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Density Analysis (density + analysis)
Kinds of Density Analysis Selected AbstractsCrystal Structure and Charge Density Analysis of Li2NH by Synchrotron X-Ray Diffraction.CHEMINFORM, Issue 29 2005T. Noritake Abstract For Abstract see ChemInform Abstract in Full Text. [source] Evaluation of time-space distributions of submarine ground water dischargeGROUND WATER, Issue 3 2005Makoto Taniguchi Submarine ground water discharge (SGD) rates were measured continuously by automated seepage meters to evaluate the process of ground water discharge to the ocean in the coastal zone of Suruga Bay, Japan. The ratio of terrestrial fresh SGD to total SGD was estimated to be at most 9% by continuous measurements of electrical conductivity of SGD. Semidiurnal changes of SGD due to tidal effects and an inverse relation between SGD and barometric pressure were observed. Power spectrum density analyses of SGD, sea level, and ground water level show that SGD near shore correlated to ground water level changes and SGD offshore correlated to sea level changes. SGD rates near the mouth of the Abe River are smaller than those elsewhere, possibly showing the effect of the river on SGD. The ratio of terrestrial ground water discharge to the total discharge to the ocean was estimated to be 14.7% using a water balance method. [source] One-body energy decomposition schemes revisited: Assessment of Mulliken-, Grid-, and conventional energy density analyses,INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 11 2009Yasuaki Kikuchi Abstract We propose a new energy density analysis (EDA) that evaluates atomic contributions of all energy terms, i.e., the kinetic, nuclear-attraction, Coulomb, and Hartree,Fock (HF) exchange and density functional theory (DFT) exchange-correlation energies using the Mulliken-type partitioning. Although widely used DFT exchange-correlation functionals are nonlinear expressions in terms of density, they are decomposed into atomic contributions by focusing the linear part of the density. Numerical assessment on Mulliken-EDA, Grid-EDA, and conventional EDA has been carried out for the G2-1 set. Correlations between HF and DFT exchanges demonstrate that a consistent partitioning of all energy terms is essential for EDA. These numerical results confirm that the present Mulliken-EDA offers a more reasonable picture for the atomization process. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 [source] Dipole Moment Enhancement in Molecular Crystals from X-ray Diffraction DataCHEMPHYSCHEM, Issue 14 2007Mark A. Spackman Prof. Abstract Although reliable determination of the molecular dipole moment from experimental charge density analyses on molecular crystals is a challenging undertaking, these values are becoming increasingly common experimental results. We collate all known experimental determinations and use this database to identify broad trends in the dipole moment enhancements implied by these measurements as well as outliers for which enhancements are pronounced. Compelling evidence emerges that molecular dipole moments from X-ray diffraction data can provide a wealth of information on the change in the molecular charge distribution that results from crystal formation. Most importantly, these experiments are unrivalled in their potential to provide this information in such detail and deserve to be exploited to a much greater extent. The considerable number of experimental determinations now available has enabled us to pinpoint those studies that merit further attention, either because they point unequivocally to a considerable enhancement in the crystal (of 50,% or more), or because the experimental determinations suggest enhancements of 100,% or more,much larger than independent theoretical estimates. In both cases further detailed experimental and theoretical studies are indicated. [source] High-frequency stimuli preferentially release large dense-core vesicles located in the proximity of nonspecialized zones of the presynaptic membrane in sympathetic gangliaDEVELOPMENTAL NEUROBIOLOGY, Issue 4 2008F. Cifuentes Abstract We characterized the effect of a brief high-frequency stimulus on the number, distribution, and optical density of large dense-core vesicles (LDCVs) in the nerve terminals of the rat superior cervical ganglia. From 4.21 ± 0.37 LDCVs/bouton detected in control nerve terminals, a stimulus of 40 Hz for 1 min released 41% of LDCVs, decreasing their number to 2.48 ± 0.14 LDCVs/bouton (p = 0.0009). In control ganglia, most dense vesicles were located close to the plasma membrane (at ,100 nm); in contrast, in stimulated ganglia they were broadly distributed with respect to the active zone. The mean distance of LDCVs to membrane and active zones was 95 ± 8 nm and 473 ± 15 nm, respectively. The analysis of the core density showed that both groups had a similar asymmetric distribution with the same average. Stimulation preferentially released those vesicles located ,100 nm from the plasma membrane that had no apparent relationship with the active zone. After the stimulus, the average distances of LDCVs to the plasma membrane and active zone did not change, suggesting that the stimulus also caused the relocation of inner LDCVs. Interestingly, optical density analysis showed that the released vesicles had low range densities, and suggested that LDCVs release their entire content. We conclude that LDCV exocytosis mainly involves those vesicles located ,100 nm from the plasma membrane and occurs in regions of synaptic boutons presumed to be nonspecialized. These results agree with the characteristics of the classical model that proposes full content release. © 2008 Wiley Periodicals, Inc. Develop Neurobiol, 2008. [source] Propagation Dynamics of Epileptiform Activity Acutely Induced by Bicuculline in the Hippocampal,Parahippocampal Region of the Isolated Guinea Pig BrainEPILEPSIA, Issue 12 2005Laura Uva Summary:,Purpose: Aim of the study is to investigate the involvement of parahippocampal subregions in the generation and in the propagation of focal epileptiform discharges in an acute model of seizure generation in the temporal lobe induced by arterial application of bicuculline in the in vitro isolated guinea pig brain preparation. Methods: Electrophysiological recordings were simultaneously performed with single electrodes and multichannel silicon probes in the entorhinal, perirhinal, and piriform cortices and in the area CA1 of the hippocampus of the in vitro isolated guinea pig brain. Interictal and ictal epileptiform discharges restricted to the temporal region were induced by a brief (3,5 min) arterial perfusion of the GABAA receptor antagonist, bicuculline methiodide (50 ,M). Current source density analysis of laminar field profiles performed with the silicon probes was carried out at different sites to establish network interactions responsible for the generation of epileptiform potentials. Nonlinear regression analysis was conducted on extracellular recordings during ictal onset in order to quantify the degree of interaction between fast activities generated at different sites, as well as time delays. Results: Experiments were performed in 31 isolated guinea pig brains. Bicuculline-induced interictal and ictal epileptiform activities that showed variability of spatial propagation and time course in the olfactory,temporal region. The most commonly observed pattern (n = 23) was characterized by the initial appearance of interictal spikes (ISs) in the piriform cortex (PC), which propagated to the lateral entorhinal region. Independent and asynchronous preictal spikes originated in the entorhinal cortex (EC)/hippocampus and progressed into ictal fast discharges (around 25 Hz) restricted to the entorhinal/hippocampal region. The local generation of fast activity was verified and confirmed both by CSD and phase shift analysis performed on laminar profiles. Fast activity was followed by synchronous afterdischarges that propagated to the perirhinal cortex (PRC) (but not to the PC). Within 1,9 min, the ictal discharge ceased and a postictal period of depression occurred, after which periodic ISs in the PC resumed. Unlike preictal ISs, postictal ISs propagated to the PRC. Conclusions: Several studies proposed that reciprocal connections between the entorhinal and the PRC are under a very efficient inhibitory control (1). We report that ISs determined by acute bicuculline treatment in the isolated guinea pig brain progress from the PC to the hippocampus/EC just before ictal onset. Ictal discharges are characterized by a peculiar pattern of fast activity that originates from the entorhinal/hippocampal region and only secondarily propagates to the PRC. Postictal propagation of ISs to the PRC occured exclusively when an ictal discharge was generated in the hippocampal/entorhinal region. The results suggest that reiteration of ictal events may promote changes in propagation pattern of epileptiform discharges that could act as trigger elements in the development of temporal lobe epilepsy. [source] High-frequency gamma oscillations coexist with low-frequency gamma oscillations in the rat visual cortex in vitroEUROPEAN JOURNAL OF NEUROSCIENCE, Issue 8 2010Olaleke O. Oke Abstract Synchronization of neuronal activity in the visual cortex at low (30,70 Hz) and high gamma band frequencies (> 70 Hz) has been associated with distinct visual processes, but mechanisms underlying high-frequency gamma oscillations remain unknown. In rat visual cortex slices, kainate and carbachol induce high-frequency gamma oscillations (fast-,; peak frequency , 80 Hz at 37°C) that can coexist with low-frequency gamma oscillations (slow-,; peak frequency , 50 Hz at 37°C) in the same column. Current-source density analysis showed that fast-, was associated with rhythmic current sink-source sequences in layer III and slow-, with rhythmic current sink-source sequences in layer V. Fast-, and slow-, were not phase-locked. Slow-, power fluctuations were unrelated to fast-, power fluctuations, but were modulated by the phase of theta (3,8 Hz) oscillations generated in the deep layers. Fast-, was spatially less coherent than slow-,. Fast-, and slow-, were dependent on ,-aminobutyric acid (GABA)A receptors, ,-amino-3-hydroxy-5-methyl-4-isoxazolepropionic acid (AMPA) receptors and gap-junctions, their frequencies were reduced by thiopental and were weakly dependent on cycle amplitude. Fast-, and slow-, power were differentially modulated by thiopental and adenosine A1 receptor blockade, and their frequencies were differentially modulated by N -methyl- d -aspartate (NMDA) receptors, GluK1 subunit-containing receptors and persistent sodium currents. Our data indicate that fast-, and slow-, both depend on and are paced by recurrent inhibition, but have distinct pharmacological modulation profiles. The independent co-existence of fast-, and slow-, allows parallel processing of distinct aspects of vision and visual perception. The visual cortex slice provides a novel in vitro model to study cortical high-frequency gamma oscillations. [source] Electrophysiological characterization of interlaminar entorhinal connections: an essential link for re-entrance in the hippocampal,entorhinal systemEUROPEAN JOURNAL OF NEUROSCIENCE, Issue 11 2003Fabian Kloosterman Abstract The hippocampal formation communicates with the neocortex mainly through the adjacent entorhinal cortex. Neurons projecting to the hippocampal formation are found in the superficial layers of the entorhinal cortex and are largely segregated from the neurons receiving hippocampal output, which are located in deep entorhinal layers. We studied the communication between deep and superficial entorhinal layers in the anaesthetized rat using field potential recordings, current source density analysis and single unit measurements. We found that subiculum stimulation was able to excite entorhinal neurons in deep layers. This response was followed by current sinks in superficial layers. Both responses were subject to frequency dependent facilitation, but not depression. Selective blockade of deep layer responses also abolished subsequent superficial layer responses. This clearly demonstrates a functional deep-to-superficial layer communication in the entorhinal cortex, which can be triggered by hippocampal output. This pathway may provide a means by which processed hippocampal output is integrated or compared with new incoming information in superficial entorhinal layers, and it constitutes an important link in the process of re-entrance of activity in the hippocampal,entorhinal network, which may be important for consolidation of memories or retaining information for short periods. [source] One-body energy decomposition schemes revisited: Assessment of Mulliken-, Grid-, and conventional energy density analyses,INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 11 2009Yasuaki Kikuchi Abstract We propose a new energy density analysis (EDA) that evaluates atomic contributions of all energy terms, i.e., the kinetic, nuclear-attraction, Coulomb, and Hartree,Fock (HF) exchange and density functional theory (DFT) exchange-correlation energies using the Mulliken-type partitioning. Although widely used DFT exchange-correlation functionals are nonlinear expressions in terms of density, they are decomposed into atomic contributions by focusing the linear part of the density. Numerical assessment on Mulliken-EDA, Grid-EDA, and conventional EDA has been carried out for the G2-1 set. Correlations between HF and DFT exchanges demonstrate that a consistent partitioning of all energy terms is essential for EDA. These numerical results confirm that the present Mulliken-EDA offers a more reasonable picture for the atomization process. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 [source] Synchronization patterns in spaghetti-like nanoclustersINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 15 2008Acep Purqon Abstract Spaghetti-like nanoclusters concern disordered shapes and irregular shape fluctuations in few correlated biological lipids. We evaluate the shape fluctuations by introducing Symmetry- S as a physical parameter for measuring symmetry degrees and detecting shape transitions. From numerical simulation of few correlated lipids of POPC and POPE at 300 K and 340 K by using molecular dynamics, we investigate the symmetry dynamics for each individual cluster by analyzing both spatiotemporal and frequency. From spatiotemporal analysis, we find several jump motions in S -dynamics and non-Gaussian distributions in S -distribution. Interestingly, the jump motions likely contribute on the existence of transitions in the non-Gaussian distributions. Additionally, even number of lipids show more symmetric than the odd number of lipids and the symmetry distributions shift at higher temperature, while, from three dimension of actual position of symmetry dynamics, they are not easy to configure high symmetry as well as showing certain patterns. From power spectra density analysis, each individual cluster shows nearly random fluctuation. Besides individual clusters, we also investigate mutual clusters. Surprisingly, although individual clusters show fluctuations randomly, mutual clusters show certain direction correlations. Moreover, they show certain patterns in delayed time analysis such as mutual fluctuations periodically occur for same number of lipids. It indicates that an existence of synchronization patterns occur in shape fluctuations of spaghetti-like nanoclusters. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 [source] Natural bond orbital-based energy density analysis for correlated methods: Second-order Møller,Plesset perturbation and coupled-cluster singles and doublesINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 8 2008Yutaka Imamura Abstract Natural bond orbital-based energy density analysis (NBO-EDA), which split energies into atomic and bonding contributions, is proposed for correlated methods such as coupled-cluster singles and doubles (CCSD) and second-order Møller,Plesset (MP2) perturbation. Applying NBO-EDA for CCSD and MP2 to ethylene and the Diels,Alder reaction, we are successful in obtaining useful knowledge regarding electron correlation of ,- and ,-type orbitals, and clarifying the difference of the reaction barriers and heat of reaction calculated by CCSD and MP2. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008 [source] Energy density analysis of cluster size dependence of surface,molecule interactions (II): Formate adsorption onto a Cu(111) surfaceJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 8 2006Hiromi Nakai Abstract Adsorption of formate (HCOO) onto a Cu(111) surface has been treated theoretically using 18 kinds of Cun (6 , n , 56) clusters. The energy density analysis (EDA) proposed by Nakai has been adopted to examine surface,molecule interactions for different cluster sizes. EDA results for the largest model cluster Cu56 have shown that the adsorption-induced energy density variation in Cu atoms decays with distance from the adsorption site. Analysis of this decay, which can be carried out using the EDA technique, is important because it enables verification of the reliability of the model cluster used. In the case of formate adsorption onto the Cu(111) surface, it is found that at least a four-layer model cluster is necessary to treat the surface,molecule interaction with chemical accuracy. © 2006 Wiley Periodicals, Inc. J Comput Chem 27: 917,925, 2006 [source] Theoretical studies on nonlinear optical properties of formaldehyde oligomers by ab initio and density functional theory methodsJOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 15 2005Hui-Yin Wu Abstract The first and second hyperpolarizability , and , are obtained for formaldehyde oligomers (H2CO)n (n = 1,7) using computational methods. We have used the finite field (FF) approach and hyperpolarizability density analysis (HDA) to predict the microscopic first and second nonlinear hyperpolarizability of the formaldehyde oligomers. The spatial contributions of electrons to the hyperpolarizability by using plots of HDA are presented. It has been found from the numerical stability checking of the hyperpolarizability calculations that the calculated values by FF method are more stable than those by HDA approach. The values of , are zero when n is even as the molecule possesses centrosymmetry, and when n is odd, the differences among , values are not clear. The , values are increased with increase in n. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 1543,1564, 2005 [source] Regeneration of large bone defects in sheep using bone marrow stromal cellsJOURNAL OF TISSUE ENGINEERING AND REGENERATIVE MEDICINE, Issue 5 2008P. Giannoni Abstract Bone repair was addressed in a critical-sized defect model in sheep, combining a ceramic biomaterial and mesenchymal progenitor cells. The defects in the tibial mid-diaphysis were treated with autologous bone or with a silicon-stabilized tricalcium phosphate biomaterial, implemented or not by the addition of expanded bone marrow stromal cells. An internal locking compression plate and an external fixator were applied for stabilization. Radiographies were taken during the 8 months follow-up: the pixel grey levels of the lesion areas were determined to evaluate the repair process radiologically. Microradiography, histology and vascular density tests were performed. The autologous bone-treated group performed best, as assessed radiologically, within 20,24 weeks after surgery. Very limited healing was detected in the other experimental group: a partial bone deposition occurred at the periphery of the bony stumps only in the cell-seeded scaffolds. Interestingly, this effect ended within 20,24 weeks, as for the autologous bone, suggesting similar kinetics of the repair processes involved. Moreover, bone deposition was located where a significant reduction of the ceramic scaffold was detected. Faxitron microradiography and histology data confirmed these results. Vascular density analysis evidenced that cell-seeded scaffolds supported an increased vascular ingrowth. Thus, the interactions with the proper microenvironment and the oxygen and nutrient supply in the inner part of the constructs seem fundamental to initiate scaffold substitution and to improve cell performance in tissue-engineered approaches to bone repair. Copyright © 2008 John Wiley & Sons, Ltd. [source] Body weight distributions of European HymenopteraOIKOS, Issue 3 2006Werner Ulrich Species number,body weight distributions are generally thought to be skewed to the right. Hence it is assumed that the number of relatively small species is larger than the number of relatively large species. While this pattern is well documented in vertebrates, comparative studies on larger invertebrate taxa are still scarce. Here I show that the weight distributions of European Hymenoptera (based on 12,601 species body weight data compiled from major catalogues) do not exhibit a general trend towards right skewed species,body weight distributions. Skewness did not depend on the number of species per taxon. Species richness peaked at intermediate body weights irrespective of taxonomic level. Kernel density analysis revealed that hymenopteran taxa had between one and four peaks in their size distributions with larger taxa having fewer peaks. Within genus variability in body weight was allometrically related to mean body weight (,2=,1.81) in line with a proportional rescaling pattern. These results call for a rethinking about the generality of current vertebrate centred models of body size evolution. [source] Ambiphilicity of Dichlorosilylene in a Single MoleculeCHEMISTRY - A EUROPEAN JOURNAL, Issue 1 2010Rajendra SiCl2as a simultaneous ,-donor and -acceptor: The reaction of the Lewis base stabilized dichlorosilylene L,SiCl2 with B(C6F5)3 (L=imidazol-2-ylidene derivative) afforded the first silylene donor acceptor L,SiCl2,B(C6F5)3 complex (shown here). Charge density analysis revealed that the two C,Si and Si,B donor bonds are of considerably different quality. However, plain bond length consideration might suggest simple CSi and SiB single bonds. [source] | ||||||||||||||||