نتایج جستجو برای: nbo analysis nano physicalparameters

تعداد نتایج: 2868720  

2017
Amina Rhouati Gonca Bulbul Usman Latif Akhtar Hayat Zhan-Hong Li Jean Louis Marty

Recent years have witnessed an overwhelming integration of nanomaterials in the fabrication of biosensors. Nanomaterials have been incorporated with the objective to achieve better analytical figures of merit in terms of limit of detection, linear range, assays stability, low production cost, etc. Nanomaterials can act as immobilization support, signal amplifier, mediator and artificial enzyme ...

Journal: :Proceedings of the National Academy of Sciences of the United States of America 2011
Francisco J Martinez-Veracoechea Daan Frenkel

A key challenge in nano-science is to design ligand-coated nano-particles that can bind selectively to surfaces that display the cognate receptors above a threshold (surface) concentration. Nano-particles that bind monovalently to a target surface do not discriminate sharply between surfaces with high and low receptor coverage. In contrast, "multivalent" nano-particles that can bind to a larger...

2013
Richard Charnigo Limin Feng Mathieu Francoeur Cidambi Srinivasan

Motivated by the possibility of engineering nanostructured surfaces for efficient nano-thermophotovoltaic power generation, we investigate whether and how Stein's phenomenon may effectively be incorporated into nanoparticle characterization based on scattering data. The statistical innovation in our approach is to employ a form of nonlinear shrinkage in the compound estimation of scattering pro...

Journal: :journal of physical & theoretical chemistry 2012
m. hesabi

the density functional theory (dft) and the natural bond orbital (nbo) calculations basedmethod b3lyp/6-31g were carried out to study the interaction of dopamine with carbon nanotube.the nanotube used in this study, includes 60 c atoms (6, 6) type. relative and formation energies ofcompounds, muliken charges, occupancy, the highest occupied molecular orbital (homo) and thelowest unoccupied mole...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه تربیت مدرس - دانشکده علوم پایه 1390

طراحی و سنتز پلیمر های کئوردینانسیونی متخلخل یا چارچوب های فلز- آلی به علت ساختارهای جالب این ترکیبات و قابلیت های کاربردی آنها برای ذخیره و جداسازی گاز، کاتالیز، تشخیص و جداسازی انانتیومرها، خواص مغناطیسی، تنظیم لومینسانس و غیره توجه زیادی را به خود جلب کرده است. اخیرا مشخص شده است که برخی لیگاندهای آلی مسطح صلب مثل ایمیدازول-5،4-دی کربوکسیلیک اسید (h3idc) برای تشکیل چارچوب های فلز- آلی مناسب ...

2012
Tânia A O Fonseca Matheus P Freitas Rodrigo A Cormanich Teodorico C Ramalho Cláudio F Tormena Roberto Rittner

The conformational isomerism and stereoelectronic interactions present in 2'-haloflavonols were computationally analyzed. On the basis of the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis, the conformer stabilities of 2'-haloflavonols were found to be dictated mainly by a C=O···H-O intramolecular hydrogen bond, but an unusual C-F···H-O hydrogen-bond and in...

Journal: :The journal of physical chemistry. A 2008
A J Lopes Jesus Mário T S Rosado Igor Reva Rui Fausto M Ermelinda S Eusébio J S Redinha

Theoretical calculations at the MP2 level, NBO and AIM analysis, and matrix-isolation infrared spectroscopy have been used to investigate the structure of the isolated molecule of 1,4-butanediol (1,4-BDO). Sixty-five structures were found to be minima on the potential energy surface, and the three most stable forms are characterized by a folded backbone conformation leading to the formation of ...

Journal: :international journal of nano dimension 0
pragnesh n. dave department of chemistry, kskv kachchh university, bhuj gujarat india parvin n. ram department of chemistry, kskv kachchh university, bhuj gujarat india shalini chaturvedi department of chemistry, kskv kachchh university, bhuj gujarat india

composite solid propellants were prepared with and without nano-alloys (ti-co, ti-ni, ti-zn), where nano-alloys used as catalyst. these nano-alloys are prepared by hydrazine reduction method. catalytic properties of these nanomaterials were measured on ammonium perchorate/hydroxyterminatedpolybutadiene propellant by thermogravimetery analysis and differential thermal analysis. both experimental...

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