DFT study
DFT Study of (Rs) (3 Bromophenyl) (Pyridine 2yl) Methanol
... theoretical study of (RS)-(3-bromophenyl) (pyridine-2yl) methanol has been carried out using DFT at B3LYP/6- 311+G (d, p) ...the study of frontier orbital gap and molecular electrostatic potential ...
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DFT Study of Poly Furfuryl Alcohol Rhodamine B Blend
... A very important aspect for the understanding of the functioning of such polymer-dye blends is the positions of the HOMO and LUMO energy levels of the dye with respect to the polymer. If both the HOMO and LUMO energies ...
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Crystal structure and DFT study of a zinc xanthate complex
... The highest occupied molecular orbitals (HOMOs) and the lowest unoccupied molecular orbitals (LUMOs) are named as frontier molecular orbitals (FMOs). The FMOs play an important role in the optical and electric ...
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Ab Initio and Density Functional Theory (DFT) Study on Clonazepam
... present study, the FTIR band at 3070 and 2976 cm –1 is assigned to CH stretching vi- ...and DFT tech- niques are in good agreement with the experimental ...present study the C=O stretching vibration ...
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Sensitivity of the C N Vibration to Solvation in Dicyanobenzenes: A DFT Study
... present study, the sensitivity of the C-N vibration to solvation in three iso- mers of dicyanobenzene was examined using Density Functional Theory (DFT) ...
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Ab Initio and DFT Study of Uracil Water Complexes
... The optimized geometries of uracil and four isomers of uracil-water complexes have been calculated employing ab- initio with MP2/6-311++G (d,p) level and DFT with the hybrid functional B3LYP/6-311++G (d,p) and ...
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DFT Study of Thermoelectric Performance of SrTiO3 Doped by Tantalum
... potential of density functional theory. Spin-orbit coupling including Hubbard U parameter influences were observed in the investigation. Energy band structure and electron density of state were determined for electronic ...
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DFT AND TD-DFT STUDY ON STRUCTURE AND OPTICAL PROPERTIES OF 2-ETHYLBENZONITRILE DYE SENSITIZER FOR SOLAR CELL APPLICATIONS
... In this paper, we use Density Functional Theory (DFT) and TD-DFT theory, to calculate the geometry structure of 2-Ethylbenzonitrile, as well to predict its electronic structures, absorption (UV–Vis) ...
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DFT study of the effect of substituents on the absorption and emission spectra of Indigo
... this study, the energy difference (eV) between the absorption and emission transitions is used as a basis for comparison of the variation between the different mole- cules, in N substitution, must probably caused ...
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A conceptual DFT study of the molecular properties of glycating carbonyl compounds
... The HOMO and LUMO orbital energies (in eV), ioni- zation potentials I and electron affinities A (in eV), and global electronegativity χ , total hardness η , global elec- trophilicity ω , electrodonating power, ( ω − ), ...
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Comparative Experiment with DFT and TD DFT Study of Berry Dye Chelated TiO2 for Dye Sensitized Solar Cell (DSSC)
... DFT were used for calculating the geometrical structural analysis of pelargonidin dye in the ground states and excited states were studied using the TD-DFT. Hybrid functional Becke’s three parameters and ...
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Periodic DFT Study of Molecular Crystals
... the DFT indeed can be applied to at least some molecular crystals describing satisfactorily intermolecular ...of DFT approach might depend, however, on careful selection of some computational ...
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A Comprehensive DFT Study of Wurtzite ZnO
... Thus, we can make sure of the positions of the ZnO-Zn and ZnO-O surface states and then study them. Here, the ZnO-Zn and ZnO-O surface states are situated at the bottom of the conduction band and the top of the ...
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DFT Study of Monochlorinated Pyrene Compounds
... The optimization of the geometries and the frequencies was carried out employing the basis set 6-311G** using the following DFT levels of theory: B3LYP, B3PW91, MPW1PW91, and PBE1PBE. All single point energy (SPE) ...
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Structural and electronic properties of chloromethylfuran oligomers: Semiempirical and DFT study
... Preliminary study using AM1 and ab initio (HF) 6-31G* with medium basis set was carried out on di- , tri- and tetramer CMFs in order to investigate the stability of configuration of the polymer ...
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13C and 17O NMR of Mono-Nuclear Carbonyls: A DFT Study
... DFT implemented in ADF 2012.01 was applied to11 mono-nuclear carbonyls after their optimization to ascertain the stereo chemical and magnetic equivalence of CO groups and calculation of [r] ...
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DFT study on the adsorption of drug cisplatin onto carbon nanotubes
... In this work, using quantum mechanics, the interaction of drug cisplatin (CPT) with (5, 5) pristine single wall carbon nanotubes (SWNT) have been studied.. All of the calculations have b[r] ...
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DFT study of BENZ annulated lutidinebisstannylene tin(II) monoxide molecule
... theory DFT/MPW1K/ 31G(d) level of theory to support their proposed mechanism regarding the cyclic disilylated et ...comparative study among DFT functional fixing the basis set SDD to investigate the ...
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DFT study of half sandwich bis (tetramethylaluminate) lanthanide complexes
... relativistic scalar zero-order-regular approximation method [12]. The bonding interactions have been analyzed by means of Morokuma-type energy decomposition analysis (decomposition of the bonding energy into the Pauli ...
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