نتایج جستجو برای: nbo and nlo analysis
تعداد نتایج: 17270591 فیلتر نتایج به سال:
The purpose of this research is to determine the structure's electrophilic and nucleophilic character by examining at local global chemical activity factors. electronic behavior Poly (ɛ-caprolactone) was investigated theoretical quantum computation for purpose. Natural Bonding Orbital (NBO) analysis a powerful technique studying stabilization energy E(2), conjugated interactions, charge transfe...
The electronic structure, Non-Linear Optical (NLO) properties and Natural Bonding Orbital (NBO) analysis of 1,4-dioxane were investigated using the theoretical study of Density Functional Theory (DFT) calculations at the B3LYP/6-311G (d,p) level of theory. The optimized structure is nonlinear as indicated from the dihedral angles. Natural bonding orbital analysis has been analyzed in terms...
the present study reports an analysis of response articles in four different disciplines in the social sciences, i.e., linguistics, english for specific purposes (esp), accounting, and psychology. the study has three phases: micro analysis, macro analysis, and e-mail interview. the results of the micro analysis indicate that a three-level linguistic pattern is used by the writers in order to cr...
The organic nonlinear optical crystal of Diphenylamine(DPA) has been successfully grown by slow evaporation technique. Functional groups of the Diphenylamine(DPA) were confirmed by FTIR. The optical transmittance of DPA recognized by UV-Vis-NIR studies and the lower cutoff wavelength of the single crystal and thus it could be perfomed as NLO material. The NLO property of the DPA crystal has bee...
A novel sequence for reversible second-order nonlinear optical (NLO) molecular switching with protonation/deprotonation has been achieved and tuned as well. The NLO switching with first hyperpolarizabilities (beta(0)) as low as 14 x 10(-30) esu (Off-phase) and as large as 1189 x 10(-30) esu (On-phase) have been computed by using density functional theory (DFT). Remarkably large differences betw...
this ethnographic case study research was carried out in a private school setting in the context of iran. the research tried to explore the analysis and identity construction of a group of learners and teachers along with the content analysis of books on the basis of four types of commodified, political, national and narrative identities. how english language learners and teachers in an informa...
abstract this study evaluated and compared medical terminology and english for the students of medicine (ii) as two representatives of the textbooks available on the iranian market for teaching english to the students of medicine. this research was performed on the basis of a teacher’s and a number of students’ attitudes and the students’ needs analysis for two reasons: first, to investigate...
The structure, reactivity, natural bond orbital (NBO), linear and nonlinear optical (NLO) properties of three thiazole azo dyes (A, B and C) were monitored by applying B3LYP, CAM-B3LYP and ωB97XD functionals with 6-311++G** and aug-cc-pvdz basis sets. The geometrical parameters,dipolemoments,HOMO-LUMO(highest occupied molecular orbital,lowest unoccupied molecular orbital) energy gaps, absorptio...
BACKGROUND AND PURPOSE Recent studies suggest that normobaric oxygen therapy (NBO) is neuroprotective in acute ischemic stroke. METHODS We performed multivoxel magnetic resonance spectroscopic imaging and diffusion/perfusion MRI in patients with stroke treated with NBO or room air. Imaging was performed before, during, and after therapy. RESULTS Voxel-based analysis showed excellent correla...
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