Results 41 to 50 of about 10,291,480 (158)
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2022 Silver nanoclusters with diameter of 3,0 to 7,0 nm were studied by the molecular dynamics method using the tight binding potential TB-SMA (second moment approximation of tight-binding potential).
D.A. Ryzhkova +3 more
doaj +1 more source
STRUCTURAL STABILITY OF Ag55 AND Ag147 NANOCLUSTERS WITH A CHANGE IN THE INITIAL MORPHOLOGY
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2021 This article provides a comparative analysis of thermally induced structural transitions in silver nanoclusters with a change in their initial morphology.
D.A. Ryzhkova +2 more
doaj +1 more source
TRPV6 channel mediates alcohol-induced gut barrier dysfunction and systemic response
Cell Reports, 2022 Summary: Intestinal epithelial tight junction disruption is a primary contributing factor in alcohol-associated endotoxemia, systemic inflammation, and multiple organ damage. Ethanol and acetaldehyde disrupt tight junctions by elevating intracellular Ca2+
Avtar S. Meena +16 more
doaj +1 more source
Journal of Differential Equations, 2010 We justify the validity of the discrete nonlinear Schrodinger equation for the tight-binding approximation in the context of the Gross-Pitaevskii equation with a periodic potential. Our construction of the periodic potential and the associated Wannier functions is based on the previous work, while our analysis involving energy estimates and Gronwall's ...
Pelinovsky, Dmitry, Schneider, Guido
openaire +2 more sources
, 2016 We present a new electronic structure approximation called Tight Binding Configuration Interaction. It uses a tight-binding Hamiltonian to obtain orbitals that are used in a configuration interaction calculation that includes explicit charge interactions.
Mark A. Iron (1858534) +3 more
core +1 more source
Localized Wannier function based tight-binding models for two-dimensional allotropes of bismuth
New Journal of Physics, 2021 With its monoelemental composition, various crystalline forms and an inherently strong spin–orbit coupling, bismuth has been regarded as an ideal prototype material to expand our understanding of topological electronic structures.
Qile Li +6 more
doaj +1 more source
On the stability and structure relaxation of metallic nanocages
Физико-химические аспекты изучения кластеров, наноструктур и наноматериаловThe problem of the thermal stability of mono- and binary metallic nanocages consisting of gold and silver atoms with the same nuclearity of 3000 atoms is considered.
D.N. Sokolov +4 more
doaj +1 more source
SIZE DEPENDENCES OF LINEAR EXPANSION AND VOLUME ELASTICITY OF MONO- AND BIMETALLIC NANOCLUSTERS
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2020 A series of molecular dynamics experiments on cooling disordered Au, Cu, Al, Ti metal nanoparticles and Au — Cu, Ti — Al bimetallic nanoalloys using the tight-binding potential have been performed. The size dependences of the temperature coefficient of
V.S. Myasnichenko +4 more
doaj +1 more source
Effect of Nosé-Hoover thermostat on structural transformations in ternary Ti-Al-V nanoparticles
Физико-химические аспекты изучения кластеров, наноструктур и наноматериаловAn important criterion for verifying atomistic simulation results is not only the appropriate selection of the interatomic interaction potential and its parameters, but also the choice of thermostating methodology.
P.M. Ershov +6 more
doaj +1 more source
EVALUTION OF THERMODYNAMIC CHARACTERISTICS OF METAL NANOCLUSTERS VIA MOLECULAR DYNAMICS DATA [PDF]
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, 2013 Molecular dynamics results on transition metal nanoclusters were used to calculate the enthalpies of melting and sublimation. The values for the sublimation enthalpies (heats) demonstrate a good agreement with the tabulated values for the corresponding ...
S.A. Vasilyev +2 more
doaj