Results 151 to 160 of about 700,935 (209)

The Common Concept of Anticooperativity Among Molecules Is Fundamentally Flawed, Based on Novel and Unified Molecular-Wide and Electron Density (MOWeD) Concept of Chemical Bonding. [PDF]

Molecules
Cukrowski I, Zaaiman S, Hussain S.
europepmc   +1 more source

Electron density-based GPT for optimization and suggestion of host-guest binders. [PDF]

Nat Comput Sci
Parrilla-Gutiérrez JM, Granda JM, Ayme JF, Bajczyk MD, Wilbraham L, Cronin L.   +5 more
europepmc   +1 more source

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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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Electron Density Analysis

2013
The representation of matter at an atomic or a subatomic level has been a permanent concern since antiquity. Such a description is necessary to understand the structure and properties of chemical systems. For a long time, it relied on speculations rather than on experimental facts.
B Silvi, R J Gillespie, C Gatti
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From molecular electron density to electron momentum density

Physical Review A, 1984
The scope of the quasiclassical procedure previously used by us for estimating atomic-electron momentum densities exclusively from the knowledge of electron densities has been extended to diatomic molecules. This procedure yields spherically averaged molecular-electron momentum density from which the corresponding Compton profile and expectation values
Rajeev K. Pathak, Shridhar P. Gejji, Shridhar R. Gadre   +2 more
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Interstellar electron density

Journal of Astrophysics and Astronomy, 1982
We impose the requirement that the spatial distribution of pulsars deduced from their dispersion measures using a model of the galactic electron density (n e ) should be consistent with cylindrical symmetry around the galactic centre (assumed to be 10 kpc from the Sun).
M. Vivekanand, R. Narayan
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Statistical electron densities

International Journal of Quantum Chemistry, 1997
It is known that in numerous interesting systems one-electron states appear with multifractal internal structure. Physical intuition suggest, however, that electron densities should be smooth both at atomic distances and close to the macroscopic limit.
J�nos Pipek, Imre Varga
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Electronic extracule densities

International Journal of Quantum Chemistry, 2009
The electronic extracule density is the probability density function for the centre of mass of an electron pair. The first calculations of the extracule density for atomic and molecular systems are reported. Extracule densities for the ground states of the helium, lithium, and beryllium atoms, and the hydrogen and lithium hydride molecules are ...
Ajit J. Thakkar, Nancy J. Moore
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Densities, density-functionals and electron fluids

Physics Reports, 1982
Abstract This review article discusses, from a unified standpoint, three current approaches in applied quantum mechanics that adopt the single-particle density as a basic variable, viz. density-functional theory (DFT), quantum fluid dynamics (QFD) and study of the properties of a system through “local” quantities in three-dimensional (3D) space ...
S.K. Ghosh, B.M. Deb
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