Theoretical calculations
Vibrational spectroscopic studies and theoretical calculations of 2-phenyl-4H-3,1-benzoxazin-4-one
... reported the synthesis, analgesic, anti-inflammatory and antibacterial activities of some novel 2-phenyl- 3-substituted quinazolin-4(3H) ones. Ab initio quantum mechanical method is at present widely used for simulating ...
10
Improvement of the Thermoelectric Performance of Pseudogap and Narrow Gap Compounds via Theoretical Calculations
... In this brief review article, we introduce the most recent basic materials research on (1) quasicrystals and related materials possessing pseudogaps in the electronic density of states (DOS), (2) binary narrow-bandgap ...
6
Electron-ion recombination of Fe xii forming Fe xi : laboratory measurements and theoretical calculations
... of theoretical calculations largely from the 1970s and ...the calculations tractable. More recent, state-of-the-art calculations have been performed by Badnell ...both calculations are ...
11
Synthesis, microwave spectra, x ray structure and high level theoretical calculations for formamidinium formate
... (MW) measurements, were closely reproduced, within 1-2% of the measured values, with the M11 DFT functional theoretical calculations. Detailed comparison of the measured and calculated A, B and C rotational ...
42
Thiosemicarbazones Synthesized from Acetophenones: Tautomerism, Spectrometric Data, Reactivity and Theoretical Calculations
... For the spectrum of the thiosemicarbazone of acetophenone, Scheme 2 shows the corresponding fragmentation routes. Ammonia loss has a very low energy requirement thus precluding the observation of the molecular ion in the ...
16
Dielectronic recombination of Fe xv forming Fe xiv: laboratory measurements and theoretical calculations
... Reliable experimentally-derived low temperature DR rate coefficients of M-shell iron ions are just now becoming available. Until recently, the only published Fe M-shell DR mea- surements were for Na-like Fe XVI ...
35
Theoretical Calculations of Segregation Behavior of Zinc and Magnesium at Hydroxyapatite Surface in Contact with Water
... In the present study, density functional theory (DFT) calculations were performed to reveal electronic and atomic structures of Mg 2+ and Zn 2+ at HAp surfaces. In particular, it is important to treat HAp surfaces ...
6
Theoretical Calculations of Refractive Properties for Hg3Te2Cl2 Crystals
... index is one of the fundamental properties of a material because it is closely related to the electronic polarizabil- ity of ions and the local field inside the material. Besides that, theoretical study of ...
5
Experimental and Theoretical Calculations on Corrosion Inhibition of Bronze in 0.5 M HCl by Some Schiff Bases
... The triazol-3-ylamine and three different kinds of Schiff base compounds are self-assembled on bronze surface. Electrochemical impedance spectroscopy and potentiodynamic polarization measurements show that the ...
16
Theoretical calculations of chemical shifts of meta l chelates of 1, 2 naphthoquinone dioxime
... The entire calculations conducted in the present work were performed at Hartree – Fock (HF/ LANL2DZ) basis set in the Gaussian 09 software code. The geometries were first determined at the Hartree – Fock level of ...
7
Electron-ion recombination of Fe12+ forming Fe11+ : laboratory measurements and theoretical calculations
... state-of-the-art theoretical rate coefficient of Badnell (2006) agree to within about 30% over the temperature ranges relevant for Fe 12+ in both photoionized ...
29
Potentiometric studies and theoretical calculations of Some azo rhodanines and their metal complexes
... (iii) The metal titration curves were displaced to the right-hand side of the ligand titration curves along the volume axis, indicating proton release upon complex formation of the metal[r] ...
11
Upper atmospheric studies : some observations of the south tropical OI airglow phenomenon
... for reducing the Photometer Program output to isophote reaps The theoretical calculations of the airglow emission from atomic oxygen.. The calculation of the image of a star at the field[r] ...
183
QUANTUM MECHANICAL CALCULATIONS for REACTION PATH of O-R BOND RUPTURE in SOME CEFPODOXIME PRODRUGS
... using theoretical calculations as an initial estimation for different organic groups to be used as carriers for the pharmaceutical compound (cefpodoxime proxital) by calculating the reaction path for the ...
11
Theoretical study of Bromine substituent effects in ortho-, meta- and para- positions of acetophenone on electronic - structural properties and IR spectrum via density functional theory
... the theoretical calculations belong to isolated molecules in gaseous phase and the experimental results belong to molecules in solid state[26],on the other side there is small difference between the ...
21
Design And Buckling Analysis Of Multistage Hydraulic Lifter
... Buckling plays an important role in failure of cylinders. Cylinders are subjected to various types of stresses and transient loads. Failure results into performance degradation of the cylinders and sometimes leads to ...
5
Electronic structure studies of exotic phenomena using magnetic Compton scattering
... and theoretical calculations. By fitting a theoretical MCP to the experimental data, the agreement between theory and experiment infers faith in the ...between theoretical calculations ...
205
Theoretical study of interaction between Tacrine and finite-length Al-doped Carbon and Boron nitride Nanotubes: A Semiempirical drug delivery study in thermodynamic view
... middle of nanotube to make a specific configuration. Then , each model (Tacrine…NT) was fully optimized by semiemprical methods as mentioned earlier.The distances of the closet atom of adsorbed tacrine molecule onto the ...
9
Study of b quark mass effects in multijet topologies with the DELPHI detector at LEP
... – Modelling uncertainties, related to the correction for hadronisation effects of the theoretical calculations at parton level using Monte Carlo event generators. This includes the uncertainty on the tuned ...
15
Spin Valve Like Magnetoresistance in Mn2NiGa at Room Temperature
... and theoretical calculations, we establish that these antisite defects cause the formation of FM nanoclusters with parallel alignment of Mn spin moments in a Mn 2 NiGa bulk lattice that has antiparallel Mn ...
7