نتایج جستجو برای: experimental and dft studies
تعداد نتایج: 17041922 فیلتر نتایج به سال:
dft-gga method of perdew-burke-ernzerhof (pbe) is used with aug-cc-pvtz, 6-311++g**, and def2-tzvp large basis sets to study the hydrogen bond interactions between oxygen lone pair as a donor electron with hydrogen atom connected to the aniline’s nitrogen as an electron acceptor (h2o···hnh-ph), and nitrogen lone pair with hydrogen of water molecule (ph-h2n···hoh), both in the gas phase. in some...
this study investigated the effects of three kinds of gloss conditions, that is traditional non-call marginal gloss, audio gloss, and extended audio gloss, on reading comprehension and vocabulary gain of iranian upper- intermediate efl learners. to this end, three experimental and one control groups, each comprising 15 participants, took part in the current study. in order to ensure that the pa...
Reducing the working temperature and increasing sensitivity selectivity has always been a research hotspot in field of MOS based gas sensors. In this work, improved triethylamine (TEA) sensing performance mechanism SnO2 by doping Pd have investigated. nanoparticles Pd-SnO2 with different amounts (0%, 0.1%, 0.3%, 0.5%, 0.7%) were successfully prepared hydrothermal method. The size is very unifor...
Flavins and related molecules catalyze organic Baeyer-Villiger reactions. Combined experimental and DFT studies indicate that these molecules also catalyze the insertion of oxygen into metal-carbon bonds through a Baeyer-Villiger-like transition state.
The geometrical frustration in the magnetic pyrochlore oxides causes interesting properties at low temperatures in these materials. Therefore, we studied two challenging materials, Er2Ti2O7 and Tb2Ti2O7, using an ab intio method, based on Density Functional Theory (DFT). To take into account the f electrons coulomb interactions correctly, we employed DFT+U, a Hubbard method correction. As spin-...
abstractof two mcall programs introducing 100 vocabulary items through two im the researcher of the present study was intrigued to compare the effects age modalities (pictures and streaming video) with those of a conventional method (teacher instruction) in an efl context. she set out to investigate whether such multimedia environments could provide a more effective environment for vocabulary...
abstract over the past two decades, applied linguists and language teachers have shown a great deal of interest in genre-centered approaches , mainly because of pedagogic concerns . this has been due to the need to help non-native readers enhance their ability to understand academic and scientific texts. following swales’ (1981) works on genre analysis, studies of different sections of resear...
The influence of albumin and amino acids (L-serine, glycine, L-histidine, L-tryptophan, L-cysteine) on the properties of aluminum octacarboxyphthalocyanine hydroxide (Al(OH)PcOC) was investigated in a phosphate buffer (pH 8.0). Particular attention was paid to the spectroscopic properties and photostability of Al(OH)PcOC. The effect of albumin or amino acids on the photodegradation of Al(OH)PcO...
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