نتایج جستجو برای: quantum mechanical investigation

تعداد نتایج: 833728  

2004
Andrew R. Brown Fikru Adamu-Lema Asen Asenov

An investigation is presented into intrinsic parameter fluctuations in thin-body SOI MOSFETs due to local variations in body thickness as a result of interface roughness. A series of well scaled devices from 15 nm channel length down to 5 nm are investigated using three-dimensional drift-diffusion simulations which include the density gradient equation to account for quantum mechanical effects....

2008
Andrei Khrennikov

We use the system of p-adic numbers for the description of information processes. Basic objects of our models are so called transformers of information, basic processes are information processes, the statistics are information statistics (thus we present a model of information reality). The classical and quantum mechanical formalisms on information p-adic spaces are developed. It seems that cla...

In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

The present work reports the detailed B3LYP/6-311++G(d,p) study of most stable transand cisconfigurations photoisomerization in the core system of computational photochemistry-the 5,5'-disubstituted-1,1'-azobis (tetrazole) molecules. All computations were carried out in gas phase attemperature 293.15 K and pressure 1 atm. Firstly; the potential energy surface (PES) of the groundstate of the mol...

In the recent work, the reaction mechanism between triphenylphosphine 1, dialkyl acetylenedicarboxylates 2 in the presence of NH-acid, such as 5-aminoindazole 3 were investigated theoretically. Quantum mechanical studies were performed for evaluation of potential energy surfaces of all structures participated in the reaction mechanism both in gas phase and in dichloromethane. The first step of ...

ژورنال: :international journal of new chemistry 0

in this study, the drug atenolol on c60 fullerene were the drug and its derivatives were optimized fullerene. nbo and nmr for complex computations required in the hf/6-31g (d) and b3lyp/6-31g (d) quantum chemistry method was used. mechanical quantum calculations in theory level of b3lyp/6-31g were performed on structure of atenolol and nano fullerene atenolol with different positions of linking...

2001
David Wallace

An investigation is made into how the foundations of statistical mechanics are affected once we treat classical mechanics as an approximation to quantum mechanics in certain domains rather than as a theory in its own right; this is necessary if we are to understand statistical-mechanical systems in our own world. Relevant structural and dynamical differences are identified between classical and...

Aryabod Elham

Introduction: Proton therapy delivers radiation to tumor tissue in a much more confined way than conventional photon therapy thus allowing the radiation oncologist to use a greater dose while still minimizing side.   Materials and Methods: protons release most of their energy within the tumor region. As a result, the treating physician can potentially give an...

In this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (BNNT) has been investigated by quantum calculations. In order to find the preferred adsorption site, different positions and orientations were considered. The impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

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