نتایج جستجو برای: electron density
تعداد نتایج: 685167 فیلتر نتایج به سال:
We point to the ability of noncontact measurements of electron transport via self-assembled monolayers to provide chemical, A-resolved information about the underlying molecule. A conceptual framework is presented to model a current flow of soft electrons through a molecular monolayer to a substrate and explore the information content of this and other emerging noncontact measurements. A numeri...
In macromolecular crystallography, the rigorous detection of changed states (for example, ligand binding) is difficult unless signal is strong. Ambiguous ('weak' or 'noisy') density is experimentally common, since molecular states are generally only fractionally present in the crystal. Existing methodologies focus on generating maximally accurate maps whereby minor states become discernible; in...
We present a computational approach that can quickly search a large protein structural database to identify structures that fit a given electron density, such as determined by cryo-electron microscopy. We use geometric invariants (fingerprints) constructed using 3D Zernike moments to describe the electron density, and reduce the problem of fitting of the structure to the electron density to sim...
Magnetic impurities in diamond influence the relaxation properties and thus limit sensitivity of magnetic, electric, strain, temperature sensors based on nitrogen-vacancy color centers. Diamond samples may exhibit significant spatial variations impurity concentrations hindering quantitative analysis pathways. Here, we present a local measurement technique which can be used to determine concentr...
in this thesis, a better reaction conditions for the synthesis of spirobarbiturates catalyzed by task-specific ionic liquid (2-hydroxy-n-(2-hydroxyethyl)-n,n-dimethylethanaminium formate), calcium hypochlorite ca(ocl)2 or n-bromosuccinimide (nbs) in the presence of water at room temperature by ultrasonic technique is provided. the design and synthesis of spirocycles is a challenging task becaus...
h6-benzne, h6-garphyne) was studied with MPW1PW91 quantum chemical computations. Quantumtheory of atoms in molecules (QTAIM) was applied to elucidate these complexes Cr-CO bonds. Theellipticity (e) and h values of the Cr-CO bonds were calculated. The amount of pp-dp back-donation ofCr-CO bonds were illustrated by calculation of the magnitude of the quadrupole polarization of c...
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