Results 251 to 260 of about 4,920,547 (298)

Electron density of states of CdTe

Physical Review B, 1991
We present bremsstrahlung-isochromat-spectroscopy and synchrotron-radiation photoemission-spectroscopy studies of CdTe single crystals cleaved in situ. The photoemission data, and empirical-pseudopotential calculations of the band structure, were used to reevaluate the position of valence and core spectral features.
, Wall, , Gao, , Raisanen, , Franciosi, , Chelikowsky   +4 more
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Low-density electron liquid

Physical Review B, 1990
We present an exchange-antisymmetric calculation of the particle-hole interaction in the low-density electron liquid. Long-range screening of the Coulomb interaction is incorporated in a self-consistent manner, and we discuss the general method of incorporating screening, both long range and short range, within this framework.
, Ainsworth, , Green, , Pines
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Role of electron–electron coalescence density in density functional theory

International Journal of Quantum Chemistry, 2001
AbstractAn 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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The Bonding Electron Density in Aluminum

Science, 2011
A combination of microscopy and first-principle calculations is used to study the bonding charge density in aluminum.
Philip N H, Nakashima, Andrew E, Smith, Joanne, Etheridge, Barrington C, Muddle   +3 more
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Interpretation of electron density maps

1985
Publisher 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 to electron momentum density: The use of an energy constraint

Physical Review A, 1983
A modification of the Burkhardt, K\'onya, Coulson, and March (BKCM) procedure [Phys. Rev. A 24, 2906 (1981)], enabling an estimation of electron momentum density exclusively from the knowledge of an atomic electron density, has been presented. A known value of the electronic energy has been employed as a constraint in effecting this modification ...
Shridhar R. Gadre, Shridhar P. Gejji, Rajeev K. Pathak   +2 more
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Symmetry measures of the electron density

Journal of Computational Chemistry, 2010
AbstractIn this communication we define electronic symmetry operation and symmetry group measures, eSOM and eSGM, respectively, develop the basic algorithms to obtain them, and give some examples of the possible applications of these new computational tools. These new symmetry measures based on the electron density have been tested in an analysis of (a)
David Casanova, Pere Alemany, Santiago Alvarez   +2 more
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Modeling the electron density kernels

Journal of Computational Chemistry, 2011
AbstractExisting 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.
Pawel Szarek, Ludwik Komorowski
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Fitting spheres to electron density

Proceedings of the twenty-seventh annual symposium on Computational geometry, 2011
X-ray crystallography produces molecular models (spheres for every atom of the molecule) from electron density maps (distribution of electrons over 3d space). These maps seldom have enough resolution to identify hydrogens, which are added later using simple geometric rules.
Jack Snoeyink, Vishal Verma
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Electron Density Analysis of Hyperconjugation

ChemPhysChem, 2015
AbstractHyperconjugation 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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