DFT Method
Vibrational spectroscopic study and nbo analysis on tranexamic acid using dft method
... cyclohexane-1-carboxylic acid is a synthetic derivative of the amino acid lysine that exerts its antifibrinolytic effect through the reversible blockade of the lysine binding sites on plasminogen molecules (Thoresen et ...
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Study of Softness Indices and Activity Parameters in Isomeric Diazines by DFT Method
... DFT method is more advance and gave better results than Hartree-Fock calculations. Quantum mechanical frame work of HSAB principle was given by Klopmann. The values of Em# for the two nitrogen’s were ...
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A Comparison Between Different Properties of Bromoxynil and its Derivatives by DFT Method
... same range. So it gives confirmation of COOH group. Herbicides Bromoxynil and its four derivatives are discussed. With the calculation of dipole moment bromoxynil has found with minimum retention time in soil and minimum ...
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Quantum Mechanical Study Of the Interaction of Metal Ions with Porphyrin by DFT Method
... Because all the calculations are theoretically physical chemistry is the best way to get to the key points and detailed empirical search of porphyrins in the laboratory of molecular ion with gaussian03 method. The ...
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Exotic Spectra and Lattice Vibrations of Ice X Using the DFT Method
... scattering (INS) experiment has been reported under such high pressure. Marqués et al. conducted a first-principles study of phonon frequencies [11]. Their density functional theory (DFT) calculations illustrate ...
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Theoretical Approach of the Adsorption of Herbicide Amitrole on the Soil using DFT Method
... Determination of chemical reactivity of 3(ATA) and 5(ATA) in both phases employing global and local reactivity parameters indicates that 5(ATA) is the most reactive [r] ...
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Geometrical Structure, Vibrational Spectra and Thermodynamic Properties of Chitosan Constituents by DFT Method
... The chitosan constituents considered in this study are denoted as A for the monomer, AA for the dimer and AAA for the trimer glucosamine molecules. The structural parameters of the A, AA, and AAA have been obtained using ...
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Constrained DFT method for accurate energy level alignment of metal/molecule interfaces
... constrained DFT (CDFT) represents a conceptually different approach to the ...The method allows, for example, to access energies and electron density distributions of charge-transfer states of a given ...
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Comparative Study of the Antioxidant Properties of Trolox, Ascorbic Acid and Butyl Hydroxytolene (BHT) by the Methods of Quantum Chemistry
... In 2006, by a kinetic study, identified the hydroxyl (OH) group of trolox as the site of its antioxidant properties. The complexity of the exercise of evaluating the antiradical strength of plant extracts was clearly ...
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Electronic Structure, Thermodynamics functions and Physical properties for [(E)-2-cyano-3-(2,4-dichlorophenyl) acrylic acid]derivatives by using Ab Intio calculations(DFT-Model)
... The recent wide importance of 2 ‐ propenoylamides [1,2], 2 propenoates [3 ‐ 6], besides, the interesting biological and pharmacological activities of many heterocyclic systems, like, benzoxazoles [7], pyrimidines [8], ...
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← Return to Article Details THE EFFECT OF INTRAMOLECULAR H-BOND INTERACTIONS IN THE ISOMERIZATION PROCESS IN AMINO ACIDS
... The DFT method is used to study the cis and trans conformers of cysteine, serine, threonine, and valine amino ...of DFT functional for the studies on H-bonded systems is a difficult ...of DFT ...
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Computationally Effective Direction of Arrival for Nested Array without the Number of Signal Sources
... proposed method, DFT method with the nested array as shown in Figure 2, where SNR 0 dB , L 500 ...of DFT,and the following one is the spectra of the proposed ...
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New Orbital Free Approach for Density Functional Modeling of Large Molecules and Nanoparticles
... Kohn-Sham DFT method (KS-DFT) [19], to find numerically the kinetic energy functionals for atoms, and then to use them for orbital-free modeling of atomic ...our method for other ...
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DISPOSAL OF POISONOUS ORGANIC HALIDES BY USING THE ELECTROCHEMICAL METHOD: DFT SIMULATION
... using DFT method in straight connection with the results of the experimental electrochemical and analytical methods regarding the behavior of the formed ions after the fi rst electrochemical ...
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A computational study of thermophysical, HOMO, LUMO, vibrational spectrum and UV-visible spectrum of cannabicyclol (CBL), and cannabigerol (CBG) using DFT
... The binding free energy of the optimized molecules is calculated by performing molecular simulation by DFT method. The molecule with minimum binding energy will have the maximum binding affinity and higher ...
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Computational approach of palladium (II) complex ions with binuclear diamine ligands thermo-physical, chemical, and biological properties: a dft study
... the DFT method was used to characterize and optimize the palladium (II) complex ions with binuclear amine ligands and the thermophysical and chemical and biological properties were ...
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Spectroscopic (FTIR, UV–Vis and NMR), theoretical investigation and molecular docking of substituted 1,8-dioxodecahydroacridine derivatives
... (Received 28 December 2018, revised 6 September, accepted 16 September 2019) Abstract: Recently, substituted 1,8-dioxodecahydroacridine derivatives have been investigated and found to possess a wide variety of biological ...
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Electronic Properties of Adsorption of CO, CO2, OH, and B2 on Nitrogen Doped Graphene Nanosheets as a Gas Sensor Application for Harmful Gases
... Dirac-particles with a linear dispersion, simply absorption coefficient of lights and transport energy gap [7, 8]. Investigations of the structural and electric properties of some graphene/metal interfaces, still not ...
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New oxorhenium (V) complex with an imidazol [NN] /hydantoin [SN] mixed ligand system, and radiochemical behavior of its oxotechnetium (V) complex analog
... cessfully synthesized by the ligand exchange method using oxorhenuim citrate and an imida- zole /Hydanton mixed ligand system. Geometry optimization of complex has been carried out using DFT at the ...
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Multifocus and multispectral image fusion based on pixel features using discrete cosine harmonic wavelet transformed and morphological filter
... In DCT, the generation of an even symmetric periodic sequence removes the discontinuity as the symmetric signal moves from one period to the next period smoothly. As a result, like the DFT, the DCT does not suffer ...
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