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Modern Physics Letters B, 1998
An analysis of the density parameters r m , of the mobile part of the electron gas in metals and r b , related to the "bonding valence" together with r B , fitted to the bulk modulus and r f , fitted to the Fermi energy is given. It is shown that the ground state properties of the simple metals may be approximately described by one parameter, while ...
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An analysis of the density parameters r m , of the mobile part of the electron gas in metals and r b , related to the "bonding valence" together with r B , fitted to the bulk modulus and r f , fitted to the Fermi energy is given. It is shown that the ground state properties of the simple metals may be approximately described by one parameter, while ...
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Modeling the electron density kernels
Journal of Computational Chemistry, 2011AbstractExisting approximation to the softness kernel, successfully explored in earlier work, has been extended; the normal Gauss distribution function has been used instead of the Dirac delta. The softness kernel becomes continuous functions in space and may be used to calculate the linear response function of the electron density.
Paweł, Szarek, Ludwik, Komorowski
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Interpretation of electron density maps
1985Publisher Summary This chapter presents the indications and strategies for interpretation of protein maps at lower resolution or with less accurate phasing. The resolution level around 5–6 A is one of the traditional milestones in the solution of a protein structure: it is a low point in most radial distributions of diffraction intensity, it is ...
J S, Richardson, D C, Richardson
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Electron Density Analysis of Hyperconjugation
ChemPhysChem, 2015AbstractHyperconjugation is analyzed through the electron density of orbitals responsible for hyperconjugative interactions, which cannot be detected by means of conventional electron‐density‐based calculations. This interaction is detected through the π electron density topology, by excluding σ electron density from the total.
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Acta Crystallographica Section A Foundations of Crystallography, 1991
T. Jones +4 more
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T. Jones +4 more
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2002
When everything has been done to make the phases as good as possible, the time has come to examine the image of the structure in the form of an electron-density map. The electron-density map is the Fourier transform of the structure factors (with their phases). If the resolution and phases are good enough, the electron-density map may be interpreted in
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When everything has been done to make the phases as good as possible, the time has come to examine the image of the structure in the form of an electron-density map. The electron-density map is the Fourier transform of the structure factors (with their phases). If the resolution and phases are good enough, the electron-density map may be interpreted in
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Electron Densities and Reduced Density Matrices
1980In the present lectures we are concerned with the use of the bound-state solutions of the time-independent Schrodinger equation $$\text{H}\psi \text{=E}\psi $$ (1) to provide a conceptual and mathematical framework for the analysis and interpretation of the experimentally observed electron densities (charge, spin, and momentum) which are the ...
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Phosphaalkenes with Inverse Electron Density
European Journal of Inorganic Chemistry, 2000This review gives an account of the syntheses, structures, and properties of phosphaalkenes (RP)-P-1=(CRR3)-R-2 with an inverse electron distribution at the P-C double bond (Pdelta-Cdelta+). The chemical reactivity of compounds of this type is novel and quite surprising compared to the chemistry of "classically polarized" phosphaalkenes (Pdelta+Cdelta-)
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Electroceramics for High-Energy Density Capacitors: Current Status and Future Perspectives
Chemical Reviews, 2021, Zhilun Lu, Linhao Li
exaly
Charge-density waves with electron-electron interactions
Physical Review B, 1985, Horovitz, , Sólyom
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