Hybrid density functional theory investigation of a series of alloxan-based thiosemicarbazones and semicarbazones
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چکیده
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the investigation of the relationship between type a and type b personalities and quality of translation
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Investigation of Nickle nanoclusters properties by density functional theory
Clusters play important role for understanding and transferring microscopic to macroscopic properties.Geometric and electron properties of Small nickel clusters up to the tetramer has been investigated by Density Functional Theory (DFT). Raising the number of nickel clusters atoms were indicated decreasing the average equilibrium (Ni-Ni) distance of atoms and also the binding energy of per atom...
متن کاملA Density Functional Theory Study of Structure of Phosphonic Acid
The molecular structure of the stable conformation of phosphonic acid in gas phase has beencomputed by employing complete geometry optimization in Density Functional Theory(DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91 that havebeen studied in two series of basis sets: D95** and 6-31+G(d,p) for hydrogen and oxygenatoms; LANL2DZ for phosphorus. Bond lengths and angle...
متن کاملconstruction and validation of a computerized adaptive translation test (a receptive based study)
آزمون انطباقی رایانه ای (cat) روشی نوین برای سنجش سطح علمی دانش آموزان می باشد. در حقیقت آزمون های رایانه ای با سرعت بالایی به سمت و سوی جایگزین عملی برای آزمون های کاغذی می روند (کینگزبری، هاوسر، 1993). مقاله حاضر به دنبال آزمون انطباقی رایانه ای برای ترجمه می باشد. بدین منظور دو پرسشنامه مشتمل بر 55 تست ترجمه میان 102 آزمودنی و 10 مدرس زبان انگلیسی پخش گردید. پرسشنامه اول میان 102 دانشجوی س...
A Density Functional Theory Study of Boron Nitride Nano-Ribbons
The electronic and structural properties of pristine and carbon doped (C-doped) boron nitride nano-ribbons(BNNRs) have been studied employing density functional theory (DFT) calculations. Total energies, gapenergies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimizedstructures of the investigated BNNRs. The results indicated that the stability and gap ...
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ژورنال
عنوان ژورنال: Open Chemistry
سال: 2006
ISSN: 2391-5420
DOI: 10.2478/s11532-006-0033-1