Results 161 to 170 of about 700,935 (209)
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Journal of Chemical Information and Modeling, 2010
We have designed a method to encode properties related to the electron densities of molecules (calculated (1)H and (13)C NMR shifts and atomic partial charges) in molecular fingerprints (EDprints). EDprints was evaluated in terms of their retrospective virtual screening accuracy against the Directory of Useful Decoys (DUD) and compared to the ...
Kooistra, A.J. +4 more
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We have designed a method to encode properties related to the electron densities of molecules (calculated (1)H and (13)C NMR shifts and atomic partial charges) in molecular fingerprints (EDprints). EDprints was evaluated in terms of their retrospective virtual screening accuracy against the Directory of Useful Decoys (DUD) and compared to the ...
Kooistra, A.J. +4 more
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Electron-pair density relaxation holes
The Journal of Chemical Physics, 2008The electron-pair density relaxation hole has been defined as the electron-pair density of the real molecule minus the electron-pair density of a reference system consisting of overlapping, spherically averaged, undeformed atoms, positioned at the molecular nuclear coordinates.
Mario, Piris +2 more
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Role of electron–electron coalescence density in density functional theory
International Journal of Quantum Chemistry, 2001AbstractAn expression for the evaluation of electron–electron coalescence density as a functional of the density for any electron system is proposed. The formula, clarifies previously advanced upper bounds for this quantity and provides a method to independently estimate the system‐averaged on‐top exchange–correlation hole. The relationship with the on‐
E. Valderrama, J. M. Ugalde
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Transformation from metallic electron charge density to electron momentum density
Journal of Physics: Condensed Matter, 1989There is no direct and exact relation between the electron charge density, rho (r), and electron momentum density, gamma (p). Two approximate methods for transforming from rho (r) to gamma (p) developed in the literature are briefly outlined, and these two methods are applied to metallic Al, V, and Cu.
R M Singru, R R Mishra
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Electron-positron density-functional theory
Physical Review B, 1986A two-component density-functional theory is presented for electron-positron systems. The phase diagram of a two-component Fermi-Coulomb system is discussed, and explicit expressions are derived for exchange-correlation functionals for use in the local-density approximation.
, Boronski, , Nieminen
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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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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
openaire +1 more source