Zobrazeno 1 - 10
of 65
pro vyhledávání: '"M. W. Roth"'
Publikováno v:
International Journal of Molecular Sciences, Vol 5, Iss 11, Pp 333-346 (2004)
Abstract: We present a method for calculating the energy levels and wave functions of any atom or ion with a single valence electron encapsulated in a Fullerene cage using a jelluim-shell model. The valence electron-core interaction is represented by
Externí odkaz:
https://doaj.org/article/1f8e7c8180db438b8fe8a9ba87bc158f
Publikováno v:
The Journal of Physical Chemistry C. 116:764-769
Multiple microscopic techniques have been employed to study Mn-intercalated Ti1+δS2 at different length scales. The introduction of Mn intercalates resulted in the formation of two distinct types of one-dimensional structures; both exhibited extreme
Publikováno v:
Molecular Simulation
Molecular Simulation, Taylor & Francis, 2010, 36, pp.326-333. ⟨10.1080/08927020903437839⟩
Molecular Simulation, Taylor & Francis, 2010, 36, pp.326-333. ⟨10.1080/08927020903437839⟩
We present results of molecular dynamics computer simulations of hexane (C6H14 or C6) and pentane (C5H12 or C5) adlayers physisorbed onto a graphite substrate, for various submonolayer coverages. The hexane and pentane molecules incorporate explicit
Publikováno v:
ACS Applied Materials & Interfaces. 1:1211-1217
We present and discuss the results of molecular dynamics computer simulations of crude oil confined between graphene planes. The crude oil is represented as a mixture of alkanes having 6/= n/= 30 carbons that contain explicit hydrogen atoms; the conf
Autor:
M. W. Roth, E. Maldonado
Publikováno v:
Journal of Computational and Theoretical Nanoscience. 5:2106-2113
Publikováno v:
Journal of Computational and Theoretical Nanoscience. 5:627-634
Molecular Dynamics Simulations of Noble Gas Release from Endohedral Fullerene Aggregates Due to Cage Disintegration M. K. Balasubramanya1 ∗, M. W. Roth2, P. D. Tilton1, and B. A. Suchy2 1Department of Physical and Environmental Sciences, Texas A&M
Publikováno v:
Molecular Simulation. 33:945-952
Molecular dynamics (MD) computer simulations are utilized to better understand the dynamics of small (N = 5) endohedral Ne@C60 aggregates. Multiple runs at various temperatures are used to increase the reliability of our statistics. The aggregate hol
Publikováno v:
Molecular Simulation. 31:207-213
Molecular dynamics simulations of Helium (He), Neon (Ne), Argon (Ar), Krpton (Kr) and Xenon (Xe) encapsulated in C60 are discussed, as well simulations of Fullerenes containing anywhere from two to four He atoms. Even for single atom encapsulates, no
Autor:
M. W. Roth, J. Mesentseva
Publikováno v:
Molecular Simulation. 30:661-667
We present the results of molecular dynamics (MD) computer simulations of rare gas diffusion through breathable nanotubes with pentagon–heptagon pair defects resulting in constrictions and knees. Diffusion involves interrupted high speed “choppy
Autor:
K Bader, M. W. Roth
Publikováno v:
Surface Science. 538:30-44
We present the results of ( N , ρ , T ) molecular-dynamics simulations of krypton/argon mixtures confined between two graphite slabs with varying spacing. Structural, thermodynamic and bond-orientational quantities indicate a group of new phases and