نتایج جستجو برای: adsorption and density functional theory

تعداد نتایج: 17047233  

Journal: :international journal of nano dimension 0
elahe naderi department of medicinal chemistry, school of pharmacy and pharmaceutical sciences, isfahan university of medical sciences, isfahan, iran mahmoud mirzaei department of medicinal chemistry, school of pharmacy and pharmaceutical sciences, isfahan university of medical sciences, isfahan, iran lotfollah saghaie department of medicinal chemistry, school of pharmacy and pharmaceutical sciences, isfahan university of medical sciences, isfahan, iran ghadamali khodarahmi department of medicinal chemistry, school of pharmacy and pharmaceutical sciences, isfahan university of medical sciences, isfahan, iran oguz gulseren department of physics, faculty of science, bilkent university, ankara, turkey

density functional theory (dft) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1h)–one (mpo), as a representative of pyridinone derivatives, at the fullerene (c60) surfaces. optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (cq) have been evaluated to investigate the str...

Journal: :فصلنامه علمی پژوهشی مهندسی مکانیک جامدات واحد خمینی شهر 0
jafar eskandari jam professor of mechanical faculty of the technical university malkashtr - composite engineering research center fatameh khani the senior student of mechanical faculty of the technical university malkashtr - composite engineering research center mahmood farhadinia professor, faculty of mechanical engineering technical university malkashtr - composite engineering research center

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Journal: :journal of physical & theoretical chemistry 2013
sepideh ketabi giti ghasemi

in this research dft/b3lyp method has been employed to investigate the geometrical structures,relative stabilities, and electronic properties of cun (n=3–10) clusters for clarifying the effect of sizeon the properties. through a careful analysis of the successive binding energies, second-orderdifference of energy and the highest occupied-lowest unoccupied molecular orbital energy gaps as afunct...

Journal: :journal of physical & theoretical chemistry 2013
m. hajmalek k. zare h. aghaie

separation and capture of carbon dioxide from the flue gas of power plants in order to reduceenvironmental damages has always been of interest to researchers. in this study, aqueous solution ofmethylamine was used as an absorbent for co2 capture. in order to study this reaction, densityfunctional theory (dft) was employed at the level of b3lyp/6-311++g(d,p) by using theconductor-like polarizabl...

Journal: :journal of physical & theoretical chemistry 2014
shahla hamedani hossein aghaie shahram moradi

in this work, the structural and electronic properties of folic acid molecule on functionalized (7,0)zigzag single-walled carbon nanotube was studied in gas phase on the basis of density functionaltheory (dft). furthermore, covalent interaction of folic acid with single-walled carbon nanotube wasinvestigated and its quantum molecular descriptors and binding energies were calculated. the dftb3ly...

Journal: :The Journal of chemical physics 2004
Dapeng Cao Jianzhong Wu

The effects of bond angle and chain stiffness on the structures of semiflexible polyatomic fluids are investigated by incorporating the bending potential into a density functional theory [Y. X. Yu and J. Z. Wu, J. Chem. Phys. 117, 2368 (2002)] that combines a modified fundamental measure theory for the excluded-volume effects and the first-order thermodynamics perturbation theory for the chain ...

Ground state geometries have been computed using Density Functional Theory (DFT) at B3LYP/6-31G(d,p) level of theory. The excitation energies and spectroscopic parameters have been computed using Long range Corrected (LC) hybrid functional by Time Dependent Density Functional Theory (TDDFT) with LC-BLYP level of theory. The Polarizable Continuum Model (PC...

Journal: :journal of physical and theoretical chemistry 0
mohammad mahdi akbarzadeh building chemical engineering, setoodeh bana co., jomhori st., p.o. box 13187-63715, tehran, iran khirollah mehrani department of chemistry, ardabil branch, islamic azad university, p.o. box 56157-31567, ardabil, iran shahriar ghammamy faculty of sciences, science and research branch, islamic azad university, p.o. box 14778-93855, tehran, iran vahideh hadigheh rezvan department of chemistry, imam khomeini international university, p.o. box 34148 - 96818 qazvin, iran

compound (n,n-bis (salicylidene) 1,2-diaminophenylene) was prepared by condensation of ethanolsolution of 2-hydroxybanzaldehyde and 1,2-diaminophenylene. the compound was characterized by1h nmr, infrared spectroscopy (ft-ir) data and analytical data. the geometrical parameters andenergies have been obtained from density functional theory (dft) b3lyp method and hartree-fock (hf) method with 3-21...

2011
Daniel Henwood David Carey

The results of ab initio density functional theory calculations of molecular physisorption on a number of different adsorption sites on a graphene sheet and on a (10, 0) single walled carbon nanotube are discussed. Both the Vosko-Wilk-Nusair (VWN) local density approximation (LDA) functional and the Perdew-Wang (PW91) generalized gradient approximation (GGA) functional were employed in calculat...

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