-
2
-
-
0001833775
-
The adsorption of aromatics on sp-metals: Benzene on Al(111)
-
Duschek R, Mittendorfer F, Blyth R I R, Netzer F P, Hafner J and Ramsey M G 2000 The adsorption of aromatics on sp-metals: benzene on Al(111) Chem. Phys. Lett. 318 43-8
-
(2000)
Chem. Phys. Lett.
, vol.318
, Issue.1-3
, pp. 43-48
-
-
Duschek, R.1
Mittendorfer, F.2
Blyth, R.I.R.3
Netzer, F.P.4
Hafner, J.5
Ramsey, M.G.6
-
4
-
-
0000304012
-
In situ infrared speciation of adsorbed carbonate on aluminum and iron oxides
-
Su C and Suarez D L 1997 In situ infrared speciation of adsorbed carbonate on aluminum and iron oxides Clays Clay Miner. 45 814-25
-
(1997)
Clays Clay Miner.
, vol.45
, Issue.6
, pp. 814-825
-
-
Su, C.1
Suarez, D.L.2
-
5
-
-
19944366319
-
Sorption of aqueous carbonic, acetic, and oxalic acids onto α-alumina
-
DOI 10.1016/j.jcis.2005.02.043, PII S0021979705001888
-
Alliot C, Bion L, Mercier F and Toulhoat P 2005 Sorption of aqueous carbonic, acetic, and oxalic acids onto α-alumina J. Colloid Interface Sci. 287 444-51 (Pubitemid 40755479)
-
(2005)
Journal of Colloid and Interface Science
, vol.287
, Issue.2
, pp. 444-451
-
-
Alliot, C.1
Bion, L.2
Mercier, F.3
Toulhoat, P.4
-
6
-
-
34547677691
-
Polymer adhesion: First-principles calculations of the adsorption of organic molecules onto Si surfaces
-
Johnston K and Nieminen R M 2007 Polymer adhesion: First-principles calculations of the adsorption of organic molecules onto Si surfaces Phys. Rev. B 76 085402
-
(2007)
Phys. Rev.
, vol.76
, Issue.8
, pp. 085402
-
-
Johnston, K.1
Nieminen, R.M.2
-
7
-
-
12844286241
-
Ab initio molecular dynamics for liquid metals
-
Kresse G and Hafner J 1993 Ab initio molecular dynamics for liquid metals Phys. Rev. B 47 558-61
-
(1993)
Phys. Rev.
, vol.47
, Issue.1
, pp. 558-561
-
-
Kresse, G.1
Hafner, J.2
-
8
-
-
0030190741
-
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
-
DOI 10.1016/0927-0256(96)00008-0, PII S0927025696000080
-
Kresse G and Furthmüller J 1996 Efficiency of ab initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput. Mater. Sci. 6 15-50 (Pubitemid 126412269)
-
(1996)
Computational Materials Science
, vol.6
, Issue.1
, pp. 15-50
-
-
Kresse, G.1
Furthmuller, J.2
-
9
-
-
2442537377
-
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
-
Kresse G and Furthmüller J 1996 Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B 54 11169-86
-
(1996)
Phys. Rev.
, vol.54
, Issue.16
, pp. 11169-11186
-
-
Kresse, G.1
Furthmüller, J.2
-
10
-
-
4644265529
-
Improved adsorption energetics within density functional theory using revised Perdew-Burke-Ernzerhof functionals
-
Hammer B, Hansen L B and Nørskov J K 1999 Improved adsorption energetics within density functional theory using revised Perdew-Burke-Ernzerhof functionals Phys. Rev. B 59 7413-21
-
(1999)
Phys. Rev.
, vol.59
, Issue.11
, pp. 7413-7421
-
-
Hammer, B.1
Hansen, L.B.2
Nørskov, J.K.3
-
11
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew J P, Burke K and Ernzerhof M 1996 Generalized gradient approximation made simple Phys. Rev. Lett. 77 3865
-
(1996)
Phys. Rev. Lett.
, vol.77
, Issue.18
, pp. 3865
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
12
-
-
25744460922
-
Projector augmented-wave method
-
Blöchl P E 1994 Projector augmented-wave method Phys. Rev. B 50 17953
-
(1994)
Phys. Rev.
, vol.50
, Issue.24
, pp. 17953
-
-
Blöchl, P.E.1
-
13
-
-
0011236321
-
From ultrasoft pesudopotentials to the projector augmented-wave method
-
Kresse G and Joubert D 1999 From ultrasoft pesudopotentials to the projector augmented-wave method Phys. Rev. B 59 1758-75
-
(1999)
Phys. Rev.
, vol.59
, Issue.3
, pp. 1758-1775
-
-
Kresse, G.1
Joubert, D.2
-
14
-
-
0001675371
-
Atomic and electronic structure of the corundum (α-alumina) (0001) surface
-
Godin T J and Lafemina J P 1994 Atomic and electronic structure of the corundum (α-alumina) (0001) surface Phys. Rev. B 49 7691
-
(1994)
Phys. Rev.
, vol.49
, Issue.11
, pp. 7691
-
-
Godin, T.J.1
Lafemina, J.P.2
-
15
-
-
1842816907
-
Special points for Brilliouin-zone integrations
-
Monkhorst H J and Pack J D 1976 Special points for Brilliouin-zone integrations Phys. Rev. B 13 5188
-
(1976)
Phys. Rev.
, vol.13
, Issue.12
, pp. 5188
-
-
Monkhorst, H.J.1
Pack, J.D.2
-
16
-
-
4243456412
-
Special points for Brillouin-zone integrations-a reply
-
Pack J D and Monkhorst H J 1977 Special points for Brillouin-zone integrations-a reply Phys. Rev. B 16 1748
-
(1977)
Phys. Rev.
, vol.16
, Issue.4
, pp. 1748
-
-
Pack, J.D.1
Monkhorst, H.J.2
-
17
-
-
0000720337
-
High-precision sampling for Brillouin-zone integration in metals
-
Methfessel M and Paxton A T 1989 High-precision sampling for Brillouin-zone integration in metals Phys. Rev. B 40 3616-21
-
(1989)
Phys. Rev.
, vol.40
, Issue.6
, pp. 3616-3621
-
-
Methfessel, M.1
Paxton, A.T.2
-
19
-
-
23244460838
-
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
-
Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation Phys. Rev. B 46 6671
-
(1992)
Phys. Rev.
, vol.46
, Issue.11
, pp. 6671
-
-
Perdew, J.P.1
Chevary, J.A.2
Vosko, S.H.3
Jackson, K.A.4
Pederson, M.R.5
Singh, D.J.6
Fiolhais, C.7
-
20
-
-
33744492305
-
Nonequivalence of the generalized gradient approximations PBE and PW91
-
Mattsson A E, Armiento R, Schultz P A and Mattsson T R 2006 Nonequivalence of the generalized gradient approximations PBE and PW91 Phys. Rev. B 73 195123
-
(2006)
Phys. Rev.
, vol.73
, Issue.19
, pp. 195123
-
-
Mattsson, A.E.1
Armiento, R.2
Schultz, P.A.3
Mattsson, T.R.4
-
21
-
-
4243757511
-
Adiabatic potential-energy surfaces for oxygen on Al(111)
-
Yourdshahayan Y, Razaznejad B and Lundqvist B I 2002 Adiabatic potential-energy surfaces for oxygen on Al(111) Phys. Rev. B 65 075416
-
(2002)
Phys. Rev.
, vol.65
, Issue.7
, pp. 075416
-
-
Yourdshahayan, Y.1
Razaznejad, B.2
Lundqvist, B.I.3
-
22
-
-
0008282259
-
First-principles study of surface and subsurface O structures at Al(111)
-
Kiejna A and Lundqvist B I 2001 First-principles study of surface and subsurface O structures at Al(111) Phys. Rev. B 63 085405
-
(2001)
Phys. Rev.
, vol.63
, Issue.8
, pp. 085405
-
-
Kiejna, A.1
Lundqvist, B.I.2
-
24
-
-
0037140015
-
Stability of oxygen adsorption sites and ultrathin aluminum oxide films on Al(1 1 1)
-
DOI 10.1016/S0039-6028(02)01155-X, PII S003960280201155X
-
Kiejna A and Lundqvist B I 2002 Stability of oxygen adsorption sites and ultrathin aluminium oxide films on Al(111) Surf. Sci. 504 1-10 (Pubitemid 34405412)
-
(2002)
Surface Science
, vol.504
, pp. 1-10
-
-
Kiejna, A.1
Lundqvist, B.I.2
-
25
-
-
0032025795
-
Phenol decomposition on Al(111)
-
PII S0039602897008236
-
Russel J N Jr, Leming A and Morris R E 1998 Phenol decomposition on Al(111) Surf. Sci. 399 239-47 (Pubitemid 128391968)
-
(1998)
Surface Science
, vol.399
, Issue.2-3
, pp. 239-247
-
-
Russell Jr., J.N.1
Leming, A.2
Morris, R.E.3
-
26
-
-
3242718844
-
Van der Waals density functional for general geometries
-
Dion M, Rydberg H, Schröder E, Langreth D C and Lundqvist B I 2004 van der Waals density functional for general geometries Phys. Rev. Lett. 92 246401
-
(2004)
Phys. Rev. Lett.
, vol.92
, Issue.24
, pp. 246401
-
-
Dion, M.1
Rydberg, H.2
Schröder, E.3
Langreth, D.C.4
Lundqvist, B.I.5
-
27
-
-
3242718844
-
Van der Waals density functional for general geometries
-
Dion M, Rydberg H, Schröder E, Langreth D C and Lundqvist B I 2004 Van der Waals density functional for general geometries Phys. Rev. Lett. 92 246401
-
(2004)
Phys. Rev. Lett.
, vol.92
, Issue.24
, pp. 246401
-
-
Dion, M.1
Rydberg, H.2
Schröder, E.3
Langreth, D.C.4
Lundqvist, B.I.5
-
28
-
-
27144546424
-
-
Dion M, Rydberg H, Schröder E, Langreth D C and Lundqvist B I 2005 Phys. Rev. Lett. 95 109902 (erratum)
-
(2005)
Phys. Rev. Lett.
, vol.95
, Issue.10
, pp. 109902
-
-
Dion, M.1
Rydberg, H.2
Schröder, E.3
Langreth, D.C.4
Lundqvist, B.I.5
-
29
-
-
37649031058
-
Semiempirical approach to the energetics of interlayer binding in graphite
-
Hasegawa M and Nishidate K 2004 Semiempirical approach to the energetics of interlayer binding in graphite Phys. Rev. B 70 205431
-
(2004)
Phys. Rev.
, vol.70
, Issue.20
, pp. 205431
-
-
Hasegawa, M.1
Nishidate, K.2
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