-
1
-
-
5244298349
-
Surface Science Studies of the Electronic and Chemical Properties of Bimetallic Systems
-
Rodriguez, J. A.; Goodman, D. W. Surface Science Studies of the Electronic and Chemical Properties of Bimetallic Systems J. Phys. Chem. 1991, 95 (11) 4196-4206 10.1021/j100164a008
-
(1991)
J. Phys. Chem.
, vol.95
, Issue.11
, pp. 4196-4206
-
-
Rodriguez, J.A.1
Goodman, D.W.2
-
2
-
-
4244204448
-
Correlation between Surface Stress and the Vibrational Shift of CO Chemisorbed on Cu Surfaces
-
Kampshoff, E.; Hahn, E.; Kern, K. Correlation between Surface Stress and the Vibrational Shift of CO Chemisorbed on Cu Surfaces Phys. Rev. Lett. 1994, 73 (5) 704-707 10.1103/PhysRevLett.73.704
-
(1994)
Phys. Rev. Lett.
, vol.73
, Issue.5
, pp. 704-707
-
-
Kampshoff, E.1
Hahn, E.2
Kern, K.3
-
3
-
-
65949117593
-
Towards the Computational Design of Solid Catalysts
-
Nørskov, J. K.; Bligaard, T.; Rossmeisl, J.; Christensen, C. H. Towards the Computational Design of Solid Catalysts Nat. Chem. 2009, 1 (1) 37-46 10.1038/nchem.121
-
(2009)
Nat. Chem.
, vol.1
, Issue.1
, pp. 37-46
-
-
Nørskov, J.K.1
Bligaard, T.2
Rossmeisl, J.3
Christensen, C.H.4
-
4
-
-
33645508964
-
Theoretical Surface Science and Catalysis - Calculations and Concepts
-
Hammer, B.; Nørskov, J. K. Theoretical Surface Science and Catalysis - Calculations and Concepts Adv. Catal. 2000, 45, 71-129 10.1016/S0360-0564(02)45013-4
-
(2000)
Adv. Catal.
, vol.45
, pp. 71-129
-
-
Hammer, B.1
Nørskov, J.K.2
-
5
-
-
4143079428
-
Why Gold Is the Noblest of All the Metals
-
Hammer, B.; Norskov, J. K. Why Gold Is the Noblest of All the Metals Nature 1995, 376 (6537) 238-240 10.1038/376238a0
-
(1995)
Nature
, vol.376
, Issue.6537
, pp. 238-240
-
-
Hammer, B.1
Norskov, J.K.2
-
6
-
-
13444307808
-
Role of Strain and Ligand Effects in the Modification of the Electronic and Chemical Properties of Bimetallic Surfaces
-
Kitchin, J.; Nørskov, J.; Barteau, M.; Chen, J. Role of Strain and Ligand Effects in the Modification of the Electronic and Chemical Properties of Bimetallic Surfaces Phys. Rev. Lett. 2004, 93 (15) 156801 10.1103/PhysRevLett.93.156801
-
(2004)
Phys. Rev. Lett.
, vol.93
, Issue.15
, pp. 156801
-
-
Kitchin, J.1
Nørskov, J.2
Barteau, M.3
Chen, J.4
-
7
-
-
11544320930
-
Effect of Strain on the Reactivity of Metal Surfaces
-
Mavrikakis, M.; Hammer, B.; Nørskov, J. Effect of Strain on the Reactivity of Metal Surfaces Phys. Rev. Lett. 1998, 81 (13) 2819-2822 10.1103/PhysRevLett.81.2819
-
(1998)
Phys. Rev. Lett.
, vol.81
, Issue.13
, pp. 2819-2822
-
-
Mavrikakis, M.1
Hammer, B.2
Nørskov, J.3
-
8
-
-
17044377152
-
Tuning Reaction Rates by Lateral Strain in a Palladium Monolayer
-
Kibler, L. A.; El-Aziz, A. M.; Hoyer, R.; Kolb, D. M. Tuning Reaction Rates by Lateral Strain in a Palladium Monolayer Angew. Chem., Int. Ed. 2005, 44 (14) 2080-2084 10.1002/anie.200462127
-
(2005)
Angew. Chem., Int. Ed.
, vol.44
, Issue.14
, pp. 2080-2084
-
-
Kibler, L.A.1
El-Aziz, A.M.2
Hoyer, R.3
Kolb, D.M.4
-
9
-
-
2942640180
-
Modification of the Surface Electronic and Chemical Properties of Pt(111) by Subsurface 3d Transition Metals
-
Kitchin, J. R.; Nørskov, J. K.; Barteau, M. A.; Chen, J. G. Modification of the Surface Electronic and Chemical Properties of Pt(111) by Subsurface 3d Transition Metals J. Chem. Phys. 2004, 120 (21) 10240-10246 10.1063/1.1737365
-
(2004)
J. Chem. Phys.
, vol.120
, Issue.21
, pp. 10240-10246
-
-
Kitchin, J.R.1
Nørskov, J.K.2
Barteau, M.A.3
Chen, J.G.4
-
11
-
-
79953211585
-
Epitaxial Growth of Ultrathin Palladium Films on Re{0001}
-
Etman, H. A.; Zheleva, Z. V.; Held, G.; Bennett, R. A. Epitaxial Growth of Ultrathin Palladium Films on Re{0001} J. Phys. Chem. C 2011, 115 (10) 4191-4199 10.1021/jp112136f
-
(2011)
J. Phys. Chem. C
, vol.115
, Issue.10
, pp. 4191-4199
-
-
Etman, H.A.1
Zheleva, Z.V.2
Held, G.3
Bennett, R.A.4
-
12
-
-
20044369058
-
Electronic Structure of Pd Thin Films on Re(0001) Studied by High-Resolution Core-Level and Valence-Band Photoemission
-
Mun, B.; Lee, C.; Stamenkovic, V.; Markovic, N.; Ross, P. Electronic Structure of Pd Thin Films on Re(0001) Studied by High-Resolution Core-Level and Valence-Band Photoemission Phys. Rev. B: Condens. Matter Mater. Phys. 2005, 71 (11) 115420 10.1103/PhysRevB.71.115420
-
(2005)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.71
, Issue.11
, pp. 115420
-
-
Mun, B.1
Lee, C.2
Stamenkovic, V.3
Markovic, N.4
Ross, P.5
-
13
-
-
0001488327
-
Bonding Mechanism at Bimetallic Interfaces: Pd Overlayer on Various Substrates
-
Wu, R.; Freeman, A. Bonding Mechanism at Bimetallic Interfaces: Pd Overlayer on Various Substrates Phys. Rev. B: Condens. Matter Mater. Phys. 1995, 52 (16) 12419-12425 10.1103/PhysRevB.52.12419
-
(1995)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.52
, Issue.16
, pp. 12419-12425
-
-
Wu, R.1
Freeman, A.2
-
14
-
-
0030190741
-
Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set
-
Kresse, G.; Furthmüller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6 (1) 15-50 10.1016/0927-0256(96)00008-0
-
(1996)
Comput. Mater. Sci.
, vol.6
, Issue.1
, pp. 15-50
-
-
Kresse, G.1
Furthmüller, J.2
-
15
-
-
2442537377
-
Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set
-
Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54 (16) 11169-11186 10.1103/PhysRevB.54.11169
-
(1996)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.54
, Issue.16
, pp. 11169-11186
-
-
Kresse, G.1
Furthmüller, J.2
-
16
-
-
4243943295
-
Generalized Gradient Approximation Made Simple
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77 (18) 3865-3868 10.1103/PhysRevLett.77.3865
-
(1996)
Phys. Rev. Lett.
, vol.77
, Issue.18
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
17
-
-
25744460922
-
Projector Augmented-Wave Method
-
Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 50 (24) 17953-17979 10.1103/PhysRevB.50.17953
-
(1994)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.50
, Issue.24
, pp. 17953-17979
-
-
Blöchl, P.E.1
-
18
-
-
0011236321
-
From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method
-
Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59 (3) 1758-1775 10.1103/PhysRevB.59.1758
-
(1999)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.59
, Issue.3
, pp. 1758-1775
-
-
Kresse, G.1
Joubert, D.2
-
19
-
-
0000008249
-
Finite Basis Set Corrections to Total Energy Pseudopotential Calculations
-
Francis, G. P.; Payne, M. C. Finite Basis Set Corrections to Total Energy Pseudopotential Calculations J. Phys.: Condens. Matter 1990, 2 (19) 4395-4404 10.1088/0953-8984/2/19/007
-
(1990)
J. Phys.: Condens. Matter
, vol.2
, Issue.19
, pp. 4395-4404
-
-
Francis, G.P.1
Payne, M.C.2
-
20
-
-
84899570468
-
DSSC Anchoring Groups: A Surface Dependent Decision
-
O'Rourke, C.; Bowler, D. R. DSSC Anchoring Groups: A Surface Dependent Decision J. Phys.: Condens. Matter 2014, 26 (19) 195302 10.1088/0953-8984/26/19/195302
-
(2014)
J. Phys.: Condens. Matter
, vol.26
, Issue.19
, pp. 195302
-
-
O'Rourke, C.1
Bowler, D.R.2
-
21
-
-
84908406139
-
Adsorption of Organic Molecules at the TiO2(110) Surface: The Effect of van der Waals Interactions
-
Tillotson, M. J.; Brett, P.; Bennett, R. A.; Grau-Crespo, R. Adsorption of Organic Molecules at the TiO2(110) Surface: The Effect of van Der Waals Interactions Surf. Sci. 2015, 632, 142-153 10.1016/j.susc.2014.09.017
-
(2015)
Surf. Sci.
, vol.632
, pp. 142-153
-
-
Tillotson, M.J.1
Brett, P.2
Bennett, R.A.3
Grau-Crespo, R.4
-
22
-
-
0001671054
-
Periodic Boundary Conditions in Ab Initio Calculations
-
Makov, G.; Payne, M. Periodic Boundary Conditions in Ab Initio Calculations Phys. Rev. B: Condens. Matter Mater. Phys. 1995, 51 (7) 4014-4022 10.1103/PhysRevB.51.4014
-
(1995)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.51
, Issue.7
, pp. 4014-4022
-
-
Makov, G.1
Payne, M.2
-
23
-
-
1842816907
-
Special Points for Brillouin-Zone Integrations
-
Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13 (12) 5188-5192 10.1103/PhysRevB.13.5188
-
(1976)
Phys. Rev. B
, vol.13
, Issue.12
, pp. 5188-5192
-
-
Monkhorst, H.J.1
Pack, J.D.2
-
24
-
-
0004033098
-
-
2 nd ed. Interscience Publishers: New York
-
Wyckoff, R. W. G. Crystal Structures, 2 nd ed.; Interscience Publishers: New York, 1963; Vol. 1.
-
(1963)
Crystal Structures
, vol.1
-
-
Wyckoff, R.W.G.1
-
25
-
-
61549134825
-
Calculation of the Lattice Constant of Solids with Semilocal Functionals
-
Haas, P.; Tran, F.; Blaha, P. Calculation of the Lattice Constant of Solids with Semilocal Functionals Phys. Rev. B: Condens. Matter Mater. Phys. 2009, 79 (8) 085104 10.1103/PhysRevB.79.085104
-
(2009)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.79
, Issue.8
, pp. 085104
-
-
Haas, P.1
Tran, F.2
Blaha, P.3
-
27
-
-
33745753520
-
A Fast and Robust Algorithm for Bader Decomposition of Charge Density
-
Henkelman, G.; Arnaldsson, A.; Jónsson, H. A Fast and Robust Algorithm for Bader Decomposition of Charge Density Comput. Mater. Sci. 2006, 36 (3) 354-360 10.1016/j.commatsci.2005.04.010
-
(2006)
Comput. Mater. Sci.
, vol.36
, Issue.3
, pp. 354-360
-
-
Henkelman, G.1
Arnaldsson, A.2
Jónsson, H.3
-
28
-
-
33947658923
-
Improved Grid-Based Algorithm for Bader Charge Allocation
-
Sanville, E.; Kenny, S. D.; Smith, R.; Henkelman, G. Improved Grid-Based Algorithm for Bader Charge Allocation J. Comput. Chem. 2007, 28 (5) 899-908 10.1002/jcc.20575
-
(2007)
J. Comput. Chem.
, vol.28
, Issue.5
, pp. 899-908
-
-
Sanville, E.1
Kenny, S.D.2
Smith, R.3
Henkelman, G.4
-
29
-
-
65449183764
-
A Grid-Based Bader Analysis Algorithm without Lattice Bias
-
Tang, W.; Sanville, E.; Henkelman, G. A Grid-Based Bader Analysis Algorithm without Lattice Bias J. Phys.: Condens. Matter 2009, 21 (8) 084204 10.1088/0953-8984/21/8/084204
-
(2009)
J. Phys.: Condens. Matter
, vol.21
, Issue.8
, pp. 084204
-
-
Tang, W.1
Sanville, E.2
Henkelman, G.3
-
30
-
-
0037438550
-
Density-Functional Theory Applied to Rh(111) and CO/Rh(111) Systems: Geometries, Energies, and Chemical Shifts
-
Birgersson, M.; Almbladh, C.-O.; Borg, M.; Andersen, J. Density-Functional Theory Applied to Rh(111) and CO/Rh(111) Systems: Geometries, Energies, and Chemical Shifts Phys. Rev. B: Condens. Matter Mater. Phys. 2003, 67 (4) 045402 10.1103/PhysRevB.67.045402
-
(2003)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.67
, Issue.4
, pp. 045402
-
-
Birgersson, M.1
Almbladh, C.-O.2
Borg, M.3
Andersen, J.4
-
32
-
-
84930670537
-
Prediction of Core Level Binding Energies in Density Functional Theory: Rigorous Definition of Initial and Final State Contributions and Implications on the Physical Meaning of Kohn-Sham Energies
-
Pueyo Bellafont, N.; Bagus, P. S.; Illas, F. Prediction of Core Level Binding Energies in Density Functional Theory: Rigorous Definition of Initial and Final State Contributions and Implications on the Physical Meaning of Kohn-Sham Energies J. Chem. Phys. 2015, 142 (21) 214102 10.1063/1.4921823
-
(2015)
J. Chem. Phys.
, vol.142
, Issue.21
, pp. 214102
-
-
Pueyo Bellafont, N.1
Bagus, P.S.2
Illas, F.3
-
34
-
-
33751238479
-
Core-Level Shifts in Bulk Alloys and Surface Adlayers
-
Weinert, M.; Watson, R. E. Core-Level Shifts in Bulk Alloys and Surface Adlayers Phys. Rev. B: Condens. Matter Mater. Phys. 1995, 51 (23) 17168-17180 10.1103/PhysRevB.51.17168
-
(1995)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.51
, Issue.23
, pp. 17168-17180
-
-
Weinert, M.1
Watson, R.E.2
-
35
-
-
0001154206
-
Adlayer Core-Level Shifts of Admetal Monolayers on Transition Metal Substrates and Their Relation to the Surface Chemical Reactivity
-
Hennig, D.; Ganduglia-Pirovano, M. V.; Scheffler, M. Adlayer Core-Level Shifts of Admetal Monolayers on Transition Metal Substrates and Their Relation to the Surface Chemical Reactivity Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 53 (15) 10344 10.1103/PhysRevB.53.10344
-
(1996)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.53
, Issue.15
, pp. 10344
-
-
Hennig, D.1
Ganduglia-Pirovano, M.V.2
Scheffler, M.3
-
36
-
-
0000019342
-
Potential, Core-Level and D Band Shifts at Transition Metal Surfaces
-
Ganduglia-Pirovano, M. V.; Natoli, V.; Cohen, M. H.; Kudrnovsky, J.; Turek, I. Potential, Core-Level and D Band Shifts at Transition Metal Surfaces Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54 (12) 8892 10.1103/PhysRevB.54.8892
-
(1996)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.54
, Issue.12
, pp. 8892
-
-
Ganduglia-Pirovano, M.V.1
Natoli, V.2
Cohen, M.H.3
Kudrnovsky, J.4
Turek, I.5
-
37
-
-
75149189556
-
Determining the Chemical Reactivity Trends of Pd/Ru(0001) Pseudomorphic Overlayers: Core-Level Shift Measurements and DFT Calculations
-
Golfetto, E.; Baraldi, A.; Pozzo, M.; Alfè, D.; Sala, A.; Lacovig, P.; Vesselli, E.; Lizzit, S.; Comelli, G.; Rosei, R. Determining the Chemical Reactivity Trends of Pd/Ru(0001) Pseudomorphic Overlayers: Core-Level Shift Measurements and DFT Calculations J. Phys. Chem. C 2010, 114 (1) 436-441 10.1021/jp908568v
-
(2010)
J. Phys. Chem. C
, vol.114
, Issue.1
, pp. 436-441
-
-
Golfetto, E.1
Baraldi, A.2
Pozzo, M.3
Alfè, D.4
Sala, A.5
Lacovig, P.6
Vesselli, E.7
Lizzit, S.8
Comelli, G.9
Rosei, R.10
|