ANSTO Publications Online >

Browsing by Subject DENSITY FUNCTIONAL METHOD

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:   
Sort by: In order: Results/Page Authors/Record:
Showing results 1 to 5 of 5
Issue DateTitleAuthor(s)
10-Oct-2013Accommodation, accumulation, and migration of defects in Ti3SiC2 and Ti3AlC2 MAX phasesMiddleburgh, SC; Lumpkin, GR; Riley, D
1-Oct-2012Central-Atom Size Effects on the Methyl Torsions of Group XIV TetratolylsNg, M C C; Harper, J B; Stampfl, A P J; Kearley, G J; Rols, S; Stride, J A
28-Aug-2014Comprehensive study of carbon dioxide adsorption in the metal–organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)Queen, WL; Hudson, MR; Bloch, ER; Mason, JA; Gonzalez, MI; Lee, JS; Lee, K; Darwish, TA; James, M; Peterson, VK; Teat, SJ; Smit, B; Neaton, JB; Long, JR; Brown, CM
18-Apr-2011On the Nature of the Spin Frustration in the CuO2 Ribbon Chains of LiCuVO4: Crystal Structure Determination at 1.6 K, Magnetic Susceptibility Analysis, and Density Functional Evaluation of the Spin Exchange ConstantsKoo, HJ; Lee, C; Whangbo, MH; McIntyre, GJ; Kremer, RK
15-Oct-2014The thermodynamics of hydride precipitation: The importance of entropy, enthalpy and disorderLumley, SW; Grimes, RW; Murphy, ST; Burr, PA; Chroneos, A; Chard-Tuckey, PR; Wenmam, MR
Showing results 1 to 5 of 5

 

Valid XHTML 1.0! DSpace Software Copyright © 2002-2010  Duraspace - Feedback