Electronic structure
Theoretical study of the electronic structure and the laser induced dynamics of the HCl molecule.
... THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE AND THE LASER INDUCED DYNAMICS OF THE HCl MOLECULE. Potential energy and dipole moment curves for the HCl molecule were computed. Calculations were performed at ...
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The correlation between electronic structure and antimalarial activity of tetrahydropyridines
... In this study, correlations between electronic structure and the antimalarial activities reported for a group of 21 tetrahydropyridines were evaluated by multivariate methods. Simple and multiple linear ...
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Effect of the length of alkyl side chains in the electronic structure of conjugated polymers
... Computational modeling studies of conjugated polymers have been shown to present many challenges. One such challenge is to find ways to reduce the computational cost for these studies without compromising the quality of ...
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Density functional theory calculation of the electronic structure of Ba0.5Sr0.5TiO3: Photoluminescent properties and structural disorder
... the electronic structure of ordered and deformed asymmetric models for Ba .... Electronic properties are analyzed and the relevance of the present theoretical and experimental results on the ...
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Indirect effects of the Mn incorporation on the electronic structure of nanocrystalline GaN.
... THE ELECTRONIC STRUCTURE OF NANOCRYSTALLINE ...the electronic structure of Ga 1-x Mn x N was performed in order to improve the understanding of the indirect contribution of Mn ...The ...
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Some considerations on the hund's rule and electronic structure of atoms in the teaching of chemistry.
... SOME CONSIDERATIONS ON THE HUND’S RULE AND ELECTRONIC STRUCTURE OF ATOMS IN THE TEACHING OF CHEMISTRY. Hund’s maximum multiplicity rule as stated in most elementary and intermediate level textbooks on ...
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Study of the electronic structure of bidimensional materials with the GW approximation and Bethe-Salpeter equation
... a value approximately 1.6 eV. But when we increase the number of bands to construct the plane-wave matrix elements for the dielectric function, we see that for achieving the convergence is necessary more than 500 bands ...
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Electronic structure of Pb1-xLaxTiO3 ferroelectric materials from Ti 2p and O 1s soft x-ray absorption spectroscopy
... the electronic and vibrational ...tronic structure of titania compounds, the values of splitting observed in optical absorption experiments of Ti 3+ ions in the octahedral environment in different systems ...
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THEORETICAL METHODS Electronic structure calculations
... Consequently, while part of the error is due to the M08-HX method, we believe that the main source of error on these calculations can be attributed to the flaw of the continuum SMD model to describe accurately very polar ...
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4 dof scada-based robotic arm for education in engineering / Braço robótico de 4 dof scada para educação em engenharia
... The electronic structure of the robotic arm is built around a PIC18F4550 microcontroller to perform desired robotic arm movements. This microcontroller complies with the criteria of flexibility because the ...
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Mat. Res. vol.16 número6
... of electronic structure of solids with a complex crystalline structure and containing various atoms, different in the unit cell, and thus we can calculate the energy of formation and obtaining the ...
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J. Braz. Chem. Soc. vol.19 número5
... the electronic structure of this organic material used with good results as hole transporting layer (HTL) in the fabrication of organic light emitting diodes (OLEDs), synchrotron radiation-based ...
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Superemission in vertically-aligned single-wall carbon nanotubes
... Their studies give insights into the electronic structure of the metallic and semiconducting SWCNTs at different temperatures by measuring the shifts of the S11 , S22 and M11 bands using[r] ...
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Will 1,2-dihydro-1,2-azaborine-based drugs resist metabolism by cytochrome P450 compound I?
... the electronic structure of the reaction product depends on the aryl mode of attack: when benzene approaches the doublet state of compound I perpendicularly to the porphyrin ring (‘‘side-on’’ in the ...
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J. Braz. Chem. Soc. vol.26 número5
... We investigated theoretically the ground state electronic structure and the onset of molecular fragmentation of 1,1-diamino-2,2-dinitroethylene (FOX-7) using density functional theory. The molecular charge ...
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Mat. Res. vol.6 número3
... the electronic structure and optical prop- erties of the dyes crystal violet and malachite green based in semiempirical methods (Parametric Method 3 and Intermediate Neglect of Differential Overlap / ...
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REVIEW EMPLOYING CONFORMATIONAL ANALYSIS IN THE MOLECULAR MODELING OF AGROCHEMICALS: INSIGHTS ON QSAR PARAMETERS OF 2,4-D
... Electronic structure methods include semi-empirical and ab initio methods, whose similarity lies on trying to solve the Schrödinger equation (H = E ...of electronic structure methods are ...
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TinO2n-1 Magneli phases studied using density functional theory
... final electronic structure of the systems being studied, as could be seen in the different total magnetizations for these two structures, but qualitatively their description of the position of the defect ...
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UNIVERSIDADE FEDERAL DE S ˜
... and electronic properties of quasi-bi-dimensional (2D) semi- conductor systems such as quantum wells and monolayer ...the electronic structure of quantum wells modulated by the concentration of In ...
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Quím. Nova vol.36 número4
... geometry, electronic structure, IR spectrum, thermodynamic functions, heat of formation, detonation performance and thermal stability of a novel high ener- gy density compound, 3,6,7,8-tetranitro- ...
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