935 resultados para Floristic similarity


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Quantum molecular similarity (QMS) techniques are used to assess the response of the electron density of various small molecules to application of a static, uniform electric field. Likewise, QMS is used to analyze the changes in electron density generated by the process of floating a basis set. The results obtained show an interrelation between the floating process, the optimum geometry, and the presence of an external field. Cases involving the Le Chatelier principle are discussed, and an insight on the changes of bond critical point properties, self-similarity values and density differences is performed

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A procedure based on quantum molecular similarity measures (QMSM) has been used to compare electron densities obtained from conventional ab initio and density functional methodologies at their respective optimized geometries. This method has been applied to a series of small molecules which have experimentally known properties and molecular bonds of diverse degrees of ionicity and covalency. Results show that in most cases the electron densities obtained from density functional methodologies are of a similar quality than post-Hartree-Fock generalized densities. For molecules where Hartree-Fock methodology yields erroneous results, the density functional methodology is shown to yield usually more accurate densities than those provided by the second order Møller-Plesset perturbation theory

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En aquest treball s'analitza la contribució estèrica de les molècules a les seves propietats químiques i físiques, mitjançant l'avaluació del seu volum i de la seva mesura de semblança, a partir d'ara definits com a descriptors moleculars de primer ordre. La difeèsncia entre aquests dos conceptes ha estat aclarida: mentre que el volum és la magnitud de l'espai que ocupa la molècula com a entitat global, la mesura de semblança ens dóna una idea de com està distribuïda la densitat electrònica al llarg d'aquest volum, i reflecteix més les diferències locals existents. L'ús de diverses aproximacions per a l'obtenció d'ambdós valors ha estat analitzat sobre diferents classes d'isòmers

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Es mostra que, gracies a una extensió en la definició dels Índexs Moleculars Topològics, s'arriba a la formulació d'índexs relacionats amb la teoria de la Semblança Molecular Quàntica. Es posa de manifest la connexió entre les dues metodologies: es revela que un marc de treball teòric sòlidament fonamentat sobre la teoria de la Mecànica Quàntica es pot connectar amb una de les tècniques més antigues relacionades amb els estudis de QSPR. Es mostren els resultats per a dos casos d'exemple d'aplicació d'ambdues metodologies

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Es descriu l'aproximació de Capes Atòmiques dins de la teoria de la Semblança Molecular Quàntica. Partint només de dades teòriques, s'ha trobat una relació entre estructura molecular i activitat biològica per a diversos conjunts de molècules. Es descriuen els aspectes teòrics de la Semblança Molecular Quàntica i alguns exemples d'aplicació

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La present tesi està centrada en l'ús de la Teoria de Semblança Quàntica per a calcular descriptors moleculars. Aquests descriptors s'utilitzen com a paràmetres estructurals per a derivar correlacions entre l'estructura i la funció o activitat experimental per a un conjunt de compostos. Els estudis de Relacions Quantitatives Estructura-Activitat són d'especial interès per al disseny racional de molècules assistit per ordinador i, en particular, per al disseny de fàrmacs. Aquesta memòria consta de quatre parts diferenciades. En els dos primers blocs es revisen els fonaments de la teoria de semblança quàntica, així com l'aproximació topològica basada en la teoria de grafs. Ambdues teories es fan servir per a calcular els descriptors moleculars. En el segon bloc, s'ha de remarcar la programació i implementació de programari per a calcular els anomenats índexs topològics de semblança quàntica. La tercera secció detalla les bases de les Relacions Quantitatives Estructura-Activitat i, finalment, el darrer apartat recull els resultats d'aplicació obtinguts per a diferents sistemes biològics.

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This paper reports three experiments that examine the role of similarity processing in McGeorge and Burton's (1990) incidental learning task. In the experiments subjects performed a distractor task involving four-digit number strings, all of which conformed to a simple hidden rule. They were then given a forced-choice memory test in which they were presented with pairs of strings and were led to believe that one string of each pair had appeared in the prior learning phase. Although this was not the case, one string of each pair did conform to the hidden rule. Experiment 1 showed that, as in the McGeorge and Burton study, subjects were significantly more likely to select test strings that conformed to the hidden rule. However, additional analyses suggested that rather than having implicitly abstracted the rule, subjects may have been selecting strings that were in some way similar to those seen during the learning phase. Experiments 2 and 3 were designed to try to separate out effects due to similarity from those due to implicit rule abstraction. It was found that the results were more consistent with a similarity-based model than implicit rule abstraction per se.

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Flow and turbulence above urban terrain is more complex than above rural terrain, due to the different momentum and heat transfer characteristics that are affected by the presence of buildings (e.g. pressure variations around buildings). The applicability of similarity theory (as developed over rural terrain) is tested using observations of flow from a sonic anemometer located at 190.3 m height in London, U.K. using about 6500 h of data. Turbulence statistics—dimensionless wind speed and temperature, standard deviations and correlation coefficients for momentum and heat transfer—were analysed in three ways. First, turbulence statistics were plotted as a function only of a local stability parameter z/Λ (where Λ is the local Obukhov length and z is the height above ground); the σ_i/u_* values (i = u, v, w) for neutral conditions are 2.3, 1.85 and 1.35 respectively, similar to canonical values. Second, analysis of urban mixed-layer formulations during daytime convective conditions over London was undertaken, showing that atmospheric turbulence at high altitude over large cities might not behave dissimilarly from that over rural terrain. Third, correlation coefficients for heat and momentum were analyzed with respect to local stability. The results give confidence in using the framework of local similarity for turbulence measured over London, and perhaps other cities. However, the following caveats for our data are worth noting: (i) the terrain is reasonably flat, (ii) building heights vary little over a large area, and (iii) the sensor height is above the mean roughness sublayer depth.

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The diversity of social bees was assessed at 15 sites across five locations of the Nilgiri Biosphere Reserve, Western Ghats, India, from January to December 2007. We also conducted floristic analyses of local vegetation in each site using one-hectare sample plots. All woody species with a dbh (diameter at breast height) : 30 cm were recorded within the plots. A total area of 9.72 ha was assessed for floristic composition. Similarity of floristic composition between sites was determined using the Jaccard's distance measure and a dendrogram constructed based on the hierarchical clustering of floristic dissimilarities between sites. A Bee Importance Index (BII) was developed to give a measure of the bee diversity at each site. This index was a sum of the species richness of bee species in a site and their visitation frequencies to flowers, calculated as mean flower visits hour 1 within 2 focal patches within one hectare plots. The visits of bee species to flowers were also recorded. The Jaccard distance measure indicated that the montane sites were quite dissimilar to the low elevation sites in floristic diversity. The BII was 7-9 for the wet forest sites and ranged from 4-6 for drier forest sites. Seventy three plant species were identified as social bee plants and of them 45% were visited by one species of bee, 37% by two bee species and 18% by more than two bee species, indicating a certain degree of floral specialization among bees.

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Cytenamide form I (R (3) over bar) undergoes a solid-state transformation upon heating to form II (P (1) over bar), with the structures exhibiting the same two-dimensional similarity that exists between the R (3) over bar and P (1) over bar forms of carbamazepine.

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Carruthers' "mindreading is prior" model postulates one unitary mindreading mechanism working identically for self and other. While we agree about shared mindreading mechanisms, there is also evidence from neuroimaging and mentalizing about dissimilar others that suggest factors that differentially affect self-versus-other mentalizing. Such dissociations suggest greater complexity than the mindreading is prior model allows.