-
3
-
-
79952683793
-
z as a Catalyst Support for Fuel Cells
-
z as a Catalyst Support for Fuel Cells, ECS Transactions, 19 (27), p.117-125 (2009).
-
(2009)
ECS Transactions
, vol.19
, Issue.27
, pp. 117-125
-
-
Konopka, D.1
Pylypenko, S.2
Ward, T.L.3
Atanassov, P.4
-
4
-
-
10644250257
-
Inhomogeneous Electron Gas
-
Hohenberg, P., Kohn, W., Inhomogeneous Electron Gas, Physical Review B, 136 (3B), p.B864-B871 (1964).
-
(1964)
Physical Review B
, vol.136
, Issue.3 B
-
-
Hohenberg, P.1
Kohn, W.2
-
5
-
-
0030190741
-
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
-
Kresse, G., Furthmuller, J., Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Computational Materials Science, 6 (1), p.15-50 (1996).
-
(1996)
Computational Materials Science
, vol.6
, Issue.1
, pp. 15-50
-
-
Kresse, G.1
Furthmuller, J.2
-
6
-
-
35949007146
-
Ab-Initio Molecular-Dynamics for Open-Shell Transition-Metals
-
Kresse, G., Hafner, J., Ab-Initio Molecular-Dynamics for Open-Shell Transition-Metals, Physical Review B, 48 (17), p.13115-13118 (1993).
-
(1993)
Physical Review B
, vol.48
, Issue.17
, pp. 13115-13118
-
-
Kresse, G.1
Hafner, J.2
-
7
-
-
0028763270
-
Norm-Conserving and Ultrasoft Pseudopotentials for First-Row and Transition-Elements
-
Kresse, G., Hafner, J., Norm-Conserving and Ultrasoft Pseudopotentials for First-Row and Transition-Elements, Journal of Physics-Condensed Matter, 6 (40), p.8245-8257 (1994).
-
(1994)
Journal of Physics-Condensed Matter
, vol.6
, Issue.40
, pp. 8245-8257
-
-
Kresse, G.1
Hafner, J.2
-
8
-
-
2442537377
-
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
-
Kresse, G., Furthmuller, J., Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Physical Review B, 54 (16), p.11169-11186 (1996).
-
(1996)
Physical Review B
, vol.54
, Issue.16
, pp. 11169-11186
-
-
Kresse, G.1
Furthmuller, J.2
-
9
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew, J.P., Burke, K., Ernzerhof, M., Generalized gradient approximation made simple, Physical Review Letters, 77 (18), p.3865-3868 (1996).
-
(1996)
Physical Review Letters
, vol.77
, Issue.18
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
10
-
-
25744460922
-
Projector Augmented-Wave Method
-
Blochl, P.E., Projector Augmented-Wave Method, Physical Review B, 50 (24), p.17953-17979 (1994).
-
(1994)
Physical Review B
, vol.50
, Issue.24
, pp. 17953-17979
-
-
Blochl, P.E.1
-
11
-
-
0011236321
-
From ultrasoft pseudopotentials to the projector augmented-wave method
-
Kresse, G., Joubert, D., From ultrasoft pseudopotentials to the projector augmented-wave method, Physical Review B, 59 (3), p.1758-1775 (1999).
-
(1999)
Physical Review B
, vol.59
, Issue.3
, pp. 1758-1775
-
-
Kresse, G.1
Joubert, D.2
-
12
-
-
0000720337
-
High-Precision Sampling for Brillouin-Zone Integration in Metals
-
Methfessel, M., Paxton, A.T., High-Precision Sampling for Brillouin-Zone Integration in Metals, Physical Review B, 40 (6), p.3616-3621 (1989).
-
(1989)
Physical Review B
, vol.40
, Issue.6
, pp. 3616-3621
-
-
Methfessel, M.1
Paxton, A.T.2
-
14
-
-
0001671054
-
Periodic Boundary-Conditions in Ab-Initio Calculations
-
Makov, G., Payne, M.C., Periodic Boundary-Conditions in Ab-Initio Calculations, Physical Review B, 51 (7), p.4014-4022 (1995).
-
(1995)
Physical Review B
, vol.51
, Issue.7
, pp. 4014-4022
-
-
Makov, G.1
Payne, M.C.2
-
15
-
-
33748606013
-
Adsorbate-Substrate and Adsorbate-Adsorbate Interactions of Na and K Adlayers on Al(111)
-
Neugebauer, J., Scheffler, M., Adsorbate-Substrate and Adsorbate-Adsorbate Interactions of Na and K Adlayers on Al(111), Physical Review B, 46 (24), p.16067-16080 (1992).
-
(1992)
Physical Review B
, vol.46
, Issue.24
, pp. 16067-16080
-
-
Neugebauer, J.1
Scheffler, M.2
-
16
-
-
4644301517
-
Significance of single-electron energies for the description of CO on Pt. 111
-
Kresse, G., Sautet, P., Significance of single-electron energies for the description of CO on Pt. 111. Physical Review B, 68 (7), 073401 (2003).
-
(2003)
Physical Review B
, vol.68
, Issue.7
, pp. 073401
-
-
Kresse, G.1
Sautet, P.2
-
17
-
-
42749102567
-
First-principles extrapolation method for accurate CO adsorption energies on metal surfaces
-
Mason, S.E., Grinberg, I., Rappe, A.M., First-principles extrapolation method for accurate CO adsorption energies on metal surfaces, Physical Review B, 69 (16), 161401 (2004).
-
(2004)
Physical Review B
, vol.69
, Issue.16
, pp. 161401
-
-
Mason, S.E.1
Grinberg, I.2
Rappe, A.M.3
-
18
-
-
33947584231
-
CO adsorption energies on metals with correction for high coordination adsorption sites - A density functional study
-
Abild-Pedersen, F., Andersson, M.P., CO adsorption energies on metals with correction for high coordination adsorption sites - A density functional study, Surface Science, 601, p.1747-1753 (2007).
-
(2007)
Surface Science
, vol.601
, pp. 1747-1753
-
-
Abild-Pedersen, F.1
Andersson, M.P.2
-
19
-
-
1242329035
-
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
-
Henkelman, G., Jónsson, H., Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points. Journal of Chemical Physics, 113 (22), p.9978-9985 (2000).
-
(2000)
Journal of Chemical Physics
, vol.113
, Issue.22
, pp. 9978-9985
-
-
Henkelman, G.1
Jónsson, H.2
-
20
-
-
85011527169
-
EELS of Niobium and Stoichiometric Niobium-Oxide Phases-Part1: Plasmon and Near-Edges Fine Structure
-
Bach, D., Schneider, R., Gerthsen, D., Verbeeck, J., Sigle, W., EELS of Niobium and Stoichiometric Niobium-Oxide Phases-Part1: Plasmon and Near-Edges Fine Structure, Microscopy and Microanalysis, 15, p.505-523 (2009).
-
(2009)
Microscopy and Microanalysis
, vol.15
, pp. 505-523
-
-
Bach, D.1
Schneider, R.2
Gerthsen, D.3
Verbeeck, J.4
Sigle, W.5
-
21
-
-
33750612205
-
A Simple Rule of Thumb for Diffusion on Transition-Metal Surfaces
-
International Edition
-
Nikelar, A.U., Greeley, J., Mavrikakis, M., A Simple Rule of Thumb for Diffusion on Transition-Metal Surfaces, Angewandte Cheie International Edition, 45, p.7046-7049 (2006).
-
(2006)
Angewandte Cheie
, vol.45
, pp. 7046-7049
-
-
Nikelar, A.U.1
Greeley, J.2
Mavrikakis, M.3
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