DFT CALCULATIONS
DFT Calculations and In Silico Studies on the Schiff base derivatives with Antibacterial Activities
... excitation from the HOMO to the LUMO. Many organic molecules containing conjugated π electron are characterized by large value of molecular first hyper polarizabilities and were analyzed by means of vibrational ...
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Crystal structure of dilithium potassium citrate, Li2KC6H5O7 determined from powder diffraction data and DFT calculations
... powder data and optimized by density functional theory (DFT) calculations (see Experimental Section) and is illu- strated in Fig. 1. The root-mean-square Cartesian displace- ment of the non-hydrogen atoms ...
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Understanding electrode materials of rechargeable lithium batteries via DFT calculations
... (DFT) calculations, we can start from a speci fi c structure to get a deep comprehension and accurate prediction of material properties and reaction ...by DFT calculations in the electrode ...
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Structural, Electronic and Optical Properties in Earth-Abundant Photovoltaic Absorber of Cu2ZnSnS4 and Cu2ZnSnSe4 from DFT calculations
... It is well know that the DFT calculations usually underestimate the energy gaps with respect to the experimentally obtained gaps. Thus we have applied the scissors correction to the optical properties in ...
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Determination of enol form of asymmetric 1,3-dicarbonyl compounds: 2D HMBC NMR data and DFT calculations
... Observed enol form and the reasons for its formation have rarely been rep- orted and none of the studies were based on 2D NMR data and DFT calculations. Swarts et al. described that two driving forces, ...
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Cu-Doped KCl Unfolded Band Structure and Optical Properties Studied by DFT Calculations.
... these calculations, the bandgap is underestimated by ...all-electron DFT calculations using the modified Becke–Johnson approximation ...by DFT [74], we applied a scissor correction of ...
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Sterically induced distortions of nickel(II) porphyrins ??" Comprehensive investigation by DFT calculations and resonance Raman spectroscopy
... (MM) calculations [78] – based on an empirical determined porphyrin force field [64,79] – enable the prediction of different conformers, their energies [26,64,66,67] and vibrational frequencies ...to ...
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Analysis of the Properties of Magnetic Solids by Density Functional Theory (DFT) Calculations.
... polarized DFT calculations were carried out in the Vienna Ab Initio Simulation Package (VASP) 5 by employing the projector augmented wave method encoded with the generalized gradient approximation (GGA) of ...
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Crystal structure and DFT calculations of 4,5 dichloropyridazin 3 (2H) one
... All calculations were performed using the WaveFunction Spartan ® program, version ...(DFT) calculations, hybrid functional were also used, the Becke's three parameter functional (B3) with defines the ...
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The STM Images of Pt (111) ()R30°/CO Surface by DFT Calculations
... DFT calculations based on PW91 type GGA [29] yielded a very similar surface relaxation with ...isting calculations and experiments both quantitatively and ...
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Structure determination of Cu(4 1 0) O using X-ray diffraction and DFT calculations
... the surface that are too small for many of the standard methods of LEED theory to remain convergent, a problem that stems from the per- turbative treatment of the interlayer scattering. More exact treatments of the ...
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DFT Calculations for Corrosion Inhibition of Ferrous Alloys by Pyrazolopyrimidine Derivatives
... The inhibition performance of 5-tolyl-2-phenylpyrazolo[1,5-c] pyrimidine-7(6H)thione (Tolyl), 5-tolyl-2-phe- enylpyrazolo [1,5-c]pyrimidine-7(6H)one (Inon) was investigated as corrosion inhibitors using density ...
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DFT Calculations on the Effect of Solvation on the Tautomeric Reactions for Wobble Gua Thy and Canonical Gua Cyt Base Pairs
... ble proton transfer (DPT) in the wG-T base-pair is a po- tential pathway for the generation of the rare tautomers of guanine. Physical-chemical mechanism of transforma- tion of the wobble DNA base-pairs into the ...
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Modelling defects in Ni Al with EAM and DFT calculations
... the DFT forces and those predicted by the interatomic potential, allowing to terminate the QM region as soon as the MM description is sufficiently ...using DFT calculations ...against DFT ...
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Theoretical Study of The Optical and Photovoltaic Properties of Molecules Based on 1,3 Diaza Azulene by DFT Calculations
... using DFT method with the hybrid functional of exchange correlation with the three-parameter compound of Becke (B3LYP) and the 6-31G (d, p) basis set was used for all calculations ...TD-DFT ...
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Computational NQR−NBO Parameters and DFT Calculations of Ampicillin and Zwitterion (Monomer and Dimer Structures)
... reported DFT calculations provide a reasonable scheme from the effects of inter-intra molecular interactions on the structure and NQR tensors of monomeric to dimeric states of the nitrogen atom on the ...
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DFT CALCULATIONS AND INSILICO DRUG ACTIVITY PREDICTIONS FOR THE BIOACTIVE CONSTITUENT PRESENT IN TEPHROSIA PURPUREA ROOTS
... DFT calculations were carried out using Gaussian software 05.Binding energies of the Pongamol, Purpurin, Purpurintenin, Rotenone, Tephrosin compounds were calculated by B3LYP and HF methods using STO-3G, ...
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B3LYP/DFT Calculations of Donor-πbridge-Acceptor Molecular System
... Table 6 shows the values of , and energy gap Eg in eV for donor, acceptor and D – B – A molecular system. As we see, the energy gap for D – B – A is smaller than for donor and acceptor. The bride linking between the ...
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Synthesis and DFT Calculations of Dinuclear complex of Co2+, Ni2+ and Cu2+ with macrocyclic Schiff base Ligands
... When the calculating values of vibrational frequency are compared with the values of experimental, then it is indicated that majority of the calculated values of vibrational frequency are almost same as the values of the ...
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Vibrational Spectroscopic Studies and Dft Calculations of 4-Hydroxyacetanilide
... The DFT hybrid B3LYP functional tends also to overestimate the fundamental modes; therefore scaling factors have to be used for obtaining a considerably better agreement with experimental data 19 ...
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