نتایج جستجو برای: hybrid density functional theory

تعداد نتایج: 1825331  

Journal: :international journal of nano dimension 0
amirali abbasi molecular simulation laboratory (msl), azarbaijan shahid madani university, tabriz, iran.سازمان اصلی تایید شده: دانشگاه شهید مدنی (azarbaijan shahid madani university)سازمان های دیگر: 2 computational nanomaterials research group, azarbaijan shahid madani university, tabriz, iran 3 department of chemistry, faculty of basic sciences, azarbaijan shahid madani university, tabriz, iran jaber jahanbin sardroodi molecular simulation laboratory (msl), azarbaijan shahid madani university, tabriz, iran.سازمان اصلی تایید شده: دانشگاه شهید مدنی (azarbaijan shahid madani university)سازمان های دیگر: 2 computational nanomaterials research group, azarbaijan shahid madani university, tabriz, iran 3 department of chemistry, faculty of basic sciences, azarbaijan shahid madani university, tabriz, iran

we have performed density functional theory investigations on the adsorption properties of ammonia molecule on the undoped and n-doped tio2 anatase nanoparticles. we have geometrically optimized the constructed undoped and n-doped nanoparticles in order to fully understand the adsorption behaviors of ammonia molecule. for tio2 anatase nanoparticles, the binding site is preferentially located on...

Journal: :journal of nanostructures 2014
h. a. shafieigol h. a. najari

in this research, structural and electronic properties of zncdn-1ten clusters (n=1-10) have been studied by formalism of density functional theory and using the projector augmented wave within local density approximation. the structural properties (such as bond length/angle and coordination number), electronic and optical properties (such as binding energy, kohn-sham spectrum and partial charge...

Journal: :The Journal of Chemical Physics 2011

Journal: :Journal of Chemical Theory and Computation 2020

The electronic and structural properties of single wall carbon nanotubes (SWCNTs) interacted with 4-amino phenyl-azobenzene were theoretically investigated by using the hybrid DFT (hybrid-density functional theory) calculations. The amount of thermodynamic parameters of this reaction in the gas and aqueous phase suggesting thermodynamic favourability for adsorption of 4-amino phenyl-azobenzene ...

Journal: :journal of physical & theoretical chemistry 2015
m. r. zardoost n. nami m. azimi

the ir and nmr spectra were coupled with quantum chemical calculations in dft approach usingthe hybrid b3lyp exchange-correlation functional to confirm the structure of 2-methoxycarbonyl-7-methyl-1,3-thiazino[3,2-b][1,2,4]triazine-4,8-dione 2d.

The electronic and structural properties of single wall carbon nanotubes (SWCNTs) interacted with 4-amino phenyl-azobenzene were theoretically investigated by using the hybrid DFT (hybrid-density functional theory) calculations. The amount of thermodynamic parameters of this reaction in the gas and aqueous phase suggesting thermodynamic favourability for adsorption of 4-amino phenyl-azobenzene ...

2000
Wei-Liang Zhu Xiao-Jian Tan Jian-De Gu Hua-Liang Jiang Kai-Xian Chen Clifford E. Felder Israel Silman Joel L Sussman

Wei-Liang Zhu,†,‡ Xiao-Jian Tan,‡ Chum Mok Puah,*,† Jian-De Gu,‡ Hua-Liang Jiang,*,‡,§ Kai-Xian Chen,‡ Clifford E. Felder,§ Israel Silman,| and Joel L Sussman*,§ Chemical Process and Biotechnology Department, Singapore Polytechnic, 500 DoVer Road, Singapore 139651, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Sciences, Chinese A...

Journal: :journal of physical & theoretical chemistry 2011
m. ilkhani m. mirzaei

we have performed density functional theory (dft) calculations to investigate the properties of defect in arepresentative armchair model of silicon nanotubes (sints). to this aim, the structures of pristine and defective(5,5) sints have been optimized and the properties such as bond lengths, total energies, binding energies,.formation energies, gap energies, and dipole moments have been evaluat...

Journal: :nanomedicine journal 0
zahra varmaghani department of biology, science and research branch, islamic azad university, tehran, iranسازمان اصلی تایید شده: دانشگاه آزاد اسلامی علوم و تحقیقات (islamic azad university science and research branch) majid monajjemi department of chemistry, science and research branch, islamic azad university, tehran, iranسازمان اصلی تایید شده: دانشگاه آزاد اسلامی علوم و تحقیقات (islamic azad university science and research branch) fatemeh mollaamin department of chemistry, qom branch, islamic azad university, qom, iranسازمان اصلی تایید شده: دانشگاه آزاد اسلامی علوم و تحقیقات (islamic azad university science and research branch)

objective(s): vinblastine is antimitotic, anticancer medicine that disturbs normal microtubule formation and favours depolymerisation. structural study and finding the active site of vinblastine are the targets of this research.   materials and methods: vinblastine was optimized in vacuum and then in different solvents by density functional theory (dft) method. nuclear magnetic resonance (nmr) ...

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