global and local reactivity descriptors
Computational studies of global and local reactivity descriptors of some trimethyltetrathiafulvalenylthiophene molecules (tMeTTF TP) by density functional theory (DFT)
... The reactivity descriptors, defined within the framework of density functional theory, are chemical potential, global hardness, softness, electrophilicity index ...These descriptors have been ...
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Theoretical Approach of the Adsorption of Herbicide Amitrole on the Soil using DFT Method
... It can be seen that the HOMO is delocalized over the amino group and on the double bonds of the triazole ring while LUMO is over C5-N4 bond and on each heteroatom. The analysis shows that solvation stabilizes slightly ...
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A computational study of the chemical reactivity of isoxaflutole herbicide and its active metabolite using global and local descriptors
... the reactivity exhibited by ISOX and DKN, in aqueous media, may become fundamental to understand its degradation ...their global and local reactivity descriptors is still ...
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A DFT study of the chemical reactivity of thiobencarb and its oxidized derivatives in the aqueous phase
... rature in which the chemical reactivities of TB and its oxidized derivatives are analyzed employing the global and local reactivity descriptors derived from the density functional theory ...
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Studies of the Chemical Reactivity of a Series of Rhodanine Derivatives by Approaches to Quantum Chemistry
... chemical reactivity study was conducted using the Density Functional Theory (DFT) method, at computational level B3LYP/6-31G ...chemical reactivity of these compounds. DFT global chemical ...
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THEORETICAL STUDY OF 1, 4-DIAZEPINES SYNTHESIS: THE REACTION MECHANISM AND TAUTOMERISM IN GAS PHASE AND IN SOLUTION
... The reactivity of aliphatic diamines on DHA is done by using DFT-based reactivity ...various global reactivities and Fukui functions (FF) were used to probe the local reactivity and ...
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← Return to Article Details A THEORETICAL QUANTUM STUDY OF THE ELECTRONIC PROPERTIES OF MENTOXY DICHLORO PHOSPHOROUS (C10H19OPCl2)
... method. Global a chemical reactivity of MEPCL2 was analyzed through global reactivity descriptors, while its local reactivity was analyzed by mean maps of the ...
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Chemical Reactivity Theory (CRT) Study of the Melanoidin M8: Local Conceptual Density Functional Theory Descriptors
... DOI: 10.4236/cmb.2018.82002 83 Computational Molecular Bioscience mechanics methods and the addition of a variety of torsional angles using the general MMFF94 force field [39] [40] [41] [42] [43]. This was done using the ...
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Theoretical Study of the Chemical Reactivity of Five Schiff Bases Derived From Dapsone by the DFT Method
... precisely local indices and dual descriptors of reactivity. Local reactivity descriptors, such as function of Fukui [29] ( , ) , local softness ( , ) , local ...
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Localizing global descriptors for content based image retrieval
... both global feature and local fea- ture approaches, seen under the light and understanding of nowadays ...novel local feature descriptors that adapt on the hybrid approach first introduced in ...
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Cross-Spectral Local Descriptors via Quadruplet Network
... than the state-of-art. Thirdly, PN-Net and its variant were tested, not being able to surpass the performance of LGHD without using data augmentation. On the other case, Q-Net showed to be better than the state-of-art ...
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QUERY FUSION FOR IMAGE RETRIEVAL
... In a typical CBIR system image low level features like shape, texture, color and spatial locations are represented in the form of a multidimensional feature vector[2]. The collection of feature vectors of images in the ...
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Edge Responsive Local Directional Patterns versus Intensity Dependent Local Patterns: Implementation and Comparative Analysis
... The Local Directional Number Pattern that is implemented in this paper has 56 feature vectors, 3 less than the least computationally complex local binary pattern, which has ...
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Theoretical Approach to Relate the Reactivity Descriptors and Mulliken Charges with Carcinogenity of Some Methylated Benzo[a]Anthracene
... the global reactivity descriptors of certain molecule such a ionization potential(IP), electron affinity(EA), chemical hardness(η), chemical potential(µ) and molecular philicity (ω) is very important ...
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Bilingual Autoencoders with Global Descriptors for Modeling Parallel Sentences
... Parallel sentence representations are important for bilingual and cross-lingual tasks in natural lan- guage processing. In this paper, we explore a bilingual autoencoder approach to model parallel sentences. We extract ...
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Local global learning: community-based learning for local and global citizenship
... to global perspectives through local or international experiences by engaging students with their own community and developing students’ intellectual agency (Bamber & Pike 2013; Petray & Halbert ...
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Evaluation of noise robustness for local binary pattern descriptors in texture classification
... When the descriptor parameters have been optimized for each dataset the influence of noise is investigated. The noise model used is additive white (uncorrelated) Gaus- sian noise. That is, a sample from an Gaussian ...
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Performance Analysis of Tracking on Mobile Devices using Local Binary Descriptors
... For all four videos, Figure 71 through Figure 79, we find BRISK performs the worst with scale invariance. Among the other descriptor there does not seem to be any clear winner. It is worth noticing that BRIEF always ...
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A Survey: Object Identification Using Image Processing
... The computational complexity of mean shift increases with the square of n. Therefore, it takes an enormous amount of time for identifying a large amount of identical objects. It has been shown that SIFT ...
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Adopting hybrid descriptors to recognise leaf images for automatic plant specie identification
... Leaves of plant have become an interesting application of pattern recognition and classification. Many researches adopted leaf descriptors to identify plant species automatically. Colour is one of the most widely ...
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