-
1
-
-
0001403342
-
Physics of nickel clusters. 2. Electronic structure and magnetic properties
-
Reddy, B. V.; Nayak, S. K.; Khanna, S. N.; Rao, B. K.; Jena, P. Physics of Nickel Clusters. 2. Electronic Structure and Magnetic Properties. J. Phys. Chem. A 1998, 102, 1748.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 1748
-
-
Reddy, B.V.1
Nayak, S.K.2
Khanna, S.N.3
Rao, B.K.4
Jena, P.5
-
3
-
-
30244442522
-
Magnetism in 4d-transition metal-clusters
-
Cox, A. J.; Louderback, J. G.; Aspeal, S. E.; Bloomfield, L. A. Magnetism in 4d-Transition Metal-Clusters. Phys. Rev. B 1994, 49, 12295.
-
(1994)
Phys. Rev. B
, vol.49
, pp. 12295
-
-
Cox, A.J.1
Louderback, J.G.2
Aspeal, S.E.3
Bloomfield, L.A.4
-
5
-
-
0003593463
-
Catalytic reactions of transition metal clusters and surfaces from Ab initio theory
-
Salahub, D. R., Russo, N., Eds.; Kluwer Academic: Dordrecht, The Netherlands
-
Nakatsuji, N.; Nakai, H.; Hada, M. Catalytic Reactions of Transition Metal Clusters and Surfaces from Ab Initio Theory. In Metal-Ligand Interactions: from Atoms, to Clusters, to Surfaces; Salahub, D. R., Russo, N., Eds.; Kluwer Academic: Dordrecht, The Netherlands, 1992; p 251.
-
(1992)
Metal-Ligand Interactions: From Atoms, to Clusters, to Surfaces
, pp. 251
-
-
Nakatsuji, N.1
Nakai, H.2
Hada, M.3
-
6
-
-
0002423255
-
Reactions of transition metal clusters with small molecules
-
Knickelbein, M. B. Reactions of transition metal clusters with small molecules. Annu. Rev. Phys. Chem. 1999, 115, 50.
-
(1999)
Annu. Rev. Phys. Chem.
, vol.115
, pp. 50
-
-
Knickelbein, M.B.1
-
8
-
-
0002476798
-
Cyclic voltammogram of Rh(100), Pt-deposited Rh(100) and chemically reconstructed Pt/Rh(100) surfaces
-
Tamura, H.; Sasahara, A.; Tanaka, K. I. Cyclic Voltammogram of Rh(100), Pt-Deposited Rh(100) and Chemically Reconstructed Pt/Rh(100) Surfaces. J. Electroanal. Chem. 1995, 381, 95.
-
(1995)
J. Electroanal. Chem.
, vol.381
, pp. 95
-
-
Tamura, H.1
Sasahara, A.2
Tanaka, K.I.3
-
9
-
-
0000968635
-
Many-body potential and structure for rhodium clusters
-
Chien, C. H.; Blaisten-Barojas, E. Many-Body Potential and Structure for Rhodium Clusters. J. Chem. Phys. 2000, 112, 2301.
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 2301
-
-
Chien, C.H.1
Blaisten-Barojas, E.2
-
10
-
-
0001765954
-
Magnetic and electronic properties of rhodium clusters
-
Chien, C. H.; Blaisten-Barojas, E.; Pederson, M. R. Magnetic and Electronic Properties of Rhodium Clusters. Phys. Rev. A 1998, 58, 2196.
-
(1998)
Phys. Rev. A
, vol.58
, pp. 2196
-
-
Chien, C.H.1
Blaisten-Barojas, E.2
Pederson, M.R.3
-
11
-
-
35949004979
-
The structural, electronic, and magnetic properties of small rhodium clusters
-
Jinlong, Y.; Toigo, F.; Kelin, W. The Structural, Electronic, and Magnetic Properties of Small Rhodium Clusters. Phys. Rev. B 1994, 50, 7915.
-
(1994)
Phys. Rev. B
, vol.50
, pp. 7915
-
-
Jinlong, Y.1
Toigo, F.2
Kelin, W.3
-
12
-
-
0035120846
-
n (n = 9, 13, 15, 17, 19) clusters
-
n (n = 9, 13, 15, 17, 19) clusters. Physica B 2001, 293, 260.
-
(2001)
Physica B
, vol.293
, pp. 260
-
-
Sun, H.1
Ren, Y.2
Luo, Y.H.3
Wang, G.4
-
13
-
-
0034757005
-
Density functional study of the structural, electronic, and magnetic properties of neutral and charged rhodium clusters up to tetramer
-
Lacaze-Dufour, C.; Mineva, T.; Russo, N. Density Functional Study of the Structural, Electronic, and Magnetic Properties of Neutral and Charged Rhodium Clusters up to Tetramer. Int. J. Quantum Chem. 2001, 85, 162.
-
(2001)
Int. J. Quantum Chem.
, vol.85
, pp. 162
-
-
Lacaze-Dufour, C.1
Mineva, T.2
Russo, N.3
-
14
-
-
0033717333
-
Agglomeration of supported rhodium on model catalysts
-
Kohl, A.; Labich, S.; Taglauer, E.; Knozinger, H. Agglomeration of supported rhodium on model catalysts. Surf. Sci. 2000, 454, 974.
-
(2000)
Surf. Sci.
, vol.454
, pp. 974
-
-
Kohl, A.1
Labich, S.2
Taglauer, E.3
Knozinger, H.4
-
15
-
-
0000692049
-
Ab initio calculations of hydrogen adsorption on (100) surfaces of palladium and rhodium
-
Wilke, S.; Henning, D.; Lober, R. Ab Initio Calculations of Hydrogen Adsorption on (100) Surfaces of Palladium and Rhodium. Phys. Rev. B 1994, 50, 2548.
-
(1994)
Phys. Rev. B
, vol.50
, pp. 2548
-
-
Wilke, S.1
Henning, D.2
Lober, R.3
-
16
-
-
0001491940
-
First-principles calculations of adatom binding and interaction on Rh(001)
-
Feibelman, P. J. First-Principles Calculations of Adatom Binding and Interaction on Rh(001). Phys. Rev. B 1991, 43, 9452.
-
(1991)
Phys. Rev. B
, vol.43
, pp. 9452
-
-
Feibelman, P.J.1
-
17
-
-
0037044553
-
Atomic and molecular adsorption on Rh(111)
-
Mavrikakis, M.; Rempel, J.; Greeley, J.; Hansen, L. B.; Norskov, J. K. Atomic and Molecular Adsorption on Rh(111). J. Chem. Phys. 2002, 117, 6737.
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 6737
-
-
Mavrikakis, M.1
Rempel, J.2
Greeley, J.3
Hansen, L.B.4
Norskov, J.K.5
-
18
-
-
84957283244
-
Vibrational modes of hydrogen adsorbed on Rh(100) and their relevance to desorption kinetics
-
Richter, L. J.; Ho, W. Vibrational modes of hydrogen adsorbed on Rh(100) and their relevance to desorption kinetics. J. Vac. Sci. Technol., A 1987, A5, 453.
-
(1987)
J. Vac. Sci. Technol., A
, vol.A5
, pp. 453
-
-
Richter, L.J.1
Ho, W.2
-
19
-
-
0001092782
-
Oxygen induced reconstruction of the Rh(100) surface: General tendency towards threefold oxygen adsorption site on Rh surfaces
-
Baraldi, A.; Cerdá, J.; Martín-Gago, J. A.; Comelli, G.; Lizzit, S.; Paolucci, G.; Rosei, R. Oxygen Induced Reconstruction of the Rh(100) Surface: General Tendency Towards Threefold Oxygen Adsorption Site on Rh Surfaces. Phys. Rev. Lett. 1999, 82, 4874.
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 4874
-
-
Baraldi, A.1
Cerdá, J.2
Martín-Gago, J.A.3
Comelli, G.4
Lizzit, S.5
Paolucci, G.6
Rosei, R.7
-
20
-
-
0033360257
-
The reconstruction of nickel and rhodium (001) surfaces upon carbon, nitrogen, or oxygen adsorptions
-
Alfe, D.; De Gironcoli, S.; Baroni, S. The Reconstruction of Nickel and Rhodium (001) Surfaces Upon Carbon, Nitrogen, or Oxygen Adsorptions. Surf. Sci. 1999, 437, 18.
-
(1999)
Surf. Sci.
, vol.437
, pp. 18
-
-
Alfe, D.1
De Gironcoli, S.2
Baroni, S.3
-
21
-
-
0000074726
-
Oxygen-induced surface (2 × 2)p4g reconstruction of Rh(001)
-
Shen, Y. G.; Qayyum, A.; O'Connor, D. J.; King, B. V. Oxygen-Induced Surface (2 × 2)p4g Reconstruction of Rh(001). Phys. Rev. B 1998, 58, 10025.
-
(1998)
Phys. Rev. B
, vol.58
, pp. 10025
-
-
Shen, Y.G.1
Qayyum, A.2
O'Connor, D.J.3
King, B.V.4
-
22
-
-
0034291472
-
First-principles-based Monte Carlo methodology applied to O/Rh(100)
-
Hansen, E. W.; Neurock, M. First-principles-based Monte Carlo methodology applied to O/Rh(100). Surf. Sci. 2000, 464, 91.
-
(2000)
Surf. Sci.
, vol.464
, pp. 91
-
-
Hansen, E.W.1
Neurock, M.2
-
23
-
-
0000218711
-
Structural and electronic properties of chemisorbed oxygen on Rh(111)
-
Ganduglia-Pirovano, M. V.; Scheffler, M. Structural and Electronic Properties of Chemisorbed Oxygen on Rh(111). Phys. Rev. B 1999, 59, 15533.
-
(1999)
Phys. Rev. B
, vol.59
, pp. 15533
-
-
Ganduglia-Pirovano, M.V.1
Scheffler, M.2
-
26
-
-
33745770836
-
Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
-
Hay, P. J.; Wadt, W. R. Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg. J. Chem. Phys. 1985, 82, 270.
-
(1985)
J. Chem. Phys.
, vol.82
, pp. 270
-
-
Hay, P.J.1
Wadt, W.R.2
-
27
-
-
0006073669
-
Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
-
Wadt, W. R.; Hay, P. J. Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi. J. Chem. Phys. 1985, 82, 284.
-
(1985)
J. Chem. Phys.
, vol.82
, pp. 284
-
-
Wadt, W.R.1
Hay, P.J.2
-
28
-
-
34250817103
-
A new mixing of Hartee-Fock and local density-functional theories
-
Becke, A. D. A new mixing of Hartee-Fock and local density-functional theories. J. Chem. Phys. 1993, 98, 1372.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1372
-
-
Becke, A.D.1
-
29
-
-
0001161681
-
Density functional thermochemistry II. The effect of the Perdew-Wang generalized gradient correlation correction
-
Becke, A. D. Density functional thermochemistry II. The effect of the Perdew-Wang generalized gradient correlation correction. J. Chem. Phys. 1992, 97, 9173.
-
(1992)
J. Chem. Phys.
, vol.97
, pp. 9173
-
-
Becke, A.D.1
-
30
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
Becke, A. D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98, 5648.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
31
-
-
0002851019
-
Unified theory of exchange and correlation beyond the local density approximation
-
Eschrig, H., Ed.; Akademie Verlag: Berlin
-
Perdew, J. P. Unified theory of exchange and correlation beyond the local density approximation. In Electronic Structure of Solids; Eschrig, H., Ed.; Akademie Verlag: Berlin, 1991.
-
(1991)
Electronic Structure of Solids
-
-
Perdew, J.P.1
-
32
-
-
77956708354
-
Adsorption complexes on oxides: Density functional model cluster studies
-
Seminario, J. M., Ed.; Elsevier: Amsterdam
-
Neyman, K. M.; Pacchioni, G.; Rosch, N. Adsorption complexes on oxides: density functional model cluster studies. In Recent developments and applications of modern density functional theory; Seminario, J. M., Ed.; Elsevier: Amsterdam, 1996; p 569.
-
(1996)
Recent Developments and Applications of Modern Density Functional Theory
, pp. 569
-
-
Neyman, K.M.1
Pacchioni, G.2
Rosch, N.3
-
34
-
-
0004133516
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.11; Gaussian, Inc.: Pittsburgh, PA, 1998.
-
(1998)
Gaussian 98, Revision A.11
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery Jr., J.A.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Gonzalez, C.48
Challacombe, M.49
Gill, P.M.W.50
Johnson, B.G.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
-
35
-
-
2442481958
-
Using redundant internal coordinates to optimize equilibrium geometries and transition states
-
Peng, C.; Ayala, P. Y.; Schlegel, H. B.; Frisch, M. J. Using redundant internal coordinates to optimize equilibrium geometries and transition states. J. Comput. Chem. 1996, 17, 49.
-
(1996)
J. Comput. Chem.
, vol.17
, pp. 49
-
-
Peng, C.1
Ayala, P.Y.2
Schlegel, H.B.3
Frisch, M.J.4
-
36
-
-
0003392735
-
-
Circular 467; National Bureau of Standards: Gaithersburg, MD
-
Moore, C. E. Atomic Energy Levels; Circular 467; National Bureau of Standards: Gaithersburg, MD, 1958; Vol. III.
-
(1958)
Atomic Energy Levels
, vol.3
-
-
Moore, C.E.1
-
37
-
-
0000419960
-
On the compact structure of small fcc metal clusters
-
Yang, L.; DePristo, A. E. On the compact structure of small fcc metal clusters. J. Catal. 1994, 149, 223.
-
(1994)
J. Catal.
, vol.149
, pp. 223
-
-
Yang, L.1
DePristo, A.E.2
-
39
-
-
0031559114
-
Spectroscopy of mass-selected rhodium dimers in argon matrices
-
Wang, H.; Haouari, H.; Craig, R.; Liu, Y.; Lombardi, J. R.; Lindsay, D. M. Spectroscopy of Mass-Selected Rhodium Dimers in Argon Matrices. J. Chem. Phys. 1997, 106, 2101.
-
(1997)
J. Chem. Phys.
, vol.106
, pp. 2101
-
-
Wang, H.1
Haouari, H.2
Craig, R.3
Liu, Y.4
Lombardi, J.R.5
Lindsay, D.M.6
-
42
-
-
0035590136
-
Harmonic frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set
-
Halls, M. D.; Velkovski, J.; Schlegel, H. B. Harmonic Frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set. Theor. Chem. Acc. 2001, 105, 413.
-
(2001)
Theor. Chem. Acc.
, vol.105
, pp. 413
-
-
Halls, M.D.1
Velkovski, J.2
Schlegel, H.B.3
-
44
-
-
0001597731
-
Relationship between magnetism, topology, and reactivity of Rh clusters
-
Nayak, S. K.; Weber, S. E.; Jena, P.; Wildberger, K.; Zeller, R.; Dederichs, P. H.; Stepanyuk, V. S.; Hergert, W. Relationship between magnetism, topology, and reactivity of Rh clusters. Phys. Rev. B 1997, 56, 8849.
-
(1997)
Phys. Rev. B
, vol.56
, pp. 8849
-
-
Nayak, S.K.1
Weber, S.E.2
Jena, P.3
Wildberger, K.4
Zeller, R.5
Dederichs, P.H.6
Stepanyuk, V.S.7
Hergert, W.8
-
45
-
-
0035909709
-
Computational studies of the interactions of oxygen with platinum clusters
-
Li, T.; Balbuena, P. B. Computational studies of the interactions of oxygen with platinum clusters. J. Phys. Chem. B 2001, 105, 9943.
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 9943
-
-
Li, T.1
Balbuena, P.B.2
-
46
-
-
0038572592
-
Oxidation of supported rhodium clusters by support hydroxy groups
-
Vayssilov, G. N.; Gates, B. C.; Rotsch, N. Oxidation of supported rhodium clusters by support hydroxy groups. Angew. Chem., Int. Ed. 2003, 42, 1391.
-
(2003)
Angew. Chem., Int. Ed.
, vol.42
, pp. 1391
-
-
Vayssilov, G.N.1
Gates, B.C.2
Rotsch, N.3
-
48
-
-
0000506485
-
Nucleation and growth of Pd clusters in mordenite
-
Reifsnyder, S. N.; Otten, M. M.; Lamb, H. H. Nucleation and Growth of Pd Clusters in Mordenite. Catal. Today 1998, 39, 317.
-
(1998)
Catal. Today
, vol.39
, pp. 317
-
-
Reifsnyder, S.N.1
Otten, M.M.2
Lamb, H.H.3
-
49
-
-
0031553349
-
Hexarhodium clusters in NaY zeolite: Characterization by infrared and extended X-ray absorption fine structure spectrocopies
-
Weber, W. A.; Gates, B. C. Hexarhodium clusters in NaY zeolite: Characterization by infrared and extended X-ray absorption fine structure spectrocopies. J. Phys. Chem. B 1997, 101, 10423.
-
(1997)
J. Phys. Chem. B
, vol.101
, pp. 10423
-
-
Weber, W.A.1
Gates, B.C.2
-
50
-
-
0001649233
-
Density functional theory study of copper clusters
-
Balbuena, P. B.; Derosa, P. A.; Seminario, J. M. Density functional theory study of copper clusters. J. Phys. Chem. B 1999, 103, 2830.
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 2830
-
-
Balbuena, P.B.1
Derosa, P.A.2
Seminario, J.M.3
-
51
-
-
0035940283
-
Properties of small bimetallic Ni-Cu clusters
-
Derosa, P. A.; Seminario, J. M.; Balbuena, P. B. Properties of Small Bimetallic Ni-Cu Clusters. J. Phys. Chem. A 2001, 105, 7917.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 7917
-
-
Derosa, P.A.1
Seminario, J.M.2
Balbuena, P.B.3
-
52
-
-
11644266970
-
Electronic poputaion analysis on LCAO-MO molecular wave functions. I
-
Mulliken, R. S. Electronic poputaion analysis on LCAO-MO molecular wave functions. I, J. Chem. Phys. 1955, 23, 1833.
-
(1955)
J. Chem. Phys.
, vol.23
, pp. 1833
-
-
Mulliken, R.S.1
-
53
-
-
36849130718
-
Electronic population analysis on LCAO-MO molecular wave functions. II. Overlap populations, bond orders, and covalent bond energies
-
Mulliken, R. S. Electronic population analysis on LCAO-MO molecular wave functions. II. Overlap populations, bond orders, and covalent bond energies. J. Chem. Phys. 1955, 23, 1841.
-
(1955)
J. Chem. Phys.
, vol.23
, pp. 1841
-
-
Mulliken, R.S.1
-
54
-
-
36849131261
-
Electronic population analysis on LCAO-MO molecular wave functions. III Effects of hybridization on overlap and gross AO populations
-
Mulliken, R. S. Electronic population analysis on LCAO-MO molecular wave functions. III Effects of hybridization on overlap and gross AO populations. J. Chem. Phys. 1955, 23, 2338.
-
(1955)
J. Chem. Phys.
, vol.23
, pp. 2338
-
-
Mulliken, R.S.1
|