functional theory (DFT) method on a ...
Leila Mahdavian
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A Vibrational Spectroscopic Investigation of 2,2'-Bithiophene Using Experimental and DFT Methods
Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2023 Organic compounds like 2,2’-Bithiophene (with a synonym. 2,2'-bithienyl, 2,2'-dithienyl)-containing bis(dioxaborin) have drawn significant concern in the area of materials science because of their electron affinity and luminescent properties.
Feride Pınar Özturan +3 more
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Calculation of the relative permittivity of Rhodamine 6G using the quantum mechanical method
Біофізичний вісник, 2023 Background: The article describes a method for calculating the permittivity of organic molecules in quantum mechanics using the well-studied Rhodamine 6G molecule as an example. The study of optical properties of large organic molecules requires not only
Юлія Рябенко +2 more
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Materials Reports: Energy, 2021 Being progressively applied in the design of highly active catalysts for energy devices, machine learning (ML) technology has shown attractive ability of dramatically reducing the computational cost of the traditional density functional theory (DFT ...
Xuhao Wan +3 more
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Indonesian Journal of Chemistry, 2020 The Rashba splitting are found in the buckled square lattice. Here, by applying fully relativistic density-functional theory (DFT) calculation, we confirm the existence of the Rashba splitting in the conduction band minimum of various two-dimensional MX ...
Ibnu Jihad +4 more
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A Developed Discrete Fourier Transform based Cryptosystem [PDF]
Kirkuk Journal of Science, 2016 This paper provides a developed cryptosystem for data encryption based on using the Discrete Fourier Transform (DFT). The encryption side using the DFT method for performing the main security development that is considered as the main encryption process ...
Ashty M. Aaref
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DFT-Based Frequency Estimation of Multiple Sinusoids
IEEE Access, 2022 An accurate frequency estimation method of multi-component sinusoidal signal in additive white Gaussian noise (AWGN) is proposed. The algorithm is implemented in the frequency domain and based on discrete Fourier transform (DFT). The maximum DFT spectral
Nian Liu +5 more
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