-
1
-
-
0037044667
-
Metal-Catalysed Steam Reforming of Ethanol in the Production of Hydrogen for Fuel Cell Applications
-
Breen, J. P.; Burch, R.; Coleman, H. M. Metal-Catalysed Steam Reforming of Ethanol in the Production of Hydrogen for Fuel Cell Applications Appl. Catal., B 2002, 39, 65-74
-
(2002)
Appl. Catal., B
, vol.39
, pp. 65-74
-
-
Breen, J.P.1
Burch, R.2
Coleman, H.M.3
-
2
-
-
0037930132
-
Production of Hydrogen for Fuel Cells by Steam Reforming of Ethanol over Supported Noble Metal Catalysts
-
Liguras, D. K.; Kondarides, D. I.; Verykios, X. E. Production of Hydrogen for Fuel Cells by Steam Reforming of Ethanol over Supported Noble Metal Catalysts Appl. Catal., B 2003, 43, 345-354
-
(2003)
Appl. Catal., B
, vol.43
, pp. 345-354
-
-
Liguras, D.K.1
Kondarides, D.I.2
Verykios, X.E.3
-
3
-
-
4544288232
-
2 Production for MC Fuel Cell by Steam Reforming of Ethanol over MgO Supported Pd, Rh, Ni and Co Catalysts
-
2 Production for MC Fuel Cell by Steam Reforming of Ethanol over MgO Supported Pd, Rh, Ni and Co Catalysts Catal. Commun. 2004, 5, 611-615
-
(2004)
Catal. Commun.
, vol.5
, pp. 611-615
-
-
Frusteri, F.1
Freni, S.2
Spadaro, L.3
Chiodo, V.4
Bonura, G.5
Donato, S.6
Cavallaro, S.7
-
4
-
-
0030454497
-
Ethanol Production from Biomass: Analysis of Process Efficiency and Sustainability
-
Bastianoni, S.; Marchettini, N. Ethanol Production From Biomass: Analysis of Process Efficiency and Sustainability Biomass Bioenergy 1996, 11, 411-418
-
(1996)
Biomass Bioenergy
, vol.11
, pp. 411-418
-
-
Bastianoni, S.1
Marchettini, N.2
-
5
-
-
0037194759
-
Hydrogen from Catalytic Reforming of Biomass-Derived Hydrocarbons in Liquid Water
-
Cortright, R. D.; Davda, R. R.; Dumesic, J. A. Hydrogen from Catalytic Reforming of Biomass-Derived Hydrocarbons in Liquid Water Nature 2002, 418, 964-967
-
(2002)
Nature
, vol.418
, pp. 964-967
-
-
Cortright, R.D.1
Davda, R.R.2
Dumesic, J.A.3
-
6
-
-
20944431823
-
Ethanol Production Using Corn, Switchgrass, and Wood; Biodiesel Production Using Soybean and Sunflower
-
Pimentel, D.; Patzek, T. W. Ethanol Production Using Corn, Switchgrass, and Wood; Biodiesel Production Using Soybean and Sunflower Nat. Resour. Res. 2002, 14, 65-76
-
(2002)
Nat. Resour. Res.
, vol.14
, pp. 65-76
-
-
Pimentel, D.1
Patzek, T.W.2
-
7
-
-
21144450833
-
Ethanol Production from Energy Crops and Wastes for Use as a Transport Fuel in Ireland
-
Murphy, J. D.; McCarthy, K. Ethanol Production from Energy Crops and Wastes for Use as a Transport Fuel in Ireland Appl. Energy 2005, 82, 148-166
-
(2005)
Appl. Energy
, vol.82
, pp. 148-166
-
-
Murphy, J.D.1
McCarthy, K.2
-
8
-
-
1142274211
-
Renewable Hydrogen from Ethanol by Authothermal Reforming
-
Deluga, G. A.; Salge, J. R.; Schmidt, L. D.; Verykios, X. E. Renewable Hydrogen from Ethanol by Authothermal Reforming Science 2004, 303, 993-997
-
(2004)
Science
, vol.303
, pp. 993-997
-
-
Deluga, G.A.1
Salge, J.R.2
Schmidt, L.D.3
Verykios, X.E.4
-
9
-
-
26944447071
-
Current Status of Hydrogen Production Techniques by Steam Reforming of Ethanol: A Review
-
Haryanto, A.; Fernando, S.; Murali, N.; Adhikari, S. Current Status of Hydrogen Production Techniques by Steam Reforming of Ethanol: A Review Energy Fuels 2005, 19, 2098-2106
-
(2005)
Energy Fuels
, vol.19
, pp. 2098-2106
-
-
Haryanto, A.1
Fernando, S.2
Murali, N.3
Adhikari, S.4
-
10
-
-
23844512911
-
Catalytic Conversion of Ethanol to Hydrogen Using Combinatorial Methods
-
Duan, S.; Senkan, S. Catalytic Conversion of Ethanol to Hydrogen Using Combinatorial Methods Ind. Eng. Chem. Res. 2005, 44, 6381-6386
-
(2005)
Ind. Eng. Chem. Res.
, vol.44
, pp. 6381-6386
-
-
Duan, S.1
Senkan, S.2
-
11
-
-
35248816391
-
A Review on Reforming Bio-Ethanol for Hydrogen Production
-
Ni, M.; Leung, D. Y. C.; Leung, M. K. H. A Review on Reforming Bio-Ethanol for Hydrogen Production Int. J. Hydrogen Energy 2007, 32, 3238-3247
-
(2007)
Int. J. Hydrogen Energy
, vol.32
, pp. 3238-3247
-
-
Ni, M.1
Leung, D.Y.C.2
Leung, M.K.H.3
-
12
-
-
63049127114
-
2
-
2 Nat. Mater. 2009, 8, 325-330
-
(2009)
Nat. Mater.
, vol.8
, pp. 325-330
-
-
Kowal, A.1
Li, M.2
Shao, M.3
Sasaki, K.4
Vukmirovic, M.B.5
Zhang, J.6
Marinkovic, N.S.7
Liu, P.8
Frenkel, A.I.9
Adzic, R.R.10
-
13
-
-
0346292537
-
General Model for Water Monomer Adsorption on Close-Packed Transition and Noble Metal Surfaces
-
Michaelides, A.; Ranea, V. A.; de Andres, P. L.; King, D. A. General Model for Water Monomer Adsorption on Close-Packed Transition and Noble Metal Surfaces Phys. Rev. Lett. 2003, 90, 216102
-
(2003)
Phys. Rev. Lett.
, vol.90
, pp. 216102
-
-
Michaelides, A.1
Ranea, V.A.2
De Andres, P.L.3
King, D.A.4
-
14
-
-
14844316999
-
Novel Water Overlayer Growth on Pd(111) Characterized with Scanning Tunneling Microscopy and Density Functional Theory
-
Cerdá, J.; Michaelides, A.; Bocquet, M.-L.; Feibelman, P. J.; Mitsui, T.; Rose, M.; Fomin, E.; Salmeron, M. Novel Water Overlayer Growth on Pd(111) Characterized with Scanning Tunneling Microscopy and Density Functional Theory Phys. Rev. Lett. 2004, 93, 116101
-
(2004)
Phys. Rev. Lett.
, vol.93
, pp. 116101
-
-
Cerdá, J.1
Michaelides, A.2
Bocquet, M.-L.3
Feibelman, P.J.4
Mitsui, T.5
Rose, M.6
Fomin, E.7
Salmeron, M.8
-
15
-
-
34250190285
-
First Principle Study of Ethanol Adsorption and Formation of Hydrogen Bond on Rh(111) Surface
-
Yang, M.-M.; Bao, X.-H.; Li, W.-X. First Principle Study of Ethanol Adsorption and Formation of Hydrogen Bond on Rh(111) Surface J. Chem. Phys. 2007, 111, 7403-7410
-
(2007)
J. Chem. Phys.
, vol.111
, pp. 7403-7410
-
-
Yang, M.-M.1
Bao, X.-H.2
Li, W.-X.3
-
16
-
-
68549122849
-
Ethanol Oxidation on Metal Oxide-Supported Platinum Catalysts
-
Petkovic, L. M.; Rashkeev, S. N.; Ginosar, D. M. Ethanol Oxidation on Metal Oxide-Supported Platinum Catalysts Catal. Today 2009, 147, 107-114
-
(2009)
Catal. Today
, vol.147
, pp. 107-114
-
-
Petkovic, L.M.1
Rashkeev, S.N.2
Ginosar, D.M.3
-
17
-
-
77957102439
-
Adsorption of Water Monomer and Clusters on Platinum(111) Terrace and Related Steps and Kinks I. Configurations, Energies, and Hydrogen Bonding
-
árnadóttir, L.; Stuve, E. M.; Jónsson, H. Adsorption of Water Monomer and Clusters on Platinum(111) Terrace and Related Steps and Kinks I. Configurations, Energies, and Hydrogen Bonding Surf. Sci. 2010, 604, 1978-1986
-
(2010)
Surf. Sci.
, vol.604
, pp. 1978-1986
-
-
Árnadóttir, L.1
Stuve, E.M.2
Jónsson, H.3
-
18
-
-
84870284045
-
Ethanol and Water Adsorption on Close-Packed 3 d, 4 d, and 5 d Transition-Metal Surfaces: A Density Functional Theory Investigation with Van der Waals Correction
-
Tereshchuk, P.; Da Silva, J. L. F. Ethanol and Water Adsorption on Close-Packed 3 d, 4 d, and 5 d Transition-Metal Surfaces: A Density Functional Theory Investigation with Van der Waals Correction J. Phys. Chem. C 2012, 116, 24695-24705
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 24695-24705
-
-
Tereshchuk, P.1
Da Silva, J.L.F.2
-
19
-
-
84866599157
-
Molecular Dynamics Simulation of the Interaction of Ethanol-Water Mixture with a Pt Surface
-
Kholmurodov, K.; Dushanov, E.; Yasuoka, K.; Khalil, H.; Galal, A.; Ahmed, S.; Sweilam, N.; Moharram, H. Molecular Dynamics Simulation of the Interaction of Ethanol-Water Mixture with a Pt Surface Nat. Sci. 2011, 3, 1011-1021
-
(2011)
Nat. Sci.
, vol.3
, pp. 1011-1021
-
-
Kholmurodov, K.1
Dushanov, E.2
Yasuoka, K.3
Khalil, H.4
Galal, A.5
Ahmed, S.6
Sweilam, N.7
Moharram, H.8
-
20
-
-
84870843702
-
Electrocatalysis: A Direct Alcohol Fuel Cell and Surface Science Perspective
-
Braunchweig, B.; Hibbitts, D.; Neurock, M.; Wieckowski, A. Electrocatalysis: A Direct Alcohol Fuel Cell and Surface Science Perspective Catal. Today 2013, 202, 197-209
-
(2013)
Catal. Today
, vol.202
, pp. 197-209
-
-
Braunchweig, B.1
Hibbitts, D.2
Neurock, M.3
Wieckowski, A.4
-
21
-
-
84872507916
-
On the Key Role of Hydroxyl Groups in Platinum-Catalysed Alcohol Oxidation in Aqueous Medium
-
Chibani, S.; Michel, C.; Delbecq, F.; Pinelb, C.; Besson, M. On the Key Role of Hydroxyl Groups in Platinum-Catalysed Alcohol Oxidation in Aqueous Medium Catal. Sci. Technol. 2013, 3, 339-350
-
(2013)
Catal. Sci. Technol.
, vol.3
, pp. 339-350
-
-
Chibani, S.1
Michel, C.2
Delbecq, F.3
Pinelb, C.4
Besson, M.5
-
22
-
-
23244460838
-
Atoms, Molecules, Solids, and Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation PW91 Reference
-
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 PW91 Reference 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
-
23
-
-
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
-
24
-
-
3142772097
-
On the Accuracy of DFT for Describing Hydrogen Bonds: Dependence on the Bond Directionality
-
Ireta, J.; Neugebauer, J.; Scheffler, M. On the Accuracy of DFT for Describing Hydrogen Bonds: Dependence on the Bond Directionality J. Phys. Chem. A 2004, 108, 5692-5698
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 5692-5698
-
-
Ireta, J.1
Neugebauer, J.2
Scheffler, M.3
-
26
-
-
0037435830
-
Adsorption of Xe Atoms on Metal Surfaces: New Insights from First-Principles Calculations
-
Da Silva, J. L. F.; Stampfl, C.; Scheffler, M. Adsorption of Xe Atoms on Metal Surfaces: New Insights from First-Principles Calculations Phys. Rev. Lett. 2003, 90, 066104
-
(2003)
Phys. Rev. Lett.
, vol.90
, pp. 066104
-
-
Da Silva, J.L.F.1
Stampfl, C.2
Scheffler, M.3
-
27
-
-
33749159249
-
Xe Adsorption on Metal Surfaces: First-Principles Investigations
-
Da Silva, J. L. F.; Stampfl, C.; Scheffler, M. Xe Adsorption on Metal Surfaces: First-Principles Investigations Phys. Rev. B 2005, 72, 075424
-
(2005)
Phys. Rev. B
, vol.72
, pp. 075424
-
-
Da Silva, J.L.F.1
Stampfl, C.2
Scheffler, M.3
-
28
-
-
37749010502
-
1/2 R 30: An All-Electron Density-Functional Theory Study
-
1/2 R 30: An All-Electron Density-Functional Theory Study Phys. Rev. B 2007, 77, 045401
-
(2007)
Phys. Rev. B
, vol.77
, pp. 045401
-
-
Da Silva, J.L.F.1
Stampfl, C.2
-
29
-
-
34547565986
-
Nature of Xenon Adsorption on Graphite: On-top Versus Hollow Site Preference
-
Da Silva, J. L. F.; Stampfl, C. Nature of Xenon Adsorption on Graphite: On-top Versus Hollow Site Preference Phys. Rev. B 2007, 76, 085301
-
(2007)
Phys. Rev. B
, vol.76
, pp. 085301
-
-
Da Silva, J.L.F.1
Stampfl, C.2
-
30
-
-
77954820919
-
Density Functional Theory with Nonlocal Correlation: A Key to the Solution of the CO Adsorption
-
Lazić, P.; Alaei, M.; Atodiresei, N.; Caciuc, V.; Brako, R.; Blügel, S. Density Functional Theory with Nonlocal Correlation: A Key to the Solution of the CO Adsorption Phys. Rev. B 2010, 81, 045401
-
(2010)
Phys. Rev. B
, vol.81
, pp. 045401
-
-
Lazić, P.1
Alaei, M.2
Atodiresei, N.3
Caciuc, V.4
Brako, R.5
Blügel, S.6
-
31
-
-
77953607324
-
Adsorption of Small Aromatic Molecules on the (111) Surfaces of Noble Metals: A Density Functional Theory Study with Semiempirical Corrections for Dispersion Effects
-
Tonigold, K.; Groß, A. Adsorption of Small Aromatic Molecules on the (111) Surfaces of Noble Metals: A Density Functional Theory Study with Semiempirical Corrections for Dispersion Effects J. Chem. Phys. 2010, 132, 224701
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 224701
-
-
Tonigold, K.1
Groß, A.2
-
32
-
-
84871062092
-
Benzene Adsorbed on Metals: Concerted Effect of Covalency and Van der Waals Bonding
-
Liu, W.; Carrasco, J.; Santra, B.; Michaelides, A.; Scheffler, M.; Tkatchenko, A. Benzene Adsorbed on Metals: Concerted Effect of Covalency and Van der Waals Bonding Phys. Rev. B 2012, 86, 245405
-
(2012)
Phys. Rev. B
, vol.86
, pp. 245405
-
-
Liu, W.1
Carrasco, J.2
Santra, B.3
Michaelides, A.4
Scheffler, M.5
Tkatchenko, A.6
-
33
-
-
84862206724
-
Benchmark Assessment of the Accuracy of Several Van der Waals Density Functionals
-
Vydrov, O. A.; Voorhis, T. V. Benchmark Assessment of the Accuracy of Several Van der Waals Density Functionals J. Chem. Theory Comput. 2012, 8, 1929-1934
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 1929-1934
-
-
Vydrov, O.A.1
Voorhis, T.V.2
-
34
-
-
33750559983
-
Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction
-
Grimme, S. Semiempirical GGA-Type Density Functional Constructed with a Long-Range Dispersion Correction J. Comput. Chem. 2006, 27, 1787-1799
-
(2006)
J. Comput. Chem.
, vol.27
, pp. 1787-1799
-
-
Grimme, S.1
-
35
-
-
77951680464
-
A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu
-
Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate Ab Initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132, 154104
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 154104
-
-
Grimme, S.1
Antony, J.2
Ehrlich, S.3
Krieg, H.4
-
36
-
-
78049495810
-
Improved Description of the Structure of Molecular and Layered Crystals: Ab initio DFT Calculations with Van der Waals Corrections
-
BucÌko, T.; Hafner, J.; LeÌbegue, S.; ángyán, J. G. Improved Description of the Structure of Molecular and Layered Crystals: Ab initio DFT Calculations with Van der Waals Corrections J. Phys. Chem. A 2010, 114, 11814-11824
-
(2010)
J. Phys. Chem. A
, vol.114
, pp. 11814-11824
-
-
Bucìko, T.1
Hafner, J.2
Leìbegue, S.3
Ángyán, J.G.4
-
37
-
-
84861653155
-
Encapsulation of Small Magnetic Clusters in Fullerene Cages: A Density Functional Theory Investigation within Van der Waals Corrections
-
Tereshchuk, P.; Da Silva, J. L. F. Encapsulation of Small Magnetic Clusters in Fullerene Cages: A Density Functional Theory Investigation within Van der Waals Corrections Phys. Rev. B 2012, 85, 195461
-
(2012)
Phys. Rev. B
, vol.85
, pp. 195461
-
-
Tereshchuk, P.1
Da Silva, J.L.F.2
-
38
-
-
25744460922
-
Projector Augmented-Wave Method
-
Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
-
(1994)
Phys. Rev. B
, vol.50
, pp. 17953-17979
-
-
Blöchl, P.E.1
-
39
-
-
0011236321
-
From Ultrasoft Pseudopotentials to the Projector Agumented-Wave Method
-
Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Agumented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
-
(1999)
Phys. Rev. B
, vol.59
, pp. 1758-1775
-
-
Kresse, G.1
Joubert, D.2
-
40
-
-
35949007146
-
Ab Initio Molecular Dynamics for Open-Shell Transition Metals
-
Kresse, G.; Hafner, J. Ab Initio Molecular Dynamics for Open-Shell Transition Metals Phys. Rev. B 1993, 48, 13115-13126
-
(1993)
Phys. Rev. B
, vol.48
, pp. 13115-13126
-
-
Kresse, G.1
Hafner, J.2
-
41
-
-
2442537377
-
Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using Plane-Wave Basis Set
-
Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using 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
-
43
-
-
31644435199
-
Converged Properties of Clean Metal Surfaces by All-Electron First-Principles Calculations
-
Da Silva, J. L. F.; Stampfl, C.; Scheffler, M. Converged Properties of Clean Metal Surfaces by All-Electron First-Principles Calculations Surf. Sci. 2006, 600, 703-715
-
(2006)
Surf. Sci.
, vol.600
, pp. 703-715
-
-
Da Silva, J.L.F.1
Stampfl, C.2
Scheffler, M.3
-
44
-
-
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 2009, 79, 085104
-
(2009)
Phys. Rev. B
, vol.79
, pp. 085104
-
-
Haas, P.1
Tran, F.2
Blaha, P.3
-
45
-
-
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
-
46
-
-
33748264793
-
Water Adsorption on Metal Surfaces: A General Picture from Density Functional Theory Studies
-
Meng, S.; Wang, E. G.; Gao, S. Water Adsorption on Metal Surfaces: a General Picture from Density Functional Theory Studies Phys. Rev. B 2004, 69, 195404
-
(2004)
Phys. Rev. B
, vol.69
, pp. 195404
-
-
Meng, S.1
Wang, E.G.2
Gao, S.3
-
47
-
-
33750176999
-
Density Functional Theory Simulations of Water/Metal Interfaces: Waltzing Waters, a Novel 2D Ice Phase, and More
-
Michaelides, A. Density Functional Theory Simulations of Water/Metal Interfaces: Waltzing Waters, a Novel 2D Ice Phase, and More Appl. Phys. A: Mater. Sci. Process. 2006, 85, 415-425
-
(2006)
Appl. Phys. A: Mater. Sci. Process.
, vol.85
, pp. 415-425
-
-
Michaelides, A.1
-
48
-
-
69549088663
-
Water Adsorption and the Wetting of Metal Surfaces
-
Hodgson, A.; Haq, S. Water Adsorption and the Wetting of Metal Surfaces Surf. Sci. Rep. 2009, 64, 381-451
-
(2009)
Surf. Sci. Rep.
, vol.64
, pp. 381-451
-
-
Hodgson, A.1
Haq, S.2
-
49
-
-
77954556671
-
Pentagons and Heptagons in the First Water Layer on Pt(111)
-
Nie, S.; Feibelman, P. J.; Bartelt, N. C.; Thurmer, K. Pentagons and Heptagons in the First Water Layer on Pt(111) Phys. Rev. Lett. 2010, 105, 026102
-
(2010)
Phys. Rev. Lett.
, vol.105
, pp. 026102
-
-
Nie, S.1
Feibelman, P.J.2
Bartelt, N.C.3
Thurmer, K.4
-
50
-
-
50249123916
-
Comprehensive Mechanism and Structure-Sensitivity of Ethanol Oxidation on Platinum: New Transition-State Searching Method for Resolving the Complex Reaction Network
-
Wang, H.-F.; Liu, Z.-P. Comprehensive Mechanism and Structure-Sensitivity of Ethanol Oxidation on Platinum: New Transition-State Searching Method for Resolving the Complex Reaction Network J. Am. Chem. Soc. 2008, 130, 10996-11004
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 10996-11004
-
-
Wang, H.-F.1
Liu, Z.-P.2
-
51
-
-
0038335479
-
DFT Studies for Cleavage of C-C and C-O Bonds in Surface Species Derived from Ethanol on Pt(111)
-
Alcala, R.; Mavrikakis, M.; Dumesic, J. A. DFT Studies for Cleavage of C-C and C-O Bonds in Surface Species Derived from Ethanol on Pt(111) J. Catal. 2003, 218, 178-190
-
(2003)
J. Catal.
, vol.218
, pp. 178-190
-
-
Alcala, R.1
Mavrikakis, M.2
Dumesic, J.A.3
-
52
-
-
0030181184
-
Water Dissociation on Pt(111) and (100) Anodes: Molecular Orbital Theory
-
Seong, S.; Anderson, A. B. Water Dissociation on Pt(111) and (100) Anodes: Molecular Orbital Theory J. Phys. Chem. 1996, 100, 11744
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 11744
-
-
Seong, S.1
Anderson, A.B.2
-
53
-
-
0037203453
-
Structure and Bonding of Water on Pt(111)
-
Ogasawara, H.; Brena, B.; Nordlund, D.; Nyberg, M.; Pelmenschikov, A.; Pettersson, L. G. M.; Nilsson, A. Structure and Bonding of Water on Pt(111) Phys. Rev. Lett. 2002, 89, 276102
-
(2002)
Phys. Rev. Lett.
, vol.89
, pp. 276102
-
-
Ogasawara, H.1
Brena, B.2
Nordlund, D.3
Nyberg, M.4
Pelmenschikov, A.5
Pettersson, L.G.M.6
Nilsson, A.7
-
54
-
-
22944480240
-
Ab Initio Studies of a Water Layer at Transition Metal Surfaces
-
Vassilev, P.; van Santen, R. A.; Koper, M. T. M. Ab Initio Studies of a Water Layer at Transition Metal Surfaces J. Chem. Phys. 2005, 122, 054701
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 054701
-
-
Vassilev, P.1
Van Santen, R.A.2
Koper, M.T.M.3
-
55
-
-
0000584854
-
High-Density Amorphous Ice. IV. Raman Spectrum of the Uncoupled O-H and O-D Oscillators
-
Klug, D. D.; Mishima, O.; Whalley, E. High-Density Amorphous Ice. IV. Raman Spectrum of the Uncoupled O-H and O-D Oscillators J. Chem. Phys. 1987, 86, 5323-5328
-
(1987)
J. Chem. Phys.
, vol.86
, pp. 5323-5328
-
-
Klug, D.D.1
Mishima, O.2
Whalley, E.3
-
56
-
-
0032533123
-
Hydrogen Bonding in Glassy Liquid Water from Raman Spectroscopic Studies
-
Tulk, C. A.; Klug, D. D.; Branderhorst, R.; Sharpe, P.; Ripmeester, J. A. Hydrogen Bonding in Glassy Liquid Water from Raman Spectroscopic Studies J. Chem. Phys. 1998, 109, 8478-8484
-
(1998)
J. Chem. Phys.
, vol.109
, pp. 8478-8484
-
-
Tulk, C.A.1
Klug, D.D.2
Branderhorst, R.3
Sharpe, P.4
Ripmeester, J.A.5
-
57
-
-
77954728182
-
Insight into the Performance of GGA Functionals for Solid-State Calculations
-
Haas, P.; Tran, F.; Blaha, P.; Schwarz, K.; Laskowski, R. Insight into the Performance of GGA Functionals for Solid-State Calculations Phys. Rev. B 2009, 80, 195109
-
(2009)
Phys. Rev. B
, vol.80
, pp. 195109
-
-
Haas, P.1
Tran, F.2
Blaha, P.3
Schwarz, K.4
Laskowski, R.5
-
58
-
-
1542411499
-
Theoretical Study of n-Alkane Adsorption on Metal Surfaces
-
Morikawa, Y.; Ishii, H.; Seki, K. Theoretical Study of n-Alkane Adsorption on Metal Surfaces Phys. Rev. B 2004, 69, 041403
-
(2004)
Phys. Rev. B
, vol.69
, pp. 041403
-
-
Morikawa, Y.1
Ishii, H.2
Seki, K.3
-
59
-
-
0017556846
-
The Work Function of the Elements and its Periodicity
-
Michaelson, H. B. The Work Function of the Elements and its Periodicity J. Appl. Phys. 1977, 48, 4729-4733
-
(1977)
J. Appl. Phys.
, vol.48
, pp. 4729-4733
-
-
Michaelson, H.B.1
-
61
-
-
0012655943
-
-
Springer-Verlag: Berlin
-
Zeppenfeld, P. Physics of Covered Solid Surfaces, Landolt-Börnstein, New Series, Group III, Vol. 42: Numerical Data and Functional Relationships in Science and Technology, SubVol. A: Adsorbed Layers on Surfaces; Springer-Verlag: Berlin, 2001; p 67.
-
(2001)
Physics of Covered Solid Surfaces, Landolt-Börnstein, New Series, Group III, Vol. 42: Numerical Data and Functional Relationships in Science and Technology, SubVol. A: Adsorbed Layers on Surfaces
, pp. 67
-
-
Zeppenfeld, P.1
-
62
-
-
84867266670
-
Structure and Stability of Weakly Chemisorbed Ethene Adsorbed on Low-Index Cu Surfaces: Performance of Density Functionals with Van der Waals Interactions
-
Hanke, F.; Dyer, M. S.; Björk, J.; Persson, M. Structure and Stability of Weakly Chemisorbed Ethene Adsorbed on Low-Index Cu Surfaces: Performance of Density Functionals with Van der Waals Interactions J. Phys.: Condens. Matter 2012, 24, 424217
-
(2012)
J. Phys.: Condens. Matter
, vol.24
, pp. 424217
-
-
Hanke, F.1
Dyer, M.S.2
Björk, J.3
Persson, M.4
-
63
-
-
77954070310
-
Van der Waals Interactions between Organic Adsorbates and at Organic-Inorganic Interfaces
-
Tkatchenko, A.; Romaner, L.; Hofmann, O. T.; Zojer, E.; Ambrosch-Draxl, C.; Scheffler, M. van der Waals Interactions between Organic Adsorbates and at Organic-Inorganic Interfaces MRS Bull. 2010, 35, 435-442
-
(2010)
MRS Bull.
, vol.35
, pp. 435-442
-
-
Tkatchenko, A.1
Romaner, L.2
Hofmann, O.T.3
Zojer, E.4
Ambrosch-Draxl, C.5
Scheffler, M.6
-
64
-
-
0035909763
-
ReaxFF: A Reactive Force Field for Hydrocarbons
-
van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A. ReaxFF: A Reactive Force Field for Hydrocarbons J. Phys. Chem. A 2001, 105, 9396-9409
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 9396-9409
-
-
Van Duin, A.C.T.1
Dasgupta, S.2
Lorant, F.3
Goddard, W.A.4
-
65
-
-
13444288029
-
Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes
-
Nielson, K. D.; van Duin, A. C. T.; Oxgaard, J.; Deng, W.-Q.; Goddard, W. A. Development of the ReaxFF Reactive Force Field for Describing Transition Metal Catalyzed Reactions, with Application to the Initial Stages of the Catalytic Formation of Carbon Nanotubes J. Phys. Chem. A 2005, 109, 493-499
-
(2005)
J. Phys. Chem. A
, vol.109
, pp. 493
-
-
Nielson, K.D.1
Van Duin, A.C.T.2
Oxgaard, J.3
Deng, W.-Q.4
Goddard, W.A.5
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