Search results for "Quantitative"
showing 10 items of 2409 documents
Density functional theory fragment descriptors to quantify the reactivity of a molecular family: Application to amino acids
2007
By using the exact density functional theory, one demonstrates that the value of the local electronic softness of a molecular fragment is directly related to the polarization charge (Coulomb hole) induced by a test electron removed (or added) from (at) the fragment. Our finding generalizes to a chemical group a formal relation between these molecular descriptors recently obtained for an atom in a molecule using an approximate atomistic model [P. Senet and M. Yang, J. Chem. Sci. 117, 411 (2005)]. In addition, a practical ab initio computational scheme of the Coulomb hole and related local descriptors of reactivity of a molecular family having in common a similar fragment is presented. As a b…
QUANTITATIVE ANALYSIS OF SPATIAL INDICATORS IN THE CASE OF VARYING ADMINISTRATIVE BOUNDARIES
2021
The aim of the research is to develop methods that would allow comparingthe statistical parameters of Latviaat differing administrative divisions, thereby solvingthe problems that arise in the case of discrepancy of borders. As part of thework, the developed method was implemented in order to assess the suitabilityof the created tool for mathematical analysis of statistical parameters on Latvia. Theterritory examined in the work is Latvia; the discrepancy of borderswas examined by comparing the parish borders of 1935 with the parishes of 2000.Therefore it was necessary to create a transfer matrix in order to link theadministrative borders of both periods. The transfer matrix was prepared in…
On a Quantitative Measure for Modularity Based on Information Theory
2005
The concept of modularity appears to be crucial for many questions in the field of Artificial Life research. However, there have not been many quantitative measures for modularity that are both general and viable. In this paper we introduce a measure for modularity based on information theory. Due to the generality of the information theory formalism, this measure can be applied to various problems and models; some connections to other formalisms are presented.
Processus d’innovation : une analyse sur les données CIS Européennes
2022
L’innovation est vu comme un déterminant important de la compétitivité des entreprises, elle joue donc le rôle crucial de moteur économique. Toute une série de mesure a été mis en place ces dernières décennies pour favoriser celle-ci. Pour autant, l’innovation n’est pas toujours source de croissance. Il apparait alors essentiel de comprendre le mécanisme d’innovation et son rendement, afin de guider au mieux l’action des politiques publiques.Il est très fréquent d’utiliser l’enquête communautaire sur l’innovation CIS (Community Innovation Survey) pour étudier le processus d’innovation. En effet, ces enquêtes constituent la principale source de statistiques sur l’innovation des entreprises e…
Synthesis and molecular properties of donor–π-spacer–acceptor ynamides with up to four conjugated alkyne units
2010
A set of push-pull ynamides with up to four conjugated triple bonds has been synthesized and the molecular properties of these new carbon rods have been characterised showing effective intramolecular charge transfers and high values for the change of the electrical dipole moment after transition from the ground to the Franck-Condon excited state.
Predicting Skin Permeability by Means of Computational Approaches: Reliability and Caveats in Pharmaceutical Studies
2019
The skin is the main barrier between the internal body environment and the external one. The characteristics of this barrier and its properties are able to modify and affect drug delivery and chemical toxicity parameters. Therefore, it is not surprising that permeability of many different compounds has been measured through several in vitro and in vivo techniques. Moreover, many different in silico approaches have been used to identify the correlation between the structure of the permeants and their permeability, to reproduce the skin behavior, and to predict the ability of specific chemicals to permeate this barrier. A significant number of issues, like interlaboratory variability, experim…
Search compounds with antimicrobial activity by applying molecular topology to selected quinolones.
2003
Molecular topology was used to obtain substances with antimicrobial activity. Selected quinolones were employed to develop the corresponding connectivity functions and discriminant equation. Limiting functions were selected that allowed the discriminant function to more efficiently distinguish substances with and without antibacterial activity. Antibacterial tests were run to confirm the theoretically established activity.
"Table 14" of "Search for magnetic monopoles and stable high-electric-charge objects in 13 TeV proton-proton collisions with the ATLAS detector"
2019
Selection efficiency as a function of transverse kinetic energy $E^\text{kin}_\text{T}=E_\text{kin}\sin\theta$ and pseudorapidity $|\eta|$ for $g=2g_\textrm{D}$ monopoles of mass 500 GeV.
"Table 19" of "Search for magnetic monopoles and stable high-electric-charge objects in 13 TeV proton-proton collisions with the ATLAS detector"
2019
Selection efficiency as a function of transverse kinetic energy $E^\text{kin}_\text{T}=E_\text{kin}\sin\theta$ and pseudorapidity $|\eta|$ for $g=2g_\textrm{D}$ monopoles of mass 3000 GeV.
"Table 17" of "Search for magnetic monopoles and stable high-electric-charge objects in 13 TeV proton-proton collisions with the ATLAS detector"
2019
Selection efficiency as a function of transverse kinetic energy $E^\text{kin}_\text{T}=E_\text{kin}\sin\theta$ and pseudorapidity $|\eta|$ for $g=2g_\textrm{D}$ monopoles of mass 2000 GeV.