-
2
-
-
84867730223
-
Towards Chemically Accurate Simulation of Molecule-Surface Reactions
-
Kroes, G.-J. Towards Chemically Accurate Simulation of Molecule-Surface Reactions Phys. Chem. Chem. Phys. 2012, 14, 14966-14981 10.1039/c2cp42471a
-
(2012)
Phys. Chem. Chem. Phys.
, vol.14
, pp. 14966-14981
-
-
Kroes, G.-J.1
-
4
-
-
62249165788
-
State-Resolve Probes of Methane Dissociation Dynamics
-
Juurlink, L. B. F.; Killelea, D. R.; Utz, A. L. State-Resolve Probes of Methane Dissociation Dynamics Prog. Surf. Sci. 2009, 84, 69-134 10.1016/j.progsurf.2009.01.001
-
(2009)
Prog. Surf. Sci.
, vol.84
, pp. 69-134
-
-
Juurlink, L.B.F.1
Killelea, D.R.2
Utz, A.L.3
-
5
-
-
84887132362
-
Quantum-State Resolved Gas/Surface Reaction Dynamics Experiments
-
Díez Muiño, R. Busnengo, H. F. Springer, Heidelberg
-
Beck, R. D.; Utz, A. L. Quantum-State Resolved Gas/Surface Reaction Dynamics Experiments. In Dynamics of Gas-Surface Interactions; Díez Muiño, R.; Busnengo, H. F., Eds.; Springer, Heidelberg, 2013.
-
(2013)
Dynamics of Gas-Surface Interactions
-
-
Beck, R.D.1
Utz, A.L.2
-
6
-
-
84908052478
-
Dissociative Chemisorption of Methane on Ni and Pt Surfaces: Mode-Specific Chemistry and the Effects of Lattice Motion
-
Nave, S.; Tiwari, A. K.; Jackson, B. Dissociative Chemisorption of Methane on Ni and Pt Surfaces: Mode-Specific Chemistry and the Effects of Lattice Motion J. Phys. Chem. A 2014, 118, 9615-9631 10.1021/jp5063644
-
(2014)
J. Phys. Chem. A
, vol.118
, pp. 9615-9631
-
-
Nave, S.1
Tiwari, A.K.2
Jackson, B.3
-
7
-
-
84976506715
-
Quantum Dynamics of Polyatomic Dissociative Chemisorption on Transition Metal Surfaces: Mode Specificity and Bond Selectivity
-
Jiang, B.; Yang, M.; Xie, D.; Guo, H. Quantum Dynamics of Polyatomic Dissociative Chemisorption on Transition Metal Surfaces: Mode Specificity and Bond Selectivity Chem. Soc. Rev. 2016, 10.1039/C5CS00360A
-
(2016)
Chem. Soc. Rev.
-
-
Jiang, B.1
Yang, M.2
Xie, D.3
Guo, H.4
-
8
-
-
84900338543
-
Vibrationally Promoted Dissociation of Water on Ni(111)
-
Hundt, P. M.; Jiang, B.; van Reijzen, M.; Guo, H.; Beck, R. D. Vibrationally Promoted Dissociation of Water on Ni(111) Science 2014, 344, 504-507 10.1126/science.1251277
-
(2014)
Science
, vol.344
, pp. 504-507
-
-
Hundt, P.M.1
Jiang, B.2
Van Reijzen, M.3
Guo, H.4
Beck, R.D.5
-
10
-
-
84873592687
-
Vibrationally Mediated Bond Selective Dissociative Chemisorption of HOD on Cu(111)
-
Jiang, B.; Xie, D.; Guo, H. Vibrationally Mediated Bond Selective Dissociative Chemisorption of HOD on Cu(111) Chem. Sci. 2013, 4, 503-508 10.1039/C2SC21393A
-
(2013)
Chem. Sci.
, vol.4
, pp. 503-508
-
-
Jiang, B.1
Xie, D.2
Guo, H.3
-
11
-
-
84871210384
-
Perspective: Nonadiabatic Dynamics Theory
-
Tully, J. C. Perspective: Nonadiabatic Dynamics Theory J. Chem. Phys. 2012, 137, 22A301 10.1063/1.4757762
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 22A301
-
-
Tully, J.C.1
-
12
-
-
84926467241
-
The Dynamics of Molecular Interactions and Chemical Reactions at Metal Surfaces: Testing the Foundations of Theory
-
Golibrzuch, K.; Bartels, N.; Auerbach, D. J.; Wodtke, A. M. The Dynamics of Molecular Interactions and Chemical Reactions at Metal Surfaces: Testing the Foundations of Theory Annu. Rev. Phys. Chem. 2015, 66, 399-425 10.1146/annurev-physchem-040214-121958
-
(2015)
Annu. Rev. Phys. Chem.
, vol.66
, pp. 399-425
-
-
Golibrzuch, K.1
Bartels, N.2
Auerbach, D.J.3
Wodtke, A.M.4
-
13
-
-
33746876779
-
Vibrational Energy Transfer of CO/Cu(100): Nonadiabatic Vibration/Electron Coupling
-
Morin, M.; Levinos, N. J.; Harris, A. L. Vibrational Energy Transfer of CO/Cu(100): Nonadiabatic Vibration/Electron Coupling J. Chem. Phys. 1992, 96, 3950 10.1063/1.461897
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 3950
-
-
Morin, M.1
Levinos, N.J.2
Harris, A.L.3
-
14
-
-
0034613340
-
Vibrational Promotion of Electron Transfer
-
Huang, Y.; Rettner, C. T.; Auerbach, D. J.; Wodtke, A. M. Vibrational Promotion of Electron Transfer Science 2000, 290, 111-114 10.1126/science.290.5489.111
-
(2000)
Science
, vol.290
, pp. 111-114
-
-
Huang, Y.1
Rettner, C.T.2
Auerbach, D.J.3
Wodtke, A.M.4
-
15
-
-
13444263573
-
Conversion of Large-Amplitude Vibration to Electron Excitation at a Metal Surface
-
White, J. D.; Chen, J.; Matsiev, D.; Auerbach, D. J.; Wodtke, A. M. Conversion of Large-Amplitude Vibration to Electron Excitation at a Metal Surface Nature 2005, 433, 503-505 10.1038/nature03213
-
(2005)
Nature
, vol.433
, pp. 503-505
-
-
White, J.D.1
Chen, J.2
Matsiev, D.3
Auerbach, D.J.4
Wodtke, A.M.5
-
16
-
-
33645681300
-
2 from a Metal Surface Is Electronically Adiabatic
-
2 from a Metal Surface Is Electronically Adiabatic Science 2006, 312, 86-89 10.1126/science.1123057
-
(2006)
Science
, vol.312
, pp. 86-89
-
-
Nieto, P.1
Pijper, E.2
Barredo, D.3
Laurent, G.4
Olsen, R.5
Baerends, E.J.6
Kroes, G.-J.7
Farias, D.8
-
17
-
-
33644861096
-
2 on Ru(0001)
-
2 on Ru(0001) Phys. Rev. Lett. 2006, 96, 096102 10.1103/PhysRevLett.96.096102
-
(2006)
Phys. Rev. Lett.
, vol.96
, pp. 096102
-
-
Díaz, C.1
Vincent, J.K.2
Krishnamohan, G.P.3
Olsen, R.A.4
Kroes, G.J.5
Honkala, K.6
Nørskov, J.K.7
-
18
-
-
72449130525
-
Methane Dissociation on Ni(111): A New Understanding of the Lattice Effect
-
Tiwari, A. K.; Nave, S.; Jackson, B. Methane Dissociation on Ni(111): A New Understanding of the Lattice Effect Phys. Rev. Lett. 2009, 103, 253201 10.1103/PhysRevLett.103.253201
-
(2009)
Phys. Rev. Lett.
, vol.103
, pp. 253201
-
-
Tiwari, A.K.1
Nave, S.2
Jackson, B.3
-
19
-
-
84880017093
-
Mode Selectivity in Methane Dissociative Chemisorption on Ni(111)
-
Jiang, B.; Liu, R.; Li, J.; Xie, D.; Yang, M.; Guo, H. Mode Selectivity in Methane Dissociative Chemisorption on Ni(111) Chem. Sci. 2013, 4, 3249-3254 10.1039/c3sc51040a
-
(2013)
Chem. Sci.
, vol.4
, pp. 3249-3254
-
-
Jiang, B.1
Liu, R.2
Li, J.3
Xie, D.4
Yang, M.5
Guo, H.6
-
20
-
-
84950141232
-
The Dissociative Chemisorption of Water on Ni(111): Mode- and Bond-Selective Chemistry on Metal Surfaces
-
Farjamnia, A.; Jackson, B. The Dissociative Chemisorption of Water on Ni(111): Mode- and Bond-Selective Chemistry on Metal Surfaces J. Chem. Phys. 2015, 142, 234705 10.1063/1.4922625
-
(2015)
J. Chem. Phys.
, vol.142
, pp. 234705
-
-
Farjamnia, A.1
Jackson, B.2
-
21
-
-
41449116791
-
Role of Electron-Hole Pair Excitations in the Dissociative Adsorption of Diatomic Molecules on Metal Surfaces
-
Juaristi, J. I.; Alducin, M.; Díez Muiño, R.; Busnengo, H. F.; Salin, A. Role of Electron-Hole Pair Excitations in the Dissociative Adsorption of Diatomic Molecules on Metal Surfaces Phys. Rev. Lett. 2008, 100, 116102 10.1103/PhysRevLett.100.116102
-
(2008)
Phys. Rev. Lett.
, vol.100
, pp. 116102
-
-
Juaristi, J.I.1
Alducin, M.2
Díez Muiño, R.3
Busnengo, H.F.4
Salin, A.5
-
22
-
-
84884305406
-
On the Role of Electronic Friction for Dissociative Adsorption and Scattering of Hydrogen Molecules at a Ru(0001) Surface
-
Füchsel, G.; Schimka, S.; Saalfrank, P. On the Role of Electronic Friction for Dissociative Adsorption and Scattering of Hydrogen Molecules at a Ru(0001) Surface J. Phys. Chem. A 2013, 117, 8761-8769 10.1021/jp403860p
-
(2013)
J. Phys. Chem. A
, vol.117
, pp. 8761-8769
-
-
Füchsel, G.1
Schimka, S.2
Saalfrank, P.3
-
23
-
-
34547853977
-
How Adiabatic Is Activated Adsorption/Associative Desorption?
-
Luntz, A. C.; Persson, M. How Adiabatic Is Activated Adsorption/Associative Desorption? J. Chem. Phys. 2005, 123, 074704 10.1063/1.2000249
-
(2005)
J. Chem. Phys.
, vol.123
, pp. 074704
-
-
Luntz, A.C.1
Persson, M.2
-
24
-
-
4244194124
-
Nonadiabatic Effects in Hydrogen Diffusion in Metals
-
Li, Y.; Wahnström, G. Nonadiabatic Effects in Hydrogen Diffusion in Metals Phys. Rev. Lett. 1992, 68, 3444-3447 10.1103/PhysRevLett.68.3444
-
(1992)
Phys. Rev. Lett.
, vol.68
, pp. 3444-3447
-
-
Li, Y.1
Wahnström, G.2
-
25
-
-
36449007101
-
Molecular Dynamics with Electronic Frictions
-
Head-Gordon, M.; Tully, J. C. Molecular Dynamics with Electronic Frictions J. Chem. Phys. 1995, 103, 10137-10145 10.1063/1.469915
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 10137-10145
-
-
Head-Gordon, M.1
Tully, J.C.2
-
26
-
-
0000705352
-
Dynamics of Gas-Surface Interactions: 3D Generalized Langevin Model Applied to Fcc and Bcc Surfaces
-
Tully, J. C. Dynamics of Gas-Surface Interactions: 3D Generalized Langevin Model Applied to Fcc and Bcc Surfaces J. Chem. Phys. 1980, 73, 1975 10.1063/1.440287
-
(1980)
J. Chem. Phys.
, vol.73
, pp. 1975
-
-
Tully, J.C.1
-
27
-
-
84897911540
-
Electronic Friction Dominates Hydrogen Hot-Atom Relaxation on Pd(100)
-
Blanco-Rey, M.; Juaristi, J. I.; Díez Muiño, R.; Busnengo, H. F.; Kroes, G. J.; Alducin, M. Electronic Friction Dominates Hydrogen Hot-Atom Relaxation on Pd(100) Phys. Rev. Lett. 2014, 112, 103203 10.1103/PhysRevLett.112.103203
-
(2014)
Phys. Rev. Lett.
, vol.112
, pp. 103203
-
-
Blanco-Rey, M.1
Juaristi, J.I.2
Díez Muiño, R.3
Busnengo, H.F.4
Kroes, G.J.5
Alducin, M.6
-
28
-
-
84919609108
-
Vibrational Lifetimes of Hydrogen on Lead Films: An Ab Initio Molecular Dynamics with Electronic Friction (AIMDEF) Study
-
Saalfrank, P.; Juaristi, J. I.; Alducin, M.; Blanco-Rey, M.; Díez Muiño, R. Vibrational Lifetimes of Hydrogen on Lead Films: An Ab Initio Molecular Dynamics with Electronic Friction (AIMDEF) Study J. Chem. Phys. 2014, 141, 234702 10.1063/1.4903309
-
(2014)
J. Chem. Phys.
, vol.141
, pp. 234702
-
-
Saalfrank, P.1
Juaristi, J.I.2
Alducin, M.3
Blanco-Rey, M.4
Díez Muiño, R.5
-
29
-
-
84906070879
-
Ab Initio Molecular Dynamics Calculations on Scattering of Hyperthermal H Atoms from Cu(111) and Au(111)
-
Kroes, G.-J.; Pavanello, M.; Blanco-Rey, M.; Alducin, M.; Auerbach, D. J. Ab Initio Molecular Dynamics Calculations on Scattering of Hyperthermal H Atoms from Cu(111) and Au(111) J. Chem. Phys. 2014, 141, 054705 10.1063/1.4891483
-
(2014)
J. Chem. Phys.
, vol.141
, pp. 054705
-
-
Kroes, G.-J.1
Pavanello, M.2
Blanco-Rey, M.3
Alducin, M.4
Auerbach, D.J.5
-
30
-
-
84929590703
-
Dynamics of Water Dissociative Chemisorption on Ni(111): Effects of Impact Sites and Incident Angles
-
Jiang, B.; Guo, H. Dynamics of Water Dissociative Chemisorption on Ni(111): Effects of Impact Sites and Incident Angles Phys. Rev. Lett. 2015, 114, 166101 10.1103/PhysRevLett.114.166101
-
(2015)
Phys. Rev. Lett.
, vol.114
, pp. 166101
-
-
Jiang, B.1
Guo, H.2
-
31
-
-
0019545816
-
Density Functional Calculation of Stopping Power of an Electron Gas for Slow Ions
-
Echenique, P. M.; Nieminen, R. M.; Ritchie, R. H. Density Functional Calculation of Stopping Power of an Electron Gas for Slow Ions Solid State Commun. 1981, 37, 779-781 10.1016/0038-1098(81)91173-X
-
(1981)
Solid State Commun.
, vol.37
, pp. 779-781
-
-
Echenique, P.M.1
Nieminen, R.M.2
Ritchie, R.H.3
-
32
-
-
0000564878
-
Nonlinear Stopping Power of an Electron Gas for Slow Ions
-
Echenique, P. M.; Nieminen, R. M.; Ashley, J. C.; Ritchie, R. H. Nonlinear Stopping Power of an Electron Gas for Slow Ions Phys. Rev. A: At., Mol., Opt. Phys. 1986, 33, 897-904 10.1103/PhysRevA.33.897
-
(1986)
Phys. Rev. A: At., Mol., Opt. Phys.
, vol.33
, pp. 897-904
-
-
Echenique, P.M.1
Nieminen, R.M.2
Ashley, J.C.3
Ritchie, R.H.4
-
33
-
-
69549108032
-
Selective Subsurface Absorption of Hydrogen in Palladium Using Laser Distillation
-
Tremblay, J. C.; Saalfrank, P. Selective Subsurface Absorption of Hydrogen in Palladium Using Laser Distillation J. Chem. Phys. 2009, 131, 084716 10.1063/1.3212695
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 084716
-
-
Tremblay, J.C.1
Saalfrank, P.2
-
34
-
-
80051954285
-
2 on Pd(100): Exciting or Not?
-
2 on Pd(100): Exciting or Not? New J. Phys. 2011, 13, 085010 10.1088/1367-2630/13/8/085010
-
(2011)
New J. Phys.
, vol.13
, pp. 085010
-
-
Meyer, J.1
Reuter, K.2
-
35
-
-
84865165543
-
2 Scattered from Cu(111): Adiabatic Versus Non-Adiabatic Dynamics
-
2 Scattered from Cu(111): Adiabatic Versus Non-Adiabatic Dynamics J. Chem. Phys. 2012, 137, 064707 10.1063/1.4742907
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 064707
-
-
Muzas, A.S.1
Juaristi, J.I.2
Alducin, M.3
Muiño, R.D.4
Kroes, G.J.5
Díaz, C.6
-
36
-
-
84857584905
-
Competition between Electron and Phonon Excitations in the Scattering of Nitrogen Atoms and Molecules off Tungsten and Silver Metal Surfaces
-
Martin-Gondre, L.; Alducin, M.; Bocan, G. A.; Díez Muiño, R.; Juaristi, J. I. Competition between Electron and Phonon Excitations in the Scattering of Nitrogen Atoms and Molecules Off Tungsten and Silver Metal Surfaces Phys. Rev. Lett. 2012, 108, 096101 10.1103/PhysRevLett.108.096101
-
(2012)
Phys. Rev. Lett.
, vol.108
, pp. 096101
-
-
Martin-Gondre, L.1
Alducin, M.2
Bocan, G.A.3
Díez Muiño, R.4
Juaristi, J.I.5
-
37
-
-
84942903489
-
An Accurate Full-Dimensional Potential Energy Surface for H-Au(111): Importance of Nonadiabatic Electronic Excitation in Energy Transfer and Adsorption
-
Janke, S. M.; Auerbach, D. J.; Wodtke, A. M.; Kandratsenka, A. An Accurate Full-Dimensional Potential Energy Surface for H-Au(111): Importance of Nonadiabatic Electronic Excitation in Energy Transfer and Adsorption J. Chem. Phys. 2015, 143, 124708 10.1063/1.4931669
-
(2015)
J. Chem. Phys.
, vol.143
, pp. 124708
-
-
Janke, S.M.1
Auerbach, D.J.2
Wodtke, A.M.3
Kandratsenka, A.4
-
38
-
-
4243710074
-
Electronic Damping of Adsorbate Vibrations on Metal Surfaces
-
Persson, M.; Hellsing, B. Electronic Damping of Adsorbate Vibrations on Metal Surfaces Phys. Rev. Lett. 1982, 49, 662-665 10.1103/PhysRevLett.49.662
-
(1982)
Phys. Rev. Lett.
, vol.49
, pp. 662-665
-
-
Persson, M.1
Hellsing, B.2
-
39
-
-
0000331323
-
Electronic Damping of Atomic and Molecular Vibrations at Metal Surfaces
-
Hellsing, B.; Persson, M. Electronic Damping of Atomic and Molecular Vibrations at Metal Surfaces Phys. Scr. 1984, 29, 360 10.1088/0031-8949/29/4/014
-
(1984)
Phys. Scr.
, vol.29
, pp. 360
-
-
Hellsing, B.1
Persson, M.2
-
40
-
-
36449000392
-
Vibrational Relaxation on Metal Surfaces: Molecular-Orbital Theory and Application to CO/Cu(100)
-
Head-Gordon, M.; Tully, J. C. Vibrational Relaxation on Metal Surfaces: Molecular-Orbital Theory and Application to CO/Cu(100) J. Chem. Phys. 1992, 96, 3939-3949 10.1063/1.461896
-
(1992)
J. Chem. Phys.
, vol.96
, pp. 3939-3949
-
-
Head-Gordon, M.1
Tully, J.C.2
-
42
-
-
84938813558
-
Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation
-
Rittmeyer, S. P.; Meyer, J.; Juaristi, J. I.; Reuter, K. Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation Phys. Rev. Lett. 2015, 115, 046102 10.1103/PhysRevLett.115.046102
-
(2015)
Phys. Rev. Lett.
, vol.115
, pp. 046102
-
-
Rittmeyer, S.P.1
Meyer, J.2
Juaristi, J.I.3
Reuter, K.4
-
43
-
-
0000982623
-
Atoms Embedded in an Electron Gas: Phase Shifts and Cross Sections
-
Puska, M. J.; Nieminen, R. M. Atoms Embedded in an Electron Gas: Phase Shifts and Cross Sections Phys. Rev. B: Condens. Matter Mater. Phys. 1983, 27, 6121-6128 10.1103/PhysRevB.27.6121
-
(1983)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.27
, pp. 6121-6128
-
-
Puska, M.J.1
Nieminen, R.M.2
-
44
-
-
84904605088
-
Permutation Invariant Polynomial Neural Network Approach to Fitting Potential Energy Surfaces. III. Molecule-Surface Interactions
-
Jiang, B.; Guo, H. Permutation Invariant Polynomial Neural Network Approach to Fitting Potential Energy Surfaces. III. Molecule-Surface Interactions J. Chem. Phys. 2014, 141, 034109 10.1063/1.4887363
-
(2014)
J. Chem. Phys.
, vol.141
, pp. 034109
-
-
Jiang, B.1
Guo, H.2
-
45
-
-
0001562794
-
Classical Trajectory Simulations: Initial Conditions
-
Alinger, N. L. Wiley: New York
-
Hase, W. L. Classical Trajectory Simulations: Initial Conditions. In Encyclopedia of Computational Chemistry; Alinger, N. L., Ed.; Wiley: New York, 1998; pp 399-402.
-
(1998)
Encyclopedia of Computational Chemistry
, pp. 399-402
-
-
Hase, W.L.1
-
46
-
-
84914695045
-
Prediction of Mode Specificity, Bond Selectivity, Normal Scaling, and Surface Lattice Effects in Water Dissociative Chemisorption on Several Metal Surfaces Using the Sudden Vector Projection Model
-
Jiang, B.; Guo, H. Prediction of Mode Specificity, Bond Selectivity, Normal Scaling, and Surface Lattice Effects in Water Dissociative Chemisorption on Several Metal Surfaces Using the Sudden Vector Projection Model J. Phys. Chem. C 2014, 118, 26851-26858 10.1021/jp5090839
-
(2014)
J. Phys. Chem. C
, vol.118
, pp. 26851-26858
-
-
Jiang, B.1
Guo, H.2
-
47
-
-
84918505684
-
The Sudden Vector Projection Model for Reactivity: Mode Specificity and Bond Selectivity Made Simple
-
Guo, H.; Jiang, B. The Sudden Vector Projection Model for Reactivity: Mode Specificity and Bond Selectivity Made Simple Acc. Chem. Res. 2014, 47, 3679-3685 10.1021/ar500350f
-
(2014)
Acc. Chem. Res.
, vol.47
, pp. 3679-3685
-
-
Guo, H.1
Jiang, B.2
-
48
-
-
84949656553
-
Ab initio molecular dynamics with simultaneous electron and phonon excitations: Application to the relaxation of hot atoms and molecules on metal surfaces
-
Novko, D.; Blanco-Rey, M.; Juaristi, J. I.; Alducin, M. Ab initio molecular dynamics with simultaneous electron and phonon excitations: Application to the relaxation of hot atoms and molecules on metal surfaces Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 92, 201411(R) 10.1103/PhysRevB.92.201411
-
(2014)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.92
, pp. 201411R
-
-
Novko, D.1
Blanco-Rey, M.2
Juaristi, J.I.3
Alducin, M.4
|