Results 11 to 20 of about 9,732,619 (263)
Current density, current-density pathways, and molecular aromaticity [PDF]
, 2021 46 pages, 20 figures, Chapter 5 in the book Aromaticity: Modern Computational Methods and ...
Sundholm Dage, Dimitrova Maria
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Understanding Current Density In Molecules Using Molecular Orbitals [PDF]
, 2023 While the use of molecular orbitals (MOs) and their isosurfaces to explain physical phenomena in chemical systems are a time-honored tool, we show that the nodes are an equally important component for understanding the current density through single ...
Gemma, C. Solomon +1 more
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Current density functional framework for spin–orbit coupling [PDF]
, 2022 Relativistic two-component and four-component density functional calculations are carried out in a non-collinear formalism to describe spin-orbit interaction.
Ansgar, Pausch +2 more
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Current densities in density-functional theory [PDF]
Physical Review A, 2013 It is well known that any given density rho(x)can be realized by a determinantal wave function for N particles. The question addressed here is whether any given density rho(x) and current density j(x) can be simultaneously realized by a (finite kinetic energy) determinantal wave function.
Lieb, Elliott H., Schrader, Robert
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The Oriented and Flux-Weighted Current Density Stagnation Graph of LiH [PDF]
, 2022 A scheme is introduced to quantitatively analyze the magnetically induced molecular current density vector field J. After determining the set of zero points of J, which is called its stagnation graph (SG), the line integrals -1/mu_0 \int_li B.dl along ...
Raphael J F, Berger +3 more
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Impact of the current density on paramagnetic NMR properties [PDF]
, 2022 Meta-generalized gradient approximations (meta-GGAs) and local hybrid functionals generally depend on the kinetic energy density τ. For magnetic properties, this necessitates generalizations to ensure gauge invariance.
Christof, Holzer +3 more
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Revisiting density-functional theory of the total current density [PDF]
Journal of Physics: Condensed Matter, 2021 Abstract Density-functional theory (DFT) requires an extra variable besides the electron density in order to properly incorporate magnetic-field effects. In a time-dependent setting, the gauge-invariant, total current density takes that role.
Andre Laestadius +2 more
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FLEXIBLE CONTROL OF DENSITY CURRENT MIGRATION BY USING SLUICE GATE [PDF]
, 2011 Controlling adverse density currents has been an important issue on water quality and ecosystems of brackish water regions. This study proposes to apply sluice gate for flexible control of density current migration in open channels.
赤堀, 良介 +2 more
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When Current Does Not Follow Bonds: Current Density in Saturated Molecules [PDF]
, 2019 The tools commonly used to understand structure-property relationships in molecular conductance, inter-atomic currents and conductance eigenchannels, generally give us a sense of familiarity, with the chemical bonding framework and ...
Gemma C., Solomon +2 more
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Journal of Electrochemical Science and Engineering, 2021 A 3D mathematical model is developed to study effects of various geometrical parameters such as cathode to anode thickness ratio, rib width, and channel width under various flow conditions, on the performance of solid oxide fuel cell (SOFC).
Vikalp Jha +2 more
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