Zobrazeno 1 - 10
of 178
pro vyhledávání: '"Asok K. Ray"'
Publikováno v:
Journal of Nanoscience and Nanotechnology. 16:3447-3456
A systematic, hybrid density functional theory study of interaction between SiGe nanotubes (SiGeNTs) and X (X = H, O, H2 and O2) have been performed using the hybrid functional B3LYP and an all electron 3-21G* basis set implemented in GAUSSIAN 09 sui
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::889b5d6c017bed144fdc67c1bc7a57d8
https://doi.org/10.1166/jnn.2016.12342
https://doi.org/10.1166/jnn.2016.12342
Publikováno v:
Journal of Nuclear Materials. 468:37-45
Detailed studies of the PuO2 (111) surface, up to 6 molecular layers, are presented using all-electron hybrid density functional theory. The periodic slabs models for surfaces are studied to probe the effects of slab size on predicted surface propert
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::392b6515e385fa79f55393d5e863ef67
https://doi.org/10.1016/j.jnucmat.2015.11.009
https://doi.org/10.1016/j.jnucmat.2015.11.009
Autor:
Raymond Atta-Fynn, Asok K. Ray
Publikováno v:
Solid State Communications. 201:88-94
The solid state properties of 6 d Super Heavy Elements (SHEs) was probed using all-electron relativistic density functional theory calculations at different levels of theory. The trends in the equilibrium crystal volumes, bulk moduli, and cohesive en
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7ff713dea761f85e9cd7a25b00381ff0
https://doi.org/10.1016/j.ssc.2014.10.025
https://doi.org/10.1016/j.ssc.2014.10.025
Publikováno v:
Journal of Nuclear Materials. 452:479-485
Computational modeling of the properties of clean uranium dioxide (UO 2 ) surfaces is a necessary step to modeling and understanding UO 2 surface mechanisms such as corrosion and the formation of complex species via environmental gas adsorption. In t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9975b383b2dc94890d407e940e1dc5d7
https://doi.org/10.1016/j.jnucmat.2014.05.076
https://doi.org/10.1016/j.jnucmat.2014.05.076
Autor:
Jianguang Wang, Asok K. Ray
Publikováno v:
Journal of Computational and Theoretical Nanoscience. 11:1710-1717
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::66e8d82df412d1169b36f3fff770d69e
https://doi.org/10.1166/jctn.2014.3555
https://doi.org/10.1166/jctn.2014.3555
Autor:
Haoliang Chen, Asok K. Ray
Publikováno v:
Journal of Nanoscience and Nanotechnology. 14:1710-1733
In this paper, we have reviewed some of the recent theoretical studies on the electronic and structural properties of silicon nanotubes from single-walled to double-walled nanostructures, primarily focusing on the studies performed by the present aut
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::63615181c0334c3b7fb5201d024dfcf7
https://doi.org/10.1166/jnn.2014.9121
https://doi.org/10.1166/jnn.2014.9121
Autor:
Asok K. Ray, Kapil Adhikari
Publikováno v:
Physics Letters A. 377:2147-2153
Interaction of 3d transition metal atoms with ( 3 , 3 ) , ( 5 , 5 ) , ( 7 , 7 ) , and ( 9 , 9 ) SiC nanotubes has been studied using hybrid density functional PBE0 and an all electron basis set 6 - 31 G ⁎ ⁎ . The interaction energy between transi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c206bad8d7c172c461df82199e4754cf
https://doi.org/10.1016/j.physleta.2013.06.005
https://doi.org/10.1016/j.physleta.2013.06.005
Publikováno v:
Solid State Communications. 172:29-32
We present a systematic first principles density functional theory (DFT) based study of the (020) surface of α-plutonium using the projector-augmented-wave formalism as implemented in the Vienna Ab Initio Simulation Package (VASP). The surface was m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4a3f6cecf3ce9cf7bb5e30615070d44a
https://doi.org/10.1016/j.ssc.2013.08.016
https://doi.org/10.1016/j.ssc.2013.08.016
Autor:
Asok K. Ray, Raymond Atta-Fynn
Publikováno v:
Chemical Physics Letters. 583:42-48
Density functional theory (DFT), with quarter of DFT exchange replaced by Fock exchange for the 5f electrons, is used to calculate bulk and ( 1 1 2 ¯ 0 ) surface properties of β-Pu2O3. Lowest energy bulk structure is an anti-ferromagnetic (AFM) ins
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b9c662062f4769f8f973d792fa0f1f24
https://doi.org/10.1016/j.cplett.2013.07.059
https://doi.org/10.1016/j.cplett.2013.07.059
Autor:
D. R. Morrison, Asok K. Ray
Publikováno v:
physica status solidi (b). 250:2221-2231
Theoretical analysis of the adsorption of a H atom on the (100) surface of bcc γ-U represented by a 5 layer slab indicates an exothermic reaction with the bridge site as the preferred site with a chemisorption energy of 3.80 eV at the relativistic l
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9573de239e9421a403a577ddbc62d50b
https://doi.org/10.1002/pssb.201349154
https://doi.org/10.1002/pssb.201349154