-
1
-
-
0001502219
-
Surface Chemistry and Spectroscopy of Chromium in Inorganic Oxides
-
Weckhuysen, B. M.; Wachs, I. E.; Schoonheydt, R. A. Surface Chemistry and Spectroscopy of Chromium in Inorganic Oxides Chem. Rev. 1996, 96, 3327-3349
-
(1996)
Chem. Rev.
, vol.96
, pp. 3327-3349
-
-
Weckhuysen, B.M.1
Wachs, I.E.2
Schoonheydt, R.A.3
-
2
-
-
0000288157
-
Olefin Polymerization over Supported Chromium Oxide Catalysts
-
Weckhuysen, B. M.; Schoonheydt, R. A. Olefin Polymerization over Supported Chromium Oxide Catalysts Catal. Today 1999, 51, 215-221
-
(1999)
Catal. Today
, vol.51
, pp. 215-221
-
-
Weckhuysen, B.M.1
Schoonheydt, R.A.2
-
3
-
-
13644250752
-
In Situ, Cr K-edge XAS Study on the Phillips Catalyst: Activation and Ethylene Polymerization
-
Groppo, E.; Prestipino, C.; Cesano, F.; Bonino, F.; Bordiga, S.; Lamberti, C.; Thüne, P. C.; Niemantsverdriet, J. W.; Zecchina, A. In Situ, Cr K-edge XAS Study on the Phillips Catalyst: Activation and Ethylene Polymerization J. Catal. 2005, 230, 98-108
-
(2005)
J. Catal.
, vol.230
, pp. 98-108
-
-
Groppo, E.1
Prestipino, C.2
Cesano, F.3
Bonino, F.4
Bordiga, S.5
Lamberti, C.6
Thüne, P.C.7
Niemantsverdriet, J.W.8
Zecchina, A.9
-
5
-
-
65949084854
-
Anatomy of Catalytic Centers in Phillips Ethylene Polymerization Catalyst
-
Zecchina, A.; Groppo, E.; Damin, A.; Prestipino, C. Anatomy of Catalytic Centers in Phillips Ethylene Polymerization Catalyst Top. Organomet. Chem 2005, 16, 1-35
-
(2005)
Top. Organomet. Chem
, vol.16
, pp. 1-35
-
-
Zecchina, A.1
Groppo, E.2
Damin, A.3
Prestipino, C.4
-
6
-
-
33748562518
-
DRIFTS and DRS Studies of Phillips Ethylene Polymerization Catalysts
-
Panchenko, V. N.; Zakharov, V. A.; Paukshtis, E. A. DRIFTS and DRS Studies of Phillips Ethylene Polymerization Catalysts Appl. Catal., A 2006, 313, 130-136
-
(2006)
Appl. Catal., A
, vol.313
, pp. 130-136
-
-
Panchenko, V.N.1
Zakharov, V.A.2
Paukshtis, E.A.3
-
9
-
-
0141446122
-
Characterization of Chromium Species in Catalysts for Dehydrogenation and Polymerization
-
Gaspar, A. B.; Brito, J. L. F.; Dieguez, L. C. Characterization of Chromium Species in Catalysts for Dehydrogenation and Polymerization J. Mol. Catal. A 2003, 203, 251-266
-
(2003)
J. Mol. Catal. A
, vol.203
, pp. 251-266
-
-
Gaspar, A.B.1
Brito, J.L.F.2
Dieguez, L.C.3
-
12
-
-
0000866032
-
Selective Oxidation of 1-Butene over Silica-Supported Cr(VI), Mo(VI), and W(VI) Oxides
-
Ramani, N. C.; Sullivan, D. L.; Ekerdt, J. G.; Jehng, J.-M.; Wachs, I. E. Selective Oxidation of 1-Butene over Silica-Supported Cr(VI), Mo(VI), and W(VI) Oxides J. Catal. 1998, 176, 143-154
-
(1998)
J. Catal.
, vol.176
, pp. 143-154
-
-
Ramani, N.C.1
Sullivan, D.L.2
Ekerdt, J.G.3
Jehng, J.-M.4
Wachs, I.E.5
-
13
-
-
0037175080
-
Oxidative Dehydrogenation of Propane over Supported Chromia Catalysts: Influence of Oxide Supports and Chromia Loading
-
Cherian, M.; Rao, M. S.; Hirt, A. M.; Wachs, I. E.; Deo, G. Oxidative Dehydrogenation of Propane over Supported Chromia Catalysts: Influence of Oxide Supports and Chromia Loading J. Catal. 2002, 211, 482-495
-
(2002)
J. Catal.
, vol.211
, pp. 482-495
-
-
Cherian, M.1
Rao, M.S.2
Hirt, A.M.3
Wachs, I.E.4
Deo, G.5
-
14
-
-
0034719651
-
Dehydrogenation of Ethane with Carbon Dioxide over Supported Chromium Oxide Catalysts
-
Wang, S.; Murata, K.; Hayakawa, T.; Hamakawa, S.; Suzuki, K. Dehydrogenation of Ethane with Carbon Dioxide over Supported Chromium Oxide Catalysts Appl. Catal., A 2000, 196, 1-8
-
(2000)
Appl. Catal., A
, vol.196
, pp. 1-8
-
-
Wang, S.1
Murata, K.2
Hayakawa, T.3
Hamakawa, S.4
Suzuki, K.5
-
15
-
-
48649106745
-
2 Catalysts
-
2 Catalysts Appl. Catal., A 2008, 347, 126-132
-
(2008)
Appl. Catal., A
, vol.347
, pp. 126-132
-
-
Botavina, M.A.1
Martra, G.2
Agafonov, Yu.A.3
Gaidai, N.A.4
Nekrasov, N.V.5
Trushin, D.V.6
Coluccia, S.7
Lapidus, A.L.8
-
18
-
-
0344075070
-
Surface Chemistry of Supported Chromium Oxide Catalysts
-
Kim, D. S.; Wachs, I. E. Surface Chemistry of Supported Chromium Oxide Catalysts J. Catal. 1993, 142, 166-171
-
(1993)
J. Catal.
, vol.142
, pp. 166-171
-
-
Kim, D.S.1
Wachs, I.E.2
-
19
-
-
2942709713
-
Chromia on Silica and Zirconia Oxides as Recyclable Oxidizing System: Structural and Surface Characterization of the Active Chromium Species for Oxidation Reaction
-
Liotta, L. F.; Venezia, A. M.; Pantaleo, G.; Deganello, G.; Gruttadauria, M.; Noto, R. Chromia on Silica and Zirconia Oxides as Recyclable Oxidizing System: Structural and Surface Characterization of the Active Chromium Species for Oxidation Reaction Catal. Today 2004, 91-92, 231-236
-
(2004)
Catal. Today
, vol.91-92
, pp. 231-236
-
-
Liotta, L.F.1
Venezia, A.M.2
Pantaleo, G.3
Deganello, G.4
Gruttadauria, M.5
Noto, R.6
-
21
-
-
0000230495
-
A Quantitative Diffuse Reflectance Spectroscopy Study of Supported Chromium Catalysts
-
Weckhuysen, B. M.; De Ridder, L. M.; Schoonheydt, R. A. A Quantitative Diffuse Reflectance Spectroscopy Study of Supported Chromium Catalysts J. Phys. Chem. 1993, 97, 4756-4763
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 4756-4763
-
-
Weckhuysen, B.M.1
De Ridder, L.M.2
Schoonheydt, R.A.3
-
22
-
-
0000926254
-
Diffuse Reflectance Spectroscopy Study of the Thermal Genesis and Molecular Structure of Chromium-Supported Catalysts
-
Weckhuysen, B. M.; Verberckmoes, A. A.; Buttiens, A. L.; Schoonheydt, R. A. Diffuse Reflectance Spectroscopy Study of the Thermal Genesis and Molecular Structure of Chromium-Supported Catalysts J. Phys. Chem. 1994, 98, 579-584
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 579-584
-
-
Weckhuysen, B.M.1
Verberckmoes, A.A.2
Buttiens, A.L.3
Schoonheydt, R.A.4
-
23
-
-
37049089946
-
Combined DRS-RS-EXAFS-XANES-TPR Study of Supported Chromium Catalysts
-
Weckhuysen, B. M.; Schoonheydt, R. A.; Jehng, J.-M.; Wachs, I. E.; Cho, S. J.; Ryoo, R.; Kijlstra, S.; Poels, E. Combined DRS-RS-EXAFS-XANES-TPR Study of Supported Chromium Catalysts J. Chem. Soc., Faraday Trans. 1995, 91, 3245-3253
-
(1995)
J. Chem. Soc., Faraday Trans.
, vol.91
, pp. 3245-3253
-
-
Weckhuysen, B.M.1
Schoonheydt, R.A.2
Jehng, J.-M.3
Wachs, I.E.4
Cho, S.J.5
Ryoo, R.6
Kijlstra, S.7
Poels, E.8
-
25
-
-
35348949029
-
2 Supported Surface Metal Oxides
-
2 Supported Surface Metal Oxides J. Phys. Chem. C 2007, 111, 14410-14425
-
(2007)
J. Phys. Chem. C
, vol.111
, pp. 14410-14425
-
-
Lee, E.L.1
Wachs, I.E.2
-
27
-
-
0037444239
-
Raman Spectroscopic Study of Supported Chromium(VI) Oxide Catalysts
-
Dines, T. J.; Inglis, S. Raman Spectroscopic Study of Supported Chromium(VI) Oxide Catalysts Phys. Chem. Chem. Phys. 2003, 5, 1320-1328
-
(2003)
Phys. Chem. Chem. Phys.
, vol.5
, pp. 1320-1328
-
-
Dines, T.J.1
Inglis, S.2
-
28
-
-
17644419275
-
2 Phillips Catalysts: Observation of Molecular Adducts on Cr(II) Sites
-
2 Phillips Catalysts: Observation of Molecular Adducts on Cr(II) Sites Chem. Mater. 2005, 17, 2019-2027
-
(2005)
Chem. Mater.
, vol.17
, pp. 2019-2027
-
-
Groppo, E.1
Damin, A.2
Bonino, F.3
Zecchina, A.4
Bordiga, S.5
Lamberti, C.6
-
29
-
-
33748574870
-
Coordination Environment and Vibrational Spectroscopy of Cr(VI) Sites Supported on Amorphous Silica
-
Moisii, C.; Deguns, E. W.; Lita, A.; Callahan, S. D.; van de Burgt, L. J.; Magana, D.; Stiegman, A. E. Coordination Environment and Vibrational Spectroscopy of Cr(VI) Sites Supported on Amorphous Silica Chem. Mater. 2006, 18, 3965-3975
-
(2006)
Chem. Mater.
, vol.18
, pp. 3965-3975
-
-
Moisii, C.1
Deguns, E.W.2
Lita, A.3
Callahan, S.D.4
Van De Burgt, L.J.5
Magana, D.6
Stiegman, A.E.7
-
31
-
-
33847330772
-
DFT Studies of the Structure and Vibrational Spectra of Isolated Molybdena Species Supported on Silica
-
Chempath, S.; Zhang, Y.; Bell, A. T. DFT Studies of the Structure and Vibrational Spectra of Isolated Molybdena Species Supported on Silica J. Phys. Chem. C 2007, 111, 1291-1298
-
(2007)
J. Phys. Chem. C
, vol.111
, pp. 1291-1298
-
-
Chempath, S.1
Zhang, Y.2
Bell, A.T.3
-
33
-
-
53149150187
-
Structure of Isolated Molybdenum(VI) Oxide Species on γ-Alumina: A Periodic Density Functional Theory Study
-
Handzlik, J.; Sautet, P. Structure of Isolated Molybdenum(VI) Oxide Species on γ-Alumina: A Periodic Density Functional Theory Study J. Phys. Chem. C 2008, 112, 14456-14463
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 14456-14463
-
-
Handzlik, J.1
Sautet, P.2
-
34
-
-
78650370519
-
Structure of Dimeric Molybdenum(VI) Oxide Species on γ-Alumina: A Periodic Density Functional Theory Study
-
Handzlik, J.; Sautet, P. Structure of Dimeric Molybdenum(VI) Oxide Species on γ-Alumina: A Periodic Density Functional Theory Study J. Phys. Chem. C 2010, 114, 19406-19414
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 19406-19414
-
-
Handzlik, J.1
Sautet, P.2
-
35
-
-
84858120192
-
Structure of Isolated Molybdenum(VI) and Molybdenum(IV) Oxide Species on Silica: Periodic and Cluster DFT Studies
-
Handzlik, J.; Ogonowski, J. Structure of Isolated Molybdenum(VI) and Molybdenum(IV) Oxide Species on Silica: Periodic and Cluster DFT Studies J. Phys. Chem. C 2012, 116, 5571-5584
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 5571-5584
-
-
Handzlik, J.1
Ogonowski, J.2
-
36
-
-
67649283481
-
Characterization of Supported Vanadium Oxide Species on Silica: A Periodic DFT Investigation
-
Islam, M. M.; Costa, D.; Calatayud, M.; Tielens, F. Characterization of Supported Vanadium Oxide Species on Silica: A Periodic DFT Investigation J. Phys. Chem. C 2009, 113, 10740-10746
-
(2009)
J. Phys. Chem. C
, vol.113
, pp. 10740-10746
-
-
Islam, M.M.1
Costa, D.2
Calatayud, M.3
Tielens, F.4
-
37
-
-
80054704460
-
The Synergistic Power of Theory and Experiment in the Field of Catalysis
-
Tielens, F.; Calatayud, M. The Synergistic Power of Theory and Experiment in the Field of Catalysis Catal. Today 2011, 177, 1-2
-
(2011)
Catal. Today
, vol.177
, pp. 1-2
-
-
Tielens, F.1
Calatayud, M.2
-
38
-
-
84855904910
-
Chromium Oxide Species Supported on Silica: A Representative Periodic DFT Model
-
Guesmi, H.; Tielens, F. Chromium Oxide Species Supported on Silica: A Representative Periodic DFT Model J. Phys. Chem. C 2012, 116, 994-1001
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 994-1001
-
-
Guesmi, H.1
Tielens, F.2
-
39
-
-
0001402335
-
Theoretical Models of Ethylene Polymerization over a Mononuclear Chromium(II)/Silica Site
-
Espelid, Ø.; Børve, K. J. Theoretical Models of Ethylene Polymerization over a Mononuclear Chromium(II)/Silica Site J. Catal. 2000, 195, 125-139
-
(2000)
J. Catal.
, vol.195
, pp. 125-139
-
-
Espelid, O.1
Børve, K.J.2
-
40
-
-
57249084549
-
Molecular-Level Insight into Cr/Silica Phillips-Type Catalysts: Polymerization-Active Mononuclear Chromium Sites
-
Espelid, Ø.; Børve, K. J. Molecular-Level Insight into Cr/Silica Phillips-Type Catalysts: Polymerization-Active Mononuclear Chromium Sites J. Catal. 2002, 205, 366-374
-
(2002)
J. Catal.
, vol.205
, pp. 366-374
-
-
Espelid, O.1
Børve, K.J.2
-
41
-
-
73949094814
-
2 Adsorption at Cr Surface Species of Phillips Catalyst by Hybrid Density Functionals: Effect of Hartree-Fock Exchange Percentage
-
2 Adsorption at Cr Surface Species of Phillips Catalyst by Hybrid Density Functionals: Effect of Hartree-Fock Exchange Percentage J. Phys. Chem. A 2009, 113, 14261-14269
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 14261-14269
-
-
Damin, A.1
Vitillo, J.G.2
Ricchiardi, G.3
Bordiga, S.4
Lamberti, C.5
Groppo, E.6
Zecchina, A.7
-
42
-
-
84863910717
-
DFT Functional Benchmarking on the Energy Splitting of Chromium Spin States and Mechanistic Study of Acetylene Cyclotrimerization over the Phillips Cr(II)/Silica Catalyst
-
Liu, Z.; Cheng, R.; He, X.; Wu, X.; Liu, B. DFT Functional Benchmarking on the Energy Splitting of Chromium Spin States and Mechanistic Study of Acetylene Cyclotrimerization over the Phillips Cr(II)/Silica Catalyst J. Phys. Chem. A 2012, 116, 7538-7549
-
(2012)
J. Phys. Chem. A
, vol.116
, pp. 7538-7549
-
-
Liu, Z.1
Cheng, R.2
He, X.3
Wu, X.4
Liu, B.5
-
43
-
-
33745238686
-
Theoretical Investigation of Novel Silsesquioxane-Supported Phillips-Type Catalyst by Density Functional Theory (DFT) Method
-
Liu, B.; Fang, Y.; Xia, W.; Terano, M. Theoretical Investigation of Novel Silsesquioxane-Supported Phillips-Type Catalyst by Density Functional Theory (DFT) Method Kinet. Catal. 2006, 47, 234-240
-
(2006)
Kinet. Catal.
, vol.47
, pp. 234-240
-
-
Liu, B.1
Fang, Y.2
Xia, W.3
Terano, M.4
-
44
-
-
45749126051
-
Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: A Representative Model
-
Tielens, F.; Gervais, C.; Lambert, J. F.; Mauri, F.; Costa, D. Ab Initio Study of the Hydroxylated Surface of Amorphous Silica: A Representative Model Chem. Mater. 2008, 20, 3336-3344
-
(2008)
Chem. Mater.
, vol.20
, pp. 3336-3344
-
-
Tielens, F.1
Gervais, C.2
Lambert, J.F.3
Mauri, F.4
Costa, D.5
-
45
-
-
55149112609
-
DFT Study of the Adsorption of Microsolvated Glycine on a Hydrophilic Amorphous Silica Surface
-
Costa, D.; Tougerti, A.; Tielens, F.; Gervais, C.; Stievano, L.; Lambert, J. F. DFT Study of the Adsorption of Microsolvated Glycine on a Hydrophilic Amorphous Silica Surface Phys. Chem. Chem. Phys. 2008, 10, 6360-6368
-
(2008)
Phys. Chem. Chem. Phys.
, vol.10
, pp. 6360-6368
-
-
Costa, D.1
Tougerti, A.2
Tielens, F.3
Gervais, C.4
Stievano, L.5
Lambert, J.F.6
-
46
-
-
68749103457
-
Gold Grafted to Mesoporous Silica Surfaces, a Molecular Picture
-
Wojtaszek, A.; Sobczak, I.; Ziolek, M.; Tielens, F. Gold Grafted to Mesoporous Silica Surfaces, a Molecular Picture J. Phys. Chem. C 2009, 113, 13855-13859
-
(2009)
J. Phys. Chem. C
, vol.113
, pp. 13855-13859
-
-
Wojtaszek, A.1
Sobczak, I.2
Ziolek, M.3
Tielens, F.4
-
47
-
-
84855871999
-
The Formation of Gold Clusters Supported on Mesoporous Silica Material Surfaces: A Molecular Picture
-
Wojtaszek, A.; Sobczak, I.; Ziolek, M.; Tielens, F. The Formation of Gold Clusters Supported on Mesoporous Silica Material Surfaces: A Molecular Picture J. Phys. Chem. C 2010, 114, 9002-9007
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 9002-9007
-
-
Wojtaszek, A.1
Sobczak, I.2
Ziolek, M.3
Tielens, F.4
-
48
-
-
80054979829
-
Investigation of the Interface in Silica-Encapsulated Liposomes by Combining Solid State NMR and First Principles Calculations
-
Folliet, N.; Roiland, C.; Bégu, S.; Aubert, A.; Mineva, T.; Goursot, A.; Selvaraj, K.; Duma, L.; Tielens, F.; Mauri, F.; Laurent, G.; Bonhomme, C.; Gervais, C.; Babonneau, F.; Azaïs, T. Investigation of the Interface in Silica-Encapsulated Liposomes by Combining Solid State NMR and First Principles Calculations J. Am. Chem. Soc. 2011, 133, 16815-16827
-
(2011)
J. Am. Chem. Soc.
, vol.133
, pp. 16815-16827
-
-
Folliet, N.1
Roiland, C.2
Bégu, S.3
Aubert, A.4
Mineva, T.5
Goursot, A.6
Selvaraj, K.7
Duma, L.8
Tielens, F.9
Mauri, F.10
Laurent, G.11
Bonhomme, C.12
Gervais, C.13
Babonneau, F.14
Azaïs, T.15
-
50
-
-
0001237449
-
A Density Functional Theory Study of a Silica-Supported Zirconium Monohydride Catalyst for Depolymerization of Polyethylene
-
Mortensen, J. J.; Parrinello, M. A Density Functional Theory Study of a Silica-Supported Zirconium Monohydride Catalyst for Depolymerization of Polyethylene J. Phys. Chem. B 2000, 104, 2901-2907
-
(2000)
J. Phys. Chem. B
, vol.104
, pp. 2901-2907
-
-
Mortensen, J.J.1
Parrinello, M.2
-
51
-
-
0000449736
-
Two-Membered Silicon Rings on the Dehydroxylated Surface of Silica
-
Ceresoli, D.; Bernasconi, M.; Iarlori, S.; Parrinello, M.; Tosatti, E. Two-Membered Silicon Rings on the Dehydroxylated Surface of Silica Phys. Rev. Lett. 2000, 84, 3887-3890
-
(2000)
Phys. Rev. Lett.
, vol.84
, pp. 3887-3890
-
-
Ceresoli, D.1
Bernasconi, M.2
Iarlori, S.3
Parrinello, M.4
Tosatti, E.5
-
52
-
-
33744979996
-
2R)], through DFT Periodic Calculations: Silica is Just a Large Siloxy Ligand
-
2R)], through DFT Periodic Calculations: Silica is Just a Large Siloxy Ligand New J. Chem. 2006, 30, 842-850
-
(2006)
New J. Chem.
, vol.30
, pp. 842-850
-
-
Solans-Monfort, X.1
Filhol, J.-S.2
Copéret, C.3
Eisenstein, O.4
-
53
-
-
78650093291
-
Density Functional Theory Study of Catechol Adhesion on Silica Surfaces
-
Mian, S. A.; Saha, L. C.; Jang, J.; Wang, L.; Gao, X.; Nagase, S. Density Functional Theory Study of Catechol Adhesion on Silica Surfaces J. Phys. Chem. C 2010, 114, 20793-20800
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 20793-20800
-
-
Mian, S.A.1
Saha, L.C.2
Jang, J.3
Wang, L.4
Gao, X.5
Nagase, S.6
-
54
-
-
0034634766
-
The Surface Chemistry of Amorphous Silica. Zhuravlev Model
-
Zhuravlev, L. T. The Surface Chemistry of Amorphous Silica. Zhuravlev Model Colloids Surf. A 2000, 173, 1-38
-
(2000)
Colloids Surf. A
, vol.173
, pp. 1-38
-
-
Zhuravlev, L.T.1
-
56
-
-
12844286241
-
Ab Initio Molecular Dynamics for Liquid Metals
-
Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Liquid Metals Phys. Rev. B 1993, 47, 558-561
-
(1993)
Phys. Rev. B
, vol.47
, pp. 558-561
-
-
Kresse, G.1
Hafner, J.2
-
57
-
-
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, 15-50
-
(1996)
Comput. Mater. Sci.
, vol.6
, pp. 15-50
-
-
Kresse, G.1
Furthmüller, J.2
-
58
-
-
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 1996, 54, 11169-11186
-
(1996)
Phys. Rev. B
, vol.54
, pp. 11169-11186
-
-
Kresse, G.1
Furthmüller, J.2
-
59
-
-
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.; Fiolhais, C. Atoms, Molecules, Solids and Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation Phys. Rev. B 1992, 46, 6671-6687
-
(1992)
Phys. Rev. B
, vol.46
, pp. 6671-6687
-
-
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
-
60
-
-
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 1999, 59, 1758-1775
-
(1999)
Phys. Rev. B
, vol.59
, pp. 1758-1775
-
-
Kresse, G.1
Joubert, D.2
-
61
-
-
1842816907
-
Special Points for Brillouin-Zone Integrations
-
Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192
-
(1976)
Phys. Rev. B
, vol.13
, pp. 5188-5192
-
-
Monkhorst, H.J.1
Pack, J.D.2
-
62
-
-
0004249724
-
-
v. 5.5; Accelrys Software Inc. San Diego, CA
-
Materials Studio v. 5.5; Accelrys Software Inc.: San Diego, CA, 2010.
-
(2010)
Materials Studio
-
-
-
63
-
-
26244461462
-
Balanced Basis Sets of Split Valence, Triple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn: Design and Assessment of Accuracy
-
Weigend, F.; Ahlrichs, R. Balanced Basis Sets of Split Valence, Triple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn: Design and Assessment of Accuracy Phys. Chem. Chem. Phys. 2005, 7, 3297-3305
-
(2005)
Phys. Chem. Chem. Phys.
, vol.7
, pp. 3297-3305
-
-
Weigend, F.1
Ahlrichs, R.2
-
64
-
-
0033515394
-
A New ONIOM Implementation in Gaussian98. Part I. The Calculation of Energies, Gradients, Vibrational Frequencies and Electric Field Derivatives
-
Dapprich, S.; Komáromi, I.; Byun, K. S.; Morokuma, K.; Frisch, M. J. A New ONIOM Implementation in Gaussian98. Part I. The Calculation of Energies, Gradients, Vibrational Frequencies and Electric Field Derivatives J. Mol. Struct.: THEOCHEM 1999, 461-462, 1-21
-
(1999)
J. Mol. Struct.: THEOCHEM
, vol.461-462
, pp. 1-21
-
-
Dapprich, S.1
Komáromi, I.2
Byun, K.S.3
Morokuma, K.4
Frisch, M.J.5
-
65
-
-
70450206724
-
-
Revision B.01; Gaussian, Inc. Wallingford CT
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, Jr., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Revision B.01; Gaussian, Inc.: Wallingford CT, 2009.
-
(2009)
Gaussian 09
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
Nakatsuji, H.11
Caricato, M.12
Li, X.13
Hratchian, H.P.14
Izmaylov, A.F.15
Bloino, J.16
Zheng, G.17
Sonnenberg, J.L.18
Hada, M.19
Ehara, M.20
Toyota, K.21
Fukuda, R.22
Hasegawa, J.23
Ishida, M.24
Nakajima, T.25
Honda, Y.26
Kitao, O.27
Nakai, H.28
Vreven, T.29
Montgomery, Jr.J.A.30
Peralta, J.E.31
Ogliaro, F.32
Bearpark, M.33
Heyd, J.J.34
Brothers, E.35
Kudin, K.N.36
Staroverov, V.N.37
Kobayashi, R.38
Normand, J.39
Raghavachari, K.40
Rendell, A.41
Burant, J.C.42
Iyengar, S.S.43
Tomasi, J.44
Cossi, M.45
Rega, N.46
Millam, J.M.47
Klene, M.48
Knox, J.E.49
Cross, J.B.50
Bakken, V.51
Adamo, C.52
Jaramillo, J.53
Gomperts, R.54
Stratmann, R.E.55
Yazyev, O.56
Austin, A.J.57
Cammi, R.58
Pomelli, C.59
Ochterski, J.W.60
Martin, R.L.61
Morokuma, K.62
Zakrzewski, V.G.63
Voth, G.A.64
Salvador, P.65
Dannenberg, J.J.66
Dapprich, S.67
Daniels, A.D.68
Farkas, Ö.69
Foresman, J.B.70
Ortiz, J.V.71
Cioslowski, J.72
Fox, D.J.73
more..
-
70
-
-
37049097839
-
5]
-
5] J. Chem. Soc., Dalton Trans. 1985, 529-533
-
(1985)
J. Chem. Soc., Dalton Trans.
, pp. 529-533
-
-
Hope, E.G.1
Jones, P.J.2
Levason, W.3
Ogden, J.S.4
Tajik, M.5
Turff, J.W.6
-
71
-
-
0000736327
-
Infrared Absorption Spectra of Chromyl Fluoride and Chromyl Chloride
-
Hobbs, W. E. Infrared Absorption Spectra of Chromyl Fluoride and Chromyl Chloride J. Chem. Phys. 1958, 28, 1220-1222
-
(1958)
J. Chem. Phys.
, vol.28
, pp. 1220-1222
-
-
Hobbs, W.E.1
-
72
-
-
33748807186
-
2: Argon Matrix Infrared Spectra and Theoretical Calculations
-
2: Argon Matrix Infrared Spectra and Theoretical Calculations J. Phys. Chem. A 2006, 110, 10409-10418
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 10409-10418
-
-
Wang, X.1
Andrews, L.2
-
73
-
-
28144447883
-
Metathesis Activity and Properties of Mo-Alkylidene Sites Differently Located on Silica. A Density Functional Theory Study
-
Handzlik, J. Metathesis Activity and Properties of Mo-Alkylidene Sites Differently Located on Silica. A Density Functional Theory Study J. Phys. Chem. B 2005, 109, 20794-20804
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 20794-20804
-
-
Handzlik, J.1
-
74
-
-
0001349841
-
Density Functional Vibrational Analysis Using Wavenumber-Linear Scale Factors
-
Yoshida, H.; Ehara, A.; Matsuura, H. Density Functional Vibrational Analysis Using Wavenumber-Linear Scale Factors Chem. Phys. Lett. 2000, 325, 477-483
-
(2000)
Chem. Phys. Lett.
, vol.325
, pp. 477-483
-
-
Yoshida, H.1
Ehara, A.2
Matsuura, H.3
|