نتایج جستجو برای: global hardness

تعداد نتایج: 473575  

2007
Bastian Katz Dorothea Wagner

Positioning is one of the most fundamental problems in sensor networks: Given the network’s connectivity graph and some additional local information on measured distances and/or angles, the goal is to recover the nodes’ positions. Varying the assumptions regarding the nature and the quality of the measurements, there has been extensive research for both hardness results and practical, distribut...

2008
David Yang Gao

Canonical duality theory is a potentially powerful methodology, which can be used to solve a wide class of discrete and continuous global optimization problems. This paper presents a brief review and recent developments of this theory with applications to some well-know problems including polynomial minimization, mixed integer and fractional programming, nonconvex minimization with nonconvex qu...

In the present work, the quantum theoretical calculations of the molecular structure of the (N-(2-benzoylphenyl) oxalamate has been investigated and are evaluated using Density Functional Theory (DFT). The geometry of the title compound was optimized by B3LYP method with 6-311+G(d) basis set. The theoretical 1H and 13C NMR chemical shift (GIAO method) values of the title compound are calculated...

2015
LUIS HUMBERTO MENDOZA-HUIZAR

The global and local DFT reactivity descriptors were calculated at the MP2/6-311++G (2d,2p) level of theory for aminocyclopyrachlor herbicide in the aqueous phase. Global reactivity descriptors, such as ionization energy, molecular hardness, electrophilicity and total energies, were calculated to evaluate the reactivity of aminocyclopyrachlor. The local reactivity was evaluated through the Fuku...

2008
Alessandro Artale David Toman

We show that reasoning in the temporal conceptual model ERV T , a fragment of ERV T that only allows timestamping is complete for 2-ExpTime. The membership result is based on an embedding of the conceptual model into the description logic S5ALCQI . Hardness is obtained by reducing a fragment of S5ALCQI , namely S5ALC with global roles only, to ERV T .

Benzyl chloride and tin powder were used to prepare dibenzyltin dichloride according to a literatureprocedure. In this study, IR spectroscopy, HOMO-LUMO energy gap, NBO analysis, polarizability,some geometrical parameters, natural charge and electrical potential of atoms, global hardness,electronic chemical potential, global electrophilicity index, and molar volume of dibenzyltindichloride were...

2016
Sai Xu Enli Lü Huazhong Lü Zhiyan Zhou Yu Wang Jing Yang Yajuan Wang

The purpose of this paper was to explore the utility of an electronic nose to detect the quality of litchi fruit stored in different environments. In this study, a PEN3 electronic nose was adopted to test the storage time and hardness of litchi that were stored in three different types of environment (room temperature, refrigerator and controlled-atmosphere). After acquiring data about the hard...

Journal: :physical chemistry and electrochemistry 0
m rezaei-sameti department of physical chemistry, faculty of science, malayer university, malayer, 65174, iran f khaje joushaghani department of physical chemistry, faculty of science, malayer university, malayer, 65174, iran

in this work, the effects of as-doped on the adsorption of oxygen gas on the outer and inner surface ofboron nitride nanotube (bnnts) is investigated. the structural parameters, quantum properties involving:bond length, bond angle, homo-lumo orbital, gapenergy, electron affinity, electronegativity, chemicalpotential, global hardness, global softness and nmr parameters of bnnts are calculated at...

F Khaje Joushaghani M Rezaei-Sameti

In this work, the effects of As-doped on the adsorption of oxygen gas on the outer and inner surface ofboron nitride nanotube (BNNTs) is investigated. The structural parameters, quantum properties involving:bond length, bond angle, HOMO-LUMO orbital, gapenergy, electron affinity, electronegativity, chemicalpotential, global hardness, global softness and NMR parameters of BNNTs are calculated at...

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