Local functional correlation

Ebook "Density functionals: Thermochemistry" aims to reflect the current state of density-functional thermochemistry. It presents highlights of ongoing research at the frontiers of DFT and discusses the outstanding problems of delocalization error and strong correlation. The first few chapters give overviews of density-functional approximations as they currently stand and push the boundaries of their applicability to increasingly complex systems, consisting of very large molecules.

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This work presents the effect of pressure on the local microstructure of amorphous Germania (GeO2). The Molecular Dynamics simulation was performed on systems at 900 K and high pressure up to 70 GPa. The structural properties have been analyzed through the pair correlation function, coordination number distribution, and structure factors.

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Targeting Protein for Xenopus Kinesin Like Protein 2 (TPX2) is a microtubule associated protein that functions in mitotic spindle assembly. TPX2 also localizes to the nucleus where it functions in DNA damage repair during S-phase.

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Fatty Degeneration (FD) of the rotator cuff muscles influences functional and anatomical outcome after rotator cuff repair. The MRI based estimation of fatty degeneration is the gold standard. There is some evidence that Ultrasound elastography (EUS) can detect local differences of tissue stiffness in muscles and tendons.

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Protein structures are flexible and often show conformational changes upon binding to other molecules to exert biological functions. As protein structures correlate with characteristic functions, structure comparison allows classification and prediction of proteins of undefined functions.

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Essential proteins are indispensable to the survival and development process of living organisms. To understand the functional mechanisms of essential proteins, which can be applied to the analysis of disease and design of drugs, it is important to identify essential proteins from a set of proteins first.

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The detection of weak signals and selection of single particles from low-contrast micrographs of frozen hydrated biomolecules by cryo-electron microscopy (cryo-EM) represents a major practical bottleneck in cryo-EM data analysis.

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Analytical expressions for the anharmonic effective potential, local force constant, Displacement-displacement Correlation Function (DCF) CR and Debye-Waller factor described by the Mean Square Relative Displacement (MSRD) σ2 and by the Mean Square Displacement (MSD) u2of bcc crystals in the X-ray Absorption Fine Structure (XAFS) have been derived. The effective interatomic potential of the system has been considered by taking into account the influences of nearest atomic neighbors, and it contains the Morse potential characterizing the interaction of each pair of atoms.

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Human beings like all other organisms seek satisfaction rather than deprivation. It is a feeling of well-being or pleasure when you have fulfilled a desire or covered a need. In achieving satisfaction, the mental functioning of the human being is in harmony. Satisfaction contributes to happiness while, on the contrary, dissatisfaction generates suffering. In our society, teaching is one of the best and noble professions and the teacher is a prominent personality in this world. Among all levels of teachers, primary school teachers are those who play a vital role in nurturing the young minds.

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This longitudinal study was conducted on 13 suprasellar tumor patients who had ophthalmological examinations and rs-fMRI at the following time points: within 1-week preoperation (Pre-op), 1-week postoperation (Post-1w) and 1-month postoperation (Post-1m).

9p vinasaki2711 12-11-2019 8 0   Download

Theoretical prediction of magnetism induced by defects or doping in non-metallic colloids has gained a renewed interests recently. In this work, we investigated the possible appearance of magnetism in Cu doped CaO nanocolloids activated by SPAN-80 in the framework of density functional theory (DFT). Despite of strong antiferromagnetic superexchange interaction between Cu2+ ions, the local magnetic moment of Cu may arise due to attachment of colloidal agent onto the surface of CaO nanocluster.

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This is a watershed moment in the field of neuroimaging. At least three emerging trends have been slowly reframing the field for the last five years. Each one of these trends intersects with a foundational issue in human brain mapping, affecting the measurement or methodological or theoretical nature of the overall field. First are methodological problems that have arisen concerning nonindependence of samples—in effect the lack of cross-validation procedures applied in the field, especially in social neuroscience (SN).

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Code tracking 4.1 CODE-TRACKING LOOPS Theoretically switching from code acquisition to code tracking in this chapter means switching from open loop maximization of likelihood function (equation 3.3) to the closed-loop tracker defined by equation (3.8) of Chapter 3. A variety of practical implementation options are shown in the sequel. The baseband implementation of equation (3.8) of Chapter 3 is shown in Figure 4.1. The input signal is correlated with two locally generated, mutually delayed, replicas of the pseudonoise (PN) code.

43p khinhkha 30-07-2010 76 7   Download