-
1
-
-
0142055513
-
The Interaction of Water with Solid Surfaces: Fundamental Aspects
-
Thiel, P. A.; Madey, T. E. The Interaction of Water with Solid Surfaces: Fundamental Aspects Surf. Sci. Rep. 1987, 7, 211-385
-
(1987)
Surf. Sci. Rep.
, vol.7
, pp. 211-385
-
-
Thiel, P.A.1
Madey, T.E.2
-
2
-
-
0036571188
-
The interaction of water with solid surfaces: Fundamental aspects revisited
-
PII S0167572901000206
-
Henderson, M. A. The Interaction of Water with Solid Surfaces: Fundamental Aspects Revisited Surf. Sci. Rep. 2002, 46, 1-308 (Pubitemid 34473319)
-
(2002)
Surface Science Reports
, vol.46
, Issue.1-8
, pp. 1-308
-
-
Henderson, M.A.1
-
3
-
-
78649291628
-
Titania-Water Interactions: A Review of Theoretical Studies
-
Sun, C.; Liu, L.-M.; Selloni, A.; Lu, G. Q.; Smith, S. C. Titania-Water Interactions: A Review of Theoretical Studies J. Mater. Chem. 2010, 20, 10319-10334
-
(2010)
J. Mater. Chem.
, vol.20
, pp. 10319-10334
-
-
Sun, C.1
Liu, L.-M.2
Selloni, A.3
Lu, G.Q.4
Smith, S.C.5
-
5
-
-
0030172935
-
2(110): The extent of molecular versus dissociative adsorption
-
PII S0039602895013571
-
2(110): The extent of Molecular Versus Dissociative Adsorption Surf. Sci. 1996, 355, 151-166 (Pubitemid 126370017)
-
(1996)
Surface Science
, vol.355
, Issue.1-3
, pp. 151-166
-
-
Henderson, M.A.1
-
6
-
-
11544350240
-
Mixed Dissociative and Molecular Adsorption of Water on the Rutile (110) Surface
-
Lindan, P. J. D.; Harrison, N. M.; Gillan, M. J. Mixed Dissociative and Molecular Adsorption of Water on the Rutile (110) Surface Phys. Rev. Lett. 1998, 80, 762
-
(1998)
Phys. Rev. Lett.
, vol.80
, pp. 762
-
-
Lindan, P.J.D.1
Harrison, N.M.2
Gillan, M.J.3
-
9
-
-
33644613740
-
2(110)
-
DOI 10.1038/nmat1592
-
2(110) Nat. Mater. 2006, 5, 189-192 (Pubitemid 43320633)
-
(2006)
Nature Materials
, vol.5
, Issue.3
, pp. 189-192
-
-
Bikondoa, O.1
Pang, C.L.2
Ithnin, R.3
Muryn, C.A.4
Onishi, H.5
Thornton, G.6
-
10
-
-
77956588284
-
2(110)
-
2(110) Phys. Rev. Lett. 2006, 96, 066107-066104
-
(2006)
Phys. Rev. Lett.
, vol.96
, pp. 066107-066104
-
-
Wendt, S.1
Matthiesen, J.2
Schaub, R.3
Vestergaard, E.K.4
Laegsgaard, E.5
Besenbacher, F.6
Hammer, B.7
-
11
-
-
28244484756
-
2: A combined high-resolution STM and DFT study
-
DOI 10.1016/j.susc.2005.08.041, PII S0039602805010629
-
2: A Combined High-Resolution STM and DFT study Surf. Sci. 2005, 598, 226-245 (Pubitemid 41706170)
-
(2005)
Surface Science
, vol.598
, Issue.1-3
, pp. 226-245
-
-
Wendt, S.1
Schaub, R.2
Matthiesen, J.3
Vestergaard, E.K.4
Wahlstrom, E.5
Rasmussen, M.D.6
Thostrup, P.7
Molina, L.M.8
Laegsgaard, E.9
Stensgaard, I.10
Hammer, B.11
Besenbacher, F.12
-
13
-
-
0023416299
-
2 (RUTILE)
-
Suda, Y.; Morimoto, T. Molecularly Adsorbed Water on the Bare Surface of Titania (rutile) Langmuir 1987, 3, 786-788 (Pubitemid 18522637)
-
(1987)
Langmuir
, vol.3
, Issue.5
, pp. 786-788
-
-
Suda Yasuharu1
Morimoto Tetsuo2
-
14
-
-
0028387229
-
A Theoretical Investigation of Water Adsorption on Titanium Dioxide Surfaces
-
Fahmi, A.; Minot, C. A Theoretical Investigation of Water Adsorption on Titanium Dioxide Surfaces Surf. Sci. 1994, 304, 343-359
-
(1994)
Surf. Sci.
, vol.304
, pp. 343-359
-
-
Fahmi, A.1
Minot, C.2
-
16
-
-
0036132786
-
2O dissociation on rutile
-
DOI 10.1016/S0039-6028(01)01606-5, PII S0039602801016065
-
2O Dissociation on Rutile Surf. Sci. 2002, 496, 141-150 (Pubitemid 33147084)
-
(2002)
Surface Science
, vol.496
, Issue.1-2
, pp. 141-150
-
-
Langel, W.1
-
17
-
-
35448969770
-
The surface stress of the (1 1 0) and (1 0 0) surfaces of rutile and the effect of water adsorbents
-
DOI 10.1016/j.susc.2007.07.033, PII S003960280700800X
-
Kamisaka, H.; Yamashita, K. The Surface Stress of the (110) and (100) Surfaces of Rutile and the Effect of Water Adsorbents Surf. Sci. 2007, 601, 4824-4836 (Pubitemid 47632697)
-
(2007)
Surface Science
, vol.601
, Issue.21
, pp. 4824-4836
-
-
Kamisaka, H.1
Yamashita, K.2
-
18
-
-
0000513427
-
2 and MgO surfaces
-
PII S0920586198004891, Advances and Applications of Theory and Simulations to Heterogeneous Catalysis
-
2 and MgO Surfaces Catal. Today 1999, 50, 541-551 (Pubitemid 129587285)
-
(1999)
Catalysis Today
, vol.50
, Issue.3-4
, pp. 541-551
-
-
Ahdjoudj, J.1
Markovits, A.2
Minot, C.3
-
20
-
-
79960111860
-
2(101) Surface from Density Functional Theory Calculations
-
2(101) Surface from Density Functional Theory Calculations Phys. Lett. A 2011, 375, 2939-2945
-
(2011)
Phys. Lett. A
, vol.375
, pp. 2939-2945
-
-
Zhao, Z.1
Li, Z.2
Zou, Z.3
-
23
-
-
84861495262
-
2(101) Surface: From Single-Molecule Adsorption to Interface Formation
-
2(101) Surface: From Single-Molecule Adsorption to Interface Formation J. Phys. Chem. C 2012, 116, 11054-11061
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 11054-11061
-
-
Zhao, Z.1
Li, Z.2
Zou, Z.3
-
24
-
-
20144380685
-
First principles methods using CASTEP
-
DOI 10.1524/zkri.220.5.567.65075
-
Clark, S. J.; Segall, M. D.; Pickard, C. J.; Hasnip, P. J.; Probert, M. J.; Refson, K.; Payne, M. C. First Principles Methods Using CASTEP Z. Kristallogr. 2005, 220, 567-570 (Pubitemid 40778242)
-
(2005)
Zeitschrift fur Kristallographie
, vol.220
, Issue.5-6
, pp. 567-570
-
-
Clark, S.J.1
Segall, M.D.2
Pickard, C.J.3
Hasnip, P.J.4
Probert, M.I.J.5
Refson, K.6
Payne, M.C.7
-
25
-
-
41849095114
-
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
-
Perdew, J. P.; Ruzsinszky, A.; Csonka, G. I.; Vydrov, O. A.; Scuseria, G. E.; Constantin, L. A.; Zhou, X.; Burke, K. Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Phys. Rev. Lett. 2008, 100, 136406
-
(2008)
Phys. Rev. Lett.
, vol.100
, pp. 136406
-
-
Perdew, J.P.1
Ruzsinszky, A.2
Csonka, G.I.3
Vydrov, O.A.4
Scuseria, G.E.5
Constantin, L.A.6
Zhou, X.7
Burke, K.8
-
26
-
-
0001485073
-
Relaxation of Crystals with the Quasi-Newton Method
-
DOI 10.1006/jcph.1996.5612, PII S0021999196956120
-
Pfrommer, B. G.; Caîté, M.; Louie, S. G.; Cohen, M. L. Relaxation of Crystals with the Quasi-Newton Method J. Comput. Phys. 1997, 131, 233-240 (Pubitemid 127341393)
-
(1997)
Journal of Computational Physics
, vol.131
, Issue.1
, pp. 233-240
-
-
Pfrommer, B.G.1
Cote, M.2
Louie, S.G.3
Cohen, M.L.4
-
27
-
-
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) Phys. Rev. B 1992, 46, 16067-16080
-
(1992)
Phys. Rev. B
, vol.46
, pp. 16067-16080
-
-
Neugebauer, J.1
Scheffler, M.2
-
28
-
-
0001149392
-
The Synchronous-Transit Method for Determining Reaction Pathways and Locating Molecular Transition States
-
Halgren, T. A.; Lipscomb, W. N. The Synchronous-Transit Method for Determining Reaction Pathways and Locating Molecular Transition States Chem. Phys. Lett. 1977, 49, 225-232
-
(1977)
Chem. Phys. Lett.
, vol.49
, pp. 225-232
-
-
Halgren, T.A.1
Lipscomb, W.N.2
-
30
-
-
34547112035
-
Lactonisationa - A Degradation Pathway for Active Pharmaceutical Compounds: An in Silico Study in Amorphous Trehalose
-
Simperler, A.; Kornherr, A.; Chopra, R.; Jones, W.; Samuel Motherwell, W. D.; Zifferer, G. Lactonisationa - A Degradation Pathway for Active Pharmaceutical Compounds: An in Silico Study in Amorphous Trehalose Phys. Chem. Chem. Phys. 2007, 9, 3999-4006
-
(2007)
Phys. Chem. Chem. Phys.
, vol.9
, pp. 3999-4006
-
-
Simperler, A.1
Kornherr, A.2
Chopra, R.3
Jones, W.4
Samuel Motherwell, W.D.5
Zifferer, G.6
-
31
-
-
0142008382
-
A Generalized Synchronous Transit Method for Transition State Location
-
Govind, N.; Petersen, M.; Fitzgerald, G.; King-Smith, D.; Andzelm, J. A Generalized Synchronous Transit Method for Transition State Location Comput. Mater. Sci. 2003, 28, 250-258
-
(2003)
Comput. Mater. Sci.
, vol.28
, pp. 250-258
-
-
Govind, N.1
Petersen, M.2
Fitzgerald, G.3
King-Smith, D.4
Andzelm, J.5
-
32
-
-
22144464105
-
2, NiMoS, and CoMoS: Mechanism, Kinetics, and Vibrational Frequencies
-
2, NiMoS, and CoMoS: Mechanism, Kinetics, and Vibrational Frequencies J. Catal. 2005, 233, 411-421
-
(2005)
J. Catal.
, vol.233
, pp. 411-421
-
-
Sun, M.1
Nelson, A.E.2
Adjaye, J.3
-
33
-
-
15944410336
-
Adsorption and Hydrogenation of Pyridine and Pyrrole on NiMoS: An Ab Initio Density-Functional Theory Study
-
Sun, M.; Nelson, A. E.; Adjaye, J. Adsorption and Hydrogenation of Pyridine and Pyrrole on NiMoS: an Ab Initio Density-Functional Theory Study J. Catal. 2005, 231, 223-231
-
(2005)
J. Catal.
, vol.231
, pp. 223-231
-
-
Sun, M.1
Nelson, A.E.2
Adjaye, J.3
-
34
-
-
1242329035
-
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
-
DOI 10.1063/1.1323224
-
Henkelman, G.; Jonsson, H. Improved Tangent Estimate in the Nudged Elastic Band Method for Finding Minimum Energy Paths and Saddle Points J. Chem. Phys. 2000, 113, 9978-9985 (Pubitemid 32076892)
-
(2000)
Journal of Chemical Physics
, vol.113
, Issue.22
, pp. 9978-9985
-
-
Henkelman, G.1
Jonsson, H.2
-
35
-
-
33845281352
-
Structural-Electronic Relationships in Inorganic Solids: Powder Neutron Diffraction Studies of the Rutile and Anatase Polymorphs of Titanium Dioxide at 15 and 295 K
-
Burdett, J. K.; Hughbanks, T.; Miller, G. J.; Richardson, J. W.; Smith, J. V. Structural-Electronic Relationships in Inorganic Solids: Powder Neutron Diffraction Studies of the Rutile and Anatase Polymorphs of Titanium Dioxide at 15 and 295 K J. Am. Chem. Soc. 1987, 109, 3639-3646
-
(1987)
J. Am. Chem. Soc.
, vol.109
, pp. 3639-3646
-
-
Burdett, J.K.1
Hughbanks, T.2
Miller, G.J.3
Richardson, J.W.4
Smith, J.V.5
-
37
-
-
63249120708
-
2(110) Surface: Oxygen Depletion, Hydroxylation, Hydrogen Migration, and Water Adsorption
-
2(110) Surface: Oxygen Depletion, Hydroxylation, Hydrogen Migration, and Water Adsorption Phys. Rev. B 2009, 79, 115410
-
(2009)
Phys. Rev. B
, vol.79
, pp. 115410
-
-
Kowalski, P.M.1
Meyer, B.2
Marx, D.3
-
38
-
-
33846240422
-
2 rutile (1 1 0) single crystal face: XPS vs periodic DFT
-
DOI 10.1016/j.susc.2006.10.015, PII S003960280601079X
-
2 Rutile (110) Single Crystal Face: XPS vs. Periodic DFT Surf. Sci. 2007, 601, 518-527 (Pubitemid 46098935)
-
(2007)
Surface Science
, vol.601
, Issue.2
, pp. 518-527
-
-
Perron, H.1
Vandenborre, J.2
Domain, C.3
Drot, R.4
Roques, J.5
Simoni, E.6
Ehrhardt, J.-J.7
Catalette, H.8
-
39
-
-
35048889094
-
2 (rutile) (110) and (100) surfaces: Dependence on solution pH
-
DOI 10.1021/ja073206+
-
2(rutile) (110) and(100) Surfaces: Dependence on Solution pH J. Am. Chem. Soc. 2007, 129, 11569-11578 (Pubitemid 47555575)
-
(2007)
Journal of the American Chemical Society
, vol.129
, Issue.37
, pp. 11569-11578
-
-
Imanishi, A.1
Okamura, T.2
Ohashi, N.3
Nakamura, R.4
Nakato, Y.5
-
40
-
-
13444262449
-
2 (rutile) surfaces
-
DOI 10.1021/jp044710t
-
2 (Rutile) Surfaces J. Phys. Chem. B 2005, 109, 1648-1651 (Pubitemid 40213160)
-
(2005)
Journal of Physical Chemistry B
, vol.109
, Issue.5
, pp. 1648-1651
-
-
Nakamura, R.1
Ohashi, N.2
Imanishi, A.3
Osawa, T.4
Matsumoto, Y.5
Koinuma, H.6
Nakato, Y.7
-
41
-
-
0000664910
-
Catalytic Role of Lattice Defects in the Photoassisted Oxidation of Water at (001) n-Titanium(IV) Oxide Rutile
-
Salvador, P.; Garcia Gonzalez, M. L.; Munoz, F. Catalytic Role of Lattice Defects in the Photoassisted Oxidation of Water at (001) n-Titanium(IV) Oxide Rutile J. Phys. Chem. 1992, 96, 10349-10353
-
(1992)
J. Phys. Chem.
, vol.96
, pp. 10349-10353
-
-
Salvador, P.1
Garcia Gonzalez, M.L.2
Munoz, F.3
|