Chemistry Reference
In-Depth Information
. 6.. Chai. J-D,. Lignères.VL,. Ho. G,. Carter. EA,. Weeks. JD.. Orbital-free. density. functional.
theory:.Linear.scaling.methods.for.kinetic.potentials,.and.applications.to.solid.Al.and.
Si..
Chemical Physics Letters
.2009;473(4-6):263-267.
. 7.. Aguado.A,.López.JM..Structural.and.thermal.behavior.of.compact.core-shell.nanopar-
ticles:.Core.instabilities.and.dynamic.contributions.to.surface.thermal.stability..
Physical
Review B
.2005;72(20):205420.
. 8.. Zhou.B,.Wang.YA..Orbital-corrected.orbital-free.density.functional.theory..
The Journal
of Chemical Physics
.2006;124(8):081107-081115.
. 9.. Zhou. B,. Lignères. VL,. Carter. EA.. Improving. the. orbital-free. density. func-
tional. theory. description. of. covalent. materials..
The Journal of Chemical Physics
.
2005;122(4):044103-044110.
. 10.. Wesolowski.TA..Quantum.chemistry.“Without.Orbitals”.an.old.idea.and.recent.develop-
ments..
CHIMIA International Journal for Chemistry
.2004;58:311-315.
. 11.. Zhou. B,. Wang. YA,. Carter. EA.. Transferable. local. pseudopotentials. derived. via.
inversion. of. the. Kohn-Sham. equations. in. a. bulk. environment..
Physical Review B
.
2004;69(12):125109.
. 12.. Proynov. EI,. Ruiz. E,.Vela.A,. Salahub. DR.. Determining. and. extending. the. domain. of.
exchange. and. correlation. functionals..
International Journal of Quantum Chemistry
.
1995;56(S29):61-78.
. 13.. Casarin. M,. Maccato. C,.Vittadini.A.. Chemisorption. of. simple. inorganic/organic. mol-
ecules.on.ZnO..
Trends in Inorganic Chemistry
.1996;4:43-77.
. 14.. Christensen.A,.Jarvis.EAA,.Carter.EA..Atomic-level.properties.of.thermal.barrier.coat-
ings:. Characterization. of. metal-ceramic. interfaces..
Chemical Dynamics in Extreme
Environments
,.
Advanced Series in Physical Chemistry
;11.
. 15.. Woodruff. DP.. Should. surface. science. exploit. more. quantitative. experiments?.
Surface
Science
.2008;602(18):2963-2966.
. 16.. Saravanan.C,.Markovic.N,.Head-Gordon.M,.Ross.P..Multi-scale.modeling.of.CO.oxida-
tion. on. Pt-based. electrocatalysts..
Device and Materials Modeling in PEM Fuel Cells
.
2009;113:533-549.
. 17.. Manassidis.I,.De.Vita.A,.Gillan.MJ..Structure.of.the.(0001).surface.of.α-Al
2
O
3
.from.irst.
principles.calculations..
Surface Science
.1993;285(3):L517-L521.
. 18.. Manassidis.I,.Gillan.MJ..Structure.and.energetics.of.alumina.surfaces.calculated.from.
irst.principles..
Journal of the American Ceramic Society
.1994;77(2):335-338.
. 19.. Baxter. R,. Reinhardt. P,. López. N,. Illas. F.. The. extent. of. relaxation. of. the. α-Al
2
O
3
.
(0001).
surface.
and.
the.
reliability.
of.
empirical.
potentials..
Surface
Science
.
2000;445(2-3):448-460.
. 20.. Batyrev. I,. Alavi. A,. Finnis. MW.. Ab. initio. calculations. on. the. Al
2
O
3
(0001). surface..
Faraday Discussions
.1999;114(114):33-43.
. 21.. Wang.X-G,.Chaka.A,.Schefler.M..Effect.of.the.environment.on.α-Al
2
O
3
.(0001).surface.
structures..
Physical Review Letters
.2000;84(16):3650.
. 22.. Marmier.A,.Parker.SC..Ab.initio.morphology.and.surface.thermodynamics.of.α-Al
2
O
3
..
Physical Review B
.2004;69(11):115409.
. 23.. Jarvis.EAA,.Carter.EA..Metallic.character.of.the.Al
2
O
3
(0001)-(√31.×.√31)R.±.9°.surface.
reconstruction..
The Journal of Physical Chemistry B
.2001;105(18):4045-4052.
. 24.. Lauritsen. JV,. Jensen. MCR,.Venkataramani. K,. Hinnemann. B,. Helveg. S,. Clausen. BS,.
Besenbacher. F.. Atomic-scale. structure. and. stability. of. the. √31.×.√31
R
9°. surface. of.
Al
2
O
3
(0001)..
Physical Review Letters
.2009;103(7):076103-076104.
. 25.. Finnis. MW.. The. theory. of. metal-ceramic. interfaces..
Journal of Physics
:.
Condensed
Matter
.1996(32):5811.
. 26.. Jaeger.RM,.Kuhlenbeck.H,.Freund.HJ,.Wuttig.M,.Hoffmann.W,.Franchy.R,.Ibach.H..
Formation. of. a. well-ordered. aluminium. oxide. overlayer. by. oxidation. of. NiAl(110)..
Surface Science
.1991;259(3):235-252.
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