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RISA New and Facile Procedure for Protection of Aldehydes and Ketones
A New and Facile Procedure for Protection of Aldehydes and Ketones
SAR comparative studies on pyrimido[4,5-b][1,4]benzothiazine derivatives as 15-lipoxygenase inhibitorsusing ab initio calculations,
SAR comparative studies on pyrimido[4,5-b][1,4]benzothiazine derivatives as 15-lipoxygenase inhibitorsusing ab initio calculations...
Vanadyl Binary Schiff Base Complexes Containing N2O2 Coordination Sphere: Synthesis, Ab Initio Calculations and Thermodynamic Properties
) binary complexes were determined in methanolic medium. The ab initio calculations were also arried out to determine the structural and the geometrical properties of one of the complexes and its calculated vibrational frequencies were investigated....
Structural, stability and electronic properties of C15-AB (A = Ti, Zr; B = Cr) intermetallic compounds and their hydrides: An ab initio study
The structural, stability and electronic properties of C15-AB2 (A = Ti, Zr; B = Cr) isomeric intermetallic compounds were systematically investigated by using density functional theory (DFT) and plane-wave pseudo-potential ...
Synthesis, Characterization, Ab initio Calculations, Thermal Behavior and Thermodynamics of Some Oxovanadium(IV) Complexes Involving O,O- and N,N-Donor Moieties
initio calculations were carried out to determine the structural and the geometrical properties of the complexes....
Nanoscale ab-initio calculations of optical and electronic properties of LaCrO3 in cubic and rhombohedral phases
We report nanoscale ab-initio calculations of the linear optical and electronic properties of LaCrO3 in nonmagnetic cubic and rhombohedral phases using the full potential linear augmented plane wave (FP-LAPW) method. In this work the generalized...
Crystal Structure of and ab initio Calculations on [(C6H5)(CH3)CH-NH]P(O)(p-OC6H4CH3)2, Syntheses and Spectroscopic Characterization of N-Benzyl Phosphoramidic Acid (4-Methylphenyl)ester Derivatives
crystallography. Ab initio calculations were performed on the geometry of compound 2 at the
UHF/6-311G∗∗ and B3LYP/6-311G∗∗ levels. The optimized structure of each independent molecule
contains two different p-cresol groups, in agreement...
First-principles calculations of the Young’s modulus of double wall boron-nitride nanotubes
By using ab-initio density functional theory and the PerdeweBurkeeErnzerh of generalized gradient
approximation, the Young’s modulus of double-wall boron nitride nanotubes (DWBNNT) is investigated.
We estimated ...
Synthesis, ab initio Calculations, Thermal, Thermodynamic and Antioxidant Properties of Some Oxovanadium(IV) Complexes Containing N2O2 Set of Donor Atoms
. The complexes
screened for antioxidant activity and the ab initio calculations were carried out to determine the structural and the geometrical
properties of a typical vanadyl salicylideneaniline complex, [VO(L1)2]....