-
2
-
-
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, 37-46
-
(2009)
Nat. Chem.
, vol.1
, pp. 37-46
-
-
Nørskov, J.K.1
Bligaard, T.2
Rossmeisl, J.3
Christensen, C.H.4
-
3
-
-
4143079428
-
Why Gold Is the Noblest of All the Metals
-
Hammer, B.; Nørskov, J. K. Why Gold Is the Noblest of All the Metals Science 1995, 376, 238-240
-
(1995)
Science
, vol.376
, pp. 238-240
-
-
Hammer, B.1
Nørskov, J.K.2
-
4
-
-
79551619814
-
Density Functional Theory in Surface Chemistry and Catalysis
-
Nørskov, J. K.; Abild-Pedersen, F.; Studt, F.; Bligaard, T. Density Functional Theory in Surface Chemistry and Catalysis Proc. Natl. Acad. Sci. U. S. A. 2011, 108, 937-943
-
(2011)
Proc. Natl. Acad. Sci. U. S. A.
, vol.108
, pp. 937-943
-
-
Nørskov, J.K.1
Abild-Pedersen, F.2
Studt, F.3
Bligaard, T.4
-
5
-
-
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
-
(2000)
Adv. Catal.
, vol.45
, pp. 71-129
-
-
Hammer, B.1
Nørskov, J.K.2
-
6
-
-
52649157738
-
The Nature of the Active Site in Heterogeneous Metal Catalysis
-
Nørskov, J. K.; Bligaard, T.; Hvolbæk, B.; Abild-Pedersen, F.; Chorkendorff, I.; Christensen, C. H. The Nature of the Active Site in Heterogeneous Metal Catalysis Chem. Soc. Rev. 2008, 37, 2163-2171
-
(2008)
Chem. Soc. Rev.
, vol.37
, pp. 2163-2171
-
-
Nørskov, J.K.1
Bligaard, T.2
Hvolbæk, B.3
Abild-Pedersen, F.4
Chorkendorff, I.5
Christensen, C.H.6
-
7
-
-
84863282431
-
2 Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis
-
2 Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis J. Phys. Chem. C 2011, 116, 5681-5688
-
(2011)
J. Phys. Chem. C
, vol.116
, pp. 5681-5688
-
-
Liu, C.1
Cundari, T.R.2
Wilson, A.K.3
-
9
-
-
79960692770
-
x
-
x Nat. Chem. 2011, 3, 634-641
-
(2011)
Nat. Chem.
, vol.3
, pp. 634-641
-
-
Qiao, B.1
Wang, A.2
Yang, X.3
Allard, L.F.4
Jiang, Z.5
Cui, Y.6
Liu, J.7
Li, J.8
Zhang, T.9
-
10
-
-
77649318240
-
4 with High Catalytic Activities for Oxidation of Trace Ethylene
-
4 with High Catalytic Activities for Oxidation of Trace Ethylene J. Am. Chem. Soc. 2010, 132, 2608-2613
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 2608-2613
-
-
Ma, C.Y.1
Mu, Z.2
Li, J.J.3
Jin, Y.G.4
Cheng, J.5
Lu, G.Q.6
Hao, Z.P.7
Qiao, S.Z.8
-
11
-
-
0042242562
-
Active Nonmetallic Au and Pt Species on Ceria-Based Water-Gas Shift Catalysts
-
Fu, Q.; Saltsburg, H.; Flytzani-Stephanopoulos, M. Active Nonmetallic Au and Pt Species on Ceria-Based Water-Gas Shift Catalysts Science 2003, 301, 935-938
-
(2003)
Science
, vol.301
, pp. 935-938
-
-
Fu, Q.1
Saltsburg, H.2
Flytzani-Stephanopoulos, M.3
-
12
-
-
0008109843
-
Strong Metal-Support Interactions
-
Tauster, S. J. Strong Metal-Support Interactions Acc. Chem. Res. 1987, 20, 389-394
-
(1987)
Acc. Chem. Res.
, vol.20
, pp. 389-394
-
-
Tauster, S.J.1
-
13
-
-
0347945762
-
Metal-Support Interaction: Group VIII Metals and Reducible Oxides
-
Haller, G. L.; Resasco, D. E. Metal-Support Interaction: Group VIII Metals and Reducible Oxides Adv. Catal. 1989, 36, 173-235
-
(1989)
Adv. Catal.
, vol.36
, pp. 173-235
-
-
Haller, G.L.1
Resasco, D.E.2
-
14
-
-
5044220961
-
The Structure of Catalytically Active Gold on Titania
-
Chen, M. S.; Goodman, D. W. The Structure of Catalytically Active Gold on Titania Science 2004, 306, 252-255
-
(2004)
Science
, vol.306
, pp. 252-255
-
-
Chen, M.S.1
Goodman, D.W.2
-
15
-
-
35348933734
-
Interaction of Nanostructured Metal Overlayers with Oxide Surface
-
Fu, Q.; Wagner, T. Interaction of Nanostructured Metal Overlayers with Oxide Surface Surf. Sci. Rep. 2007, 62, 431-498
-
(2007)
Surf. Sci. Rep.
, vol.62
, pp. 431-498
-
-
Fu, Q.1
Wagner, T.2
-
17
-
-
11544320930
-
Effect of Strain on the Reactivity of Metal Surfaces
-
Mavrikakis, M.; Hammer, B.; Nørskov, J. K. Effect of Strain on the Reactivity of Metal Surfaces Phys. Rev. Lett. 1998, 81, 2819-2822
-
(1998)
Phys. Rev. Lett.
, vol.81
, pp. 2819-2822
-
-
Mavrikakis, M.1
Hammer, B.2
Nørskov, J.K.3
-
18
-
-
78650830129
-
-
University of Torino, Torino
-
Dovesi, R.; Saunders, V. R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N. M.; Bush, I. J.; D'Arco, Ph.; Llunell, M. CRYSTAL09, User's Manual, University of Torino, Torino, 2009.
-
(2009)
CRYSTAL09, User's Manual
-
-
Dovesi, R.1
Saunders, V.R.2
Roetti, C.3
Orlando, R.4
Zicovich-Wilson, C.M.5
Pascale, F.6
Civalleri, B.7
Doll, K.8
Harrison, N.M.9
Bush, I.J.10
D'Arco, Ph.11
Llunell, M.12
-
19
-
-
0000189414
-
Hartree-Fock Study of Phase Changes in ZnO at High Pressure
-
Jaffe, J. E.; Hess, A. C. Hartree-Fock Study of Phase Changes in ZnO at High Pressure Phys. Rev. B 1993, 48, 7903-7909
-
(1993)
Phys. Rev. B
, vol.48
, pp. 7903-7909
-
-
Jaffe, J.E.1
Hess, A.C.2
-
20
-
-
25544471461
-
An Ab Initio Hartree-Fock Study of Silver Chloride
-
Aprà, E.; Stefanovich, E.; Dovesi, R.; Roetti, C. An Ab Initio Hartree-Fock Study of Silver Chloride Chem. Phys. Lett. 1991, 186, 329-335
-
(1991)
Chem. Phys. Lett.
, vol.186
, pp. 329-335
-
-
Aprà, E.1
Stefanovich, E.2
Dovesi, R.3
Roetti, C.4
-
22
-
-
0001340639
-
Crystal-Field Effects on the Topological Properties of the Electron-Density in Molecular-Crystals - The Case of Urea
-
Gatti, C.; Saunders, V. R.; Roetti, C. Crystal-Field Effects on the Topological Properties of the Electron-Density in Molecular-Crystals-the Case of Urea J. Chem. Phys. 1994, 101, 10686-10696
-
(1994)
J. Chem. Phys.
, vol.101
, pp. 10686-10696
-
-
Gatti, C.1
Saunders, V.R.2
Roetti, C.3
-
23
-
-
0000636090
-
Hartree-Fock Study of Lithium Hydride with the Use of a Polarizable Basis Set
-
Dovesi, R.; Ermondi, E.; Ferrero, E.; Pisani, C.; Roetti, C. Hartree-Fock Study of Lithium Hydride with the Use of a Polarizable Basis Set Phys. Rev. B 1983, 29, 3591-3600
-
(1983)
Phys. Rev. B
, vol.29
, pp. 3591-3600
-
-
Dovesi, R.1
Ermondi, E.2
Ferrero, E.3
Pisani, C.4
Roetti, C.5
-
24
-
-
4243943295
-
Generalized Gradient Approximation Made Simple
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
26
-
-
10644267583
-
Asymmetric Silver to Oxide Adhesion in Multilayers Deposited on Glass by Sputtering
-
Barthel, E.; Kerjan, O.; Nael, P.; Nadaud, N. Asymmetric Silver to Oxide Adhesion in Multilayers Deposited on Glass by Sputtering Thin Solid Films 2005, 473, 272-277
-
(2005)
Thin Solid Films
, vol.473
, pp. 272-277
-
-
Barthel, E.1
Kerjan, O.2
Nael, P.3
Nadaud, N.4
-
27
-
-
33645133252
-
Activation of a Cu/ZnO Catalyst for Methanol Synthesis
-
Andreasen, J. W.; Rasmussen, F. B.; Helveg, S.; Molenbroek, A.; Stahl, K.; Nielsen, M. M.; Feidenhanśl, R. Activation of a Cu/ZnO Catalyst for Methanol Synthesis J. Appl. Crystallogr. 2006, 39, 209-221
-
(2006)
J. Appl. Crystallogr.
, vol.39
, pp. 209-221
-
-
Andreasen, J.W.1
Rasmussen, F.B.2
Helveg, S.3
Molenbroek, A.4
Stahl, K.5
Nielsen, M.M.6
Feidenhanśl, R.7
-
28
-
-
79952302588
-
Structural, Electronic, and Optical Properties of Ag-Doped ZnO Nanowires: First Principles Study
-
Li, Y.; Zhao, X.; Fan, W. Structural, Electronic, and Optical Properties of Ag-Doped ZnO Nanowires: First Principles Study J. Phys. Chem. C 2011, 115, 3552-3557
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 3552-3557
-
-
Li, Y.1
Zhao, X.2
Fan, W.3
-
29
-
-
84863398705
-
Mechanism of Ag Doping in ZnO Nanowires by Electrodeposition: Experimental and Theoretical Insights
-
Thomas, M. A.; Sun, W. W.; Cui, J. B. Mechanism of Ag Doping in ZnO Nanowires by Electrodeposition: Experimental and Theoretical Insights J. Phys. Chem. C 2012, 116, 6383-6391
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 6383-6391
-
-
Thomas, M.A.1
Sun, W.W.2
Cui, J.B.3
-
30
-
-
84866627428
-
Activity and Synergy Effects on a Cu/ZnO(000 1) Surface Studied Using First-Principle Thermodynamics
-
Xiao, J.; Frauenheim, T. Activity and Synergy Effects on a Cu/ZnO(000 1) Surface Studied Using First-Principle Thermodynamics J. Phys. Chem. Lett. 2012, 3, 2638-2642
-
(2012)
J. Phys. Chem. Lett.
, vol.3
, pp. 2638-2642
-
-
Xiao, J.1
Frauenheim, T.2
|