نتایج جستجو برای: quantum theory of atoms in molecules analysis qtaim solvent effect
تعداد نتایج: 24626508 فیلتر نتایج به سال:
DFT and QTAIM computations have been performed on numbers of pure nitrogen cluster speciesi.e. Nn (n = 4, 6) for investigating the structure and bonding. This study is critical since thesemolecules have been nominated as the good synthetic targets of High Energy Materials (HEM).0nthe other hand the decomposition mechanism is closely depends on the bonding pattern. Thislatter concept was searche...
In the present study, the interactions of three different lithium species Li+, Li3+ and CH3Li with several different sites of the most stable tautomers of DNA nucleo-bases are presented. This investigation is based on the results of thermochemical properties, Quantum Theory of Atoms in Molecules (QTAIM) and Natural Bond Orbi...
تاثیر آموزش تفکر انتقادی به شیوه مباحثه بر روی مهارت درک متن یادگیرندگان انگلیسی به عنوان زبان خارجی
the purpose of the present study was to investigate the effect of instruction through debate on male and female efl learners’ reading comprehension, to examine the differences between the performance of male and female participants on the five dimensions of cctst including analysis, evaluation, inference, deductive reasoning, and inductive reasoning, and to examine the differences between male ...
hydrochlorothiazide (hct) is a diuretic agent which is shown to be effective in the treatment of hypertension. literature reports have demonstrated that urinary excretion data may be used to assess the bioavailability of various formulations containing this thiazide. also hct consumption by the athletes is one of the drugs which should be regulated by world anti-doping agency (wada), because of...
the b3lyp/6-31++g** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, c20 (cage), c20 (bowl), c19si (bowl, penta), c19si (bowl, hexa). the h2 molecule is set as adsorbed in the distance of 3å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...
inhibitory effect of three benzothiazole derivatives (1, 3-benzothiazol-2-amine (bta), 6-methyl-1, 3-benzothiazol-2-amine (mbta) and 2-amino-1, 3-benzothiazole-6-thiol (tbta)) on corrosion of carbon steel has been studied using density functional theory (dft) method in gas and aqueous phases. quantum chemical parameters such as ehomo (highest occupied molecular orbital energy), elumo (lowest un...
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...
a novel acrylic acid-functionalized fe3o4 magnetic nanoparticle with a core-shell structure was developed for utilization as a heterogeneous organosuperacid in chemical transformations. the structural, surface, and magnetic characteristics of the nanosized catalyst were investigated by various techniques such as transmission electron microscopy (tem), thermogravimetric analysis (tga), and ft-ir...
during natural gas processing, water in natural gas may cause to hydrates formation in pipelines which may lead to serious damages to process equipments. given the problems raised by present of water in natural gas, glycol solvent uses to remove water.in contact of glycol with gas always an amount of btex and voc absorb along with water, which on glycol recovery process, these substances separa...
The effective atomic orbitals have been realized in the framework of Bader's atoms in molecules theory for a general wavefunction. This formalism can be used to retrieve from any type of calculation a proper set of orthonormalized numerical atomic orbitals, with occupation numbers that sum up to the respective Quantum Theory of Atoms in Molecules (QTAIM) atomic populations. Experience shows tha...
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