Results 41 to 50 of about 2,064,016 (252)

Effect of free valence on the electronic structure of n-alcohol radicals

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2023
The paper presents the results of a study of the effect of free valence (when a hydrogen atom is separated) on the electronic structure of n-alcohol radicals by the example of radicals of n-heptanol derivatives (C●H2-(CH2)6OH, CH3-C●H-(CH2)5OH, C2H5-C●H-(
V.V. Turovtsev, E.M. Chernova, E.A. Miroshnichenko, Yu.D. Orlov   +3 more
doaj   +1 more source

Density functional method for nonequilibrium electron transport [PDF]

, 2002
We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias.
A. Brandt, A. Correia, A. de Parga, A. McCann, A.I. Yanson, A.R. Williams, B. Larade, B. Ludoph, C.C. Wan, D. Sanchez-Portal, D. Sanchez-Portal, E. Artacho, E. Scheer, E.G. Emberly, E.G. Emberly, F. Biscarini, G. Rubio, G. Rubio-Bollinger, G. Vignale, H. Hakkinen, H. Hakkinen, H. Mehrez, H. Ness, H. Ness, H. Ohnishi, H. Yasuda, H.E. van den Brom, H.J. Choi, H.J. Choi, H.L. Skriver, J. Taylor, J. Taylor, J.-C. Charlier, J.A. Torres, J.C. Cuevas, J.I. Pascual, J.J. Palacios, J.P. Perdew, Jeremy Taylor, José-Luis Mozos, K. Hansen, K. Hirose, K. Hirose, K. Itakura, K. Yuki, Kurt Stokbro, L. Chico, L. Olesen, L.D. Maria, L.E. Hall, M. Brandbyge, M. Brandbyge, M. Büttiker, M. Büttiker, M. Lopez-Sancho, M. Okamoto, M.B. Nardelli, M.B. Nardelli, Mads Brandbyge, N. Agraït, N. Kobayashi, N. Troullier, N.D. Lang, N.D. Lang, N.D. Lang, N.D. Lang, O.F. Sankey, P. Ajayan, P. Hohenberg, P. Ordejon, P. Ordejon, P. Sautet, P.A. Derosa, P.L. Pernas, Pablo Ordejón, S. Corbel, S. Kurth, S.N. Yaliraki, T. Martin, T.N. Todorov, T.N. Todorov, T.N. Todorov, T.N. Todorov, V. Mujica, V. Rodrigues, V. Rodrigues, W. Kohn, W. Kohn, W. Tian, Y. Meir   +89 more
core   +2 more sources

Quantum-mechanical calculation of the structural and energetic characteristics of the fluorinealcanes

Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2023
Within the «quantum theory of atoms in molecules» the charge q and volume V of topological atoms A and atomic groups R of fluorinated molecules of ethanes C2HmFk, where 0 ≤ m, k ≤ 6 and m+k = 6 and propanes C3HmFk, where 0 ≤ m, k ≤ 8, m+k = 8, has been
A.V. Kotomkin, Yu.D. Orlov
doaj   +1 more source

A local density functional for the short-range part of the electron-electron interaction

, 2004
Motivated by recent suggestions --to split the electron-electron interaction into a short-range part, to be treated within the density functional theory, and a long-range part, to be handled by other techniques-- we compute, with a diffusion Monte Carlo ...
A. Savin, D. Pines, Giovanni B. Bachelet, J. P. Perdew, J. P. Perdew, Lorenzo Zecca, M. P. Allen, Paola Gori-Giorgi, S. H. Vosko, Saverio Moroni   +9 more
core   +1 more source

Electron loss rates from the outer radiation belt caused by the filling of the outer plasmasphere: The calm before the storm [PDF]

, 2009
Measurements from seven spacecraft in geosynchronous orbit are analyzed to determine the decay rate of the number density of the outer electron radiation belt prior to the onset of high-speed-stream-driven geomagnetic storms.
Borovsky, J. E., Denton, Michael H.
core   +1 more source

Voyager VLISM Electron Density Dataset

The Astrophysical Journal Supplement Series
This paper is a companion to an electron density dataset submitted to both the Planetary Data System and the Space Physics Data Facility for measurements by the Voyager Plasma Wave Science (PWS) instrument in the very local interstellar medium.
W. S. Kurth, L. J. Granroth, J. B. Faden
doaj   +1 more source

Diagnosis of Pulmonary Embolism in Unenhanced Dual Energy CT Using an Electron Density Image

Diagnostics, 2021
Dual-energy computed tomography (CT) is a promising tool, providing both anatomical information and material properties. Using spectral information such as iodine mapping and virtual monoenergetic reconstruction, dual-energy CT showed added value over ...
Kyungsoo Bae, Kyung-Nyeo Jeon
doaj   +1 more source

Economical Models for Electron Densities

The Journal of Physical Chemistry A, 2023
We discuss a new theoretical framework for modeling molecular electron densities. Our approach decomposes the total density into contributions from basis function products and then approximates each product using constrained least-squares approximation in a tailored local basis of functions with adjustable non-linear parameters.
Ellena K. G. Black, Peter M. W. Gill
openaire   +2 more sources

Tunneling Density of States of the Interacting Two-Dimensional Electron Gas

, 2003
We investigate the influence of electron--electron interactions on the density of states of a ballistic two--dimensional electron gas. The density of states is determined nonperturbatively by means of path integral techniques allowing for reliable ...
B. L. Altshuler, B. L. Altshuler, D. V. Khveshchenko, Hermann Grabert, Jörg Rollbühler, L. Bartosch, M. P. A. Fisher, P. Kopietz   +7 more
core   +1 more source

Artificial Ducts Created via High-Power HF Radio Waves at EISCAT

Remote Sensing, 2023
Ducts (field-aligned plasma density enhancements) provide a link into the magnetosphere and can guide whistler waves. Inside ducts, wave-particle interactions occur efficiently; therefore, their presence contributes to the removal of energetic particles ...
Nataly F. Blagoveshchenskaya, Tatiana D. Borisova, Alexey S. Kalishin, Ivan M. Egorov   +3 more
doaj   +1 more source