-
1
-
-
79955631453
-
Quantum Nature of the Hydrogen Bond
-
Li, X. Z.; Walker, B.; Michaelides, A. Quantum Nature of the Hydrogen Bond Proc. Natl. Acad. Sci. U.S.A. 2011, 108, 6369-6373
-
(2011)
Proc. Natl. Acad. Sci. U.S.A.
, vol.108
, pp. 6369-6373
-
-
Li, X.Z.1
Walker, B.2
Michaelides, A.3
-
2
-
-
0346726109
-
How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations
-
Garcia-Viloca, M.; Gao, J.; Karplus, M.; Truhlar, D. G. How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations Science 2004, 303, 186-195
-
(2004)
Science
, vol.303
, pp. 186-195
-
-
Garcia-Viloca, M.1
Gao, J.2
Karplus, M.3
Truhlar, D.G.4
-
3
-
-
0041995948
-
Ferroelectricity and Isotope Effects in Hydrogen-Bonded KDP Crystals
-
Koval, S.; Kohanoff, J.; Migoni, R. L.; Tosatti, E. Ferroelectricity and Isotope Effects in Hydrogen-Bonded KDP Crystals Phys. Rev. Lett. 2002, 89, 187602
-
(2002)
Phys. Rev. Lett.
, vol.89
, pp. 187602
-
-
Koval, S.1
Kohanoff, J.2
Migoni, R.L.3
Tosatti, E.4
-
4
-
-
0032546413
-
Tunnelling and Zero-Point Motion in High-Pressure Ice
-
Benoit, M.; Marx, D.; Parrinello, M. Tunnelling and Zero-Point Motion in High-Pressure Ice Nature 1998, 392, 258-261
-
(1998)
Nature
, vol.392
, pp. 258-261
-
-
Benoit, M.1
Marx, D.2
Parrinello, M.3
-
5
-
-
76649093610
-
Quantum Nature of the Proton in Water-Hydroxyl Overlayers on Metal Surfaces
-
Li, X. Z.; Probert, M. I. J.; Alavi, A.; Michaelides, A. Quantum Nature of the Proton in Water-Hydroxyl Overlayers on Metal Surfaces Phys. Rev. Lett. 2010, 104, 066102
-
(2010)
Phys. Rev. Lett.
, vol.104
, pp. 066102
-
-
Li, X.Z.1
Probert, M.I.J.2
Alavi, A.3
Michaelides, A.4
-
7
-
-
0036574560
-
Collective and Single Particle Diffusion on Surfaces
-
Ala-Nissila, T.; Ferrando, R.; Ying, S. C. Collective and Single Particle Diffusion on Surfaces Adv. Phys. 2002, 51, 949-1078
-
(2002)
Adv. Phys.
, vol.51
, pp. 949-1078
-
-
Ala-Nissila, T.1
Ferrando, R.2
Ying, S.C.3
-
8
-
-
0026220754
-
Diffusion of 1H and 2H on the Ni (111) and (100) Planes
-
Lin, T. S.; Gomer, R. Diffusion of 1H and 2H on the Ni (111) and (100) Planes Surf. Sci. 1991, 225, 41-60
-
(1991)
Surf. Sci.
, vol.225
, pp. 41-60
-
-
Lin, T.S.1
Gomer, R.2
-
9
-
-
0042512194
-
Observation of Diffusion of H and D on Ni (111) from Over-Barrier Hopping to Nonactivated Tunneling
-
Lee, A.; Zhu, X. D.; Wong, A.; Deng, L.; Linke, U. Observation of Diffusion of H and D on Ni (111) from Over-Barrier Hopping to Nonactivated Tunneling Phys. Rev. B 1993, 48, 11256-11259
-
(1993)
Phys. Rev. B
, vol.48
, pp. 11256-11259
-
-
Lee, A.1
Zhu, X.D.2
Wong, A.3
Deng, L.4
Linke, U.5
-
10
-
-
4244073748
-
Diffusion of Hydrogen on Ni(111) over a Wide Range of Temperature: Exploring Quantum Diffusion on Metals
-
Cao, G. X.; Nabighian, E.; Zhu, X. D. Diffusion of Hydrogen on Ni(111) over a Wide Range of Temperature: Exploring Quantum Diffusion on Metals Phys. Rev. Lett. 1997, 79, 3696-3699
-
(1997)
Phys. Rev. Lett.
, vol.79
, pp. 3696-3699
-
-
Cao, G.X.1
Nabighian, E.2
Zhu, X.D.3
-
11
-
-
0035963043
-
Quantum Diffusion of H/Ni (111) through a Monte Carlo Wave Function Formalism
-
Badescu, S.; Ying, S.; Ala-Nissila, T. Quantum Diffusion of H/Ni (111) through a Monte Carlo Wave Function Formalism Phys. Rev. Lett. 2001, 86, 5092-5095
-
(2001)
Phys. Rev. Lett.
, vol.86
, pp. 5092-5095
-
-
Badescu, S.1
Ying, S.2
Ala-Nissila, T.3
-
12
-
-
0034323556
-
Direct Observation of the Quantum Tunneling of Single Hydrogen Atoms with a Scanning Tunneling Microscope
-
Lauhon, L. J.; Ho, W. Direct Observation of the Quantum Tunneling of Single Hydrogen Atoms with a Scanning Tunneling Microscope Phys. Rev. Lett. 2000, 85, 4566-4569
-
(2000)
Phys. Rev. Lett.
, vol.85
, pp. 4566-4569
-
-
Lauhon, L.J.1
Ho, W.2
-
13
-
-
0035934529
-
Direct Comparisons of Rates for Low Temperature Diffusion of Hydrogen and Deuterium on Cu (001) from Quantum Mechanical Calculations and Scanning Tunneling Microscopy Experiments
-
Kua, J.; Lauhon, L. J.; Ho, W.; Goddard, W. A., III. Direct Comparisons of Rates for Low Temperature Diffusion of Hydrogen and Deuterium on Cu (001) from Quantum Mechanical Calculations and Scanning Tunneling Microscopy Experiments J. Chem. Phys. 2001, 115, 5620
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 5620
-
-
Kua, J.1
Lauhon, L.J.2
Ho, W.3
Iii., A.G.W.4
-
14
-
-
19544393513
-
Quantum Motion of Hydrogen on Cu(001) using First-Principles Calculations
-
Sundell, P. G.; Wahnström, G. Quantum Motion of Hydrogen on Cu(001) using First-Principles Calculations Phys. Rev. B 2004, 70, 081403
-
(2004)
Phys. Rev. B
, vol.70
, pp. 081403
-
-
Sundell, P.G.1
Wahnström, G.2
-
15
-
-
26444484977
-
Hydrogen Tunneling on a Metal Surface: A Density-Functional Study of H and D Atoms on Cu(001)
-
Sundell, P. G.; Wahnström, G. Hydrogen Tunneling on a Metal Surface: A Density-Functional Study of H and D Atoms on Cu(001) Surf. Sci. 2005, 593, 102-109
-
(2005)
Surf. Sci.
, vol.593
, pp. 102-109
-
-
Sundell, P.G.1
Wahnström, G.2
-
16
-
-
0000557166
-
The Adsorption of Hydrogen on Ruthenium (001) Adsorption States, Dipole-Moments and Kinetics of Adsorption and Desorption
-
Feulner, P.; Menzel, D. The Adsorption of Hydrogen on Ruthenium (001) Adsorption States, Dipole-Moments and Kinetics of Adsorption and Desorption Surf. Sci. 1985, 154, 465-488
-
(1985)
Surf. Sci.
, vol.154
, pp. 465-488
-
-
Feulner, P.1
Menzel, D.2
-
17
-
-
36549100450
-
Surface-Diffusion of Hydrogen on Ru(001) Studied using Laser-Induced Thermal-Desorption
-
Mak, C.; Brand, J.; Deckert, A.; George, S. Surface-Diffusion of Hydrogen on Ru(001) Studied using Laser-Induced Thermal-Desorption J. Chem. Phys. 1986, 85, 1676-1680
-
(1986)
J. Chem. Phys.
, vol.85
, pp. 1676-1680
-
-
Mak, C.1
Brand, J.2
Deckert, A.3
George, S.4
-
18
-
-
0000060189
-
A Study of the Adsorption Sites of Hydrogen on Ru (001) at Saturation Coverage by Electron Reflection
-
Lindroos, M.; Pfnür, H.; Feulner, P.; Menzel, D. A Study of the Adsorption Sites of Hydrogen on Ru (001) at Saturation Coverage by Electron Reflection Surf. Sci. 1987, 180, 237-251
-
(1987)
Surf. Sci.
, vol.180
, pp. 237-251
-
-
Lindroos, M.1
Pfnür, H.2
Feulner, P.3
Menzel, D.4
-
19
-
-
0031078725
-
Surface Phonon Dispersion Curves for a Hexagonally Close Packed Metal Surface: Ru(0001)
-
Braun, J.; Kostov, K. L.; Witte, G.; Surnev, L.; Skofronick, J. G.; Safron, S. A.; Wöll, C. Surface Phonon Dispersion Curves for a Hexagonally Close Packed Metal Surface: Ru(0001) Surf. Sci. 1997, 372, 132-144
-
(1997)
Surf. Sci.
, vol.372
, pp. 132-144
-
-
Braun, J.1
Kostov, K.L.2
Witte, G.3
Surnev, L.4
Skofronick, J.G.5
Safron, S.A.6
Wöll, C.7
-
20
-
-
0027224539
-
Phase Diagram and Phase Transitions in the System H/Ru(0001): A Monte Carlo Study
-
Sandhoff, M.; Pfnür, H.; Everts, H. Phase Diagram and Phase Transitions in the System H/Ru(0001): a Monte Carlo Study Surf. Sci. 1993, 280, 185-196
-
(1993)
Surf. Sci.
, vol.280
, pp. 185-196
-
-
Sandhoff, M.1
Pfnür, H.2
Everts, H.3
-
21
-
-
0028467349
-
Hydrogen Vibrations on the Ru(001) Surface Revisited
-
Shi, H.; Jacobi, K. Hydrogen Vibrations on the Ru(001) Surface Revisited Surf. Sci. 1994, 313, 289-294
-
(1994)
Surf. Sci.
, vol.313
, pp. 289-294
-
-
Shi, H.1
Jacobi, K.2
-
22
-
-
2942668396
-
Hydrogen on Ru(001) Revisited: Vibrational Structure, Adsorption States, and Lateral Coupling
-
Kostov, K. L.; Widdra, W.; Menzel, D. Hydrogen on Ru(001) Revisited: Vibrational Structure, Adsorption States, and Lateral Coupling Surf. Sci. 2004, 560, 130-144
-
(2004)
Surf. Sci.
, vol.560
, pp. 130-144
-
-
Kostov, K.L.1
Widdra, W.2
Menzel, D.3
-
23
-
-
38349131400
-
Hydrogen Adsorption on Ru (001) Studied by Scanning Tunneling Microscopy
-
Tatarkhanov, M.; Rose, F.; Fomin, E.; Ogletree, D. F.; Salmeron, M. Hydrogen Adsorption on Ru (001) Studied by Scanning Tunneling Microscopy Surf. Sci. 2008, 602, 487-492
-
(2008)
Surf. Sci.
, vol.602
, pp. 487-492
-
-
Tatarkhanov, M.1
Rose, F.2
Fomin, E.3
Ogletree, D.F.4
Salmeron, M.5
-
24
-
-
65449149448
-
O- and H-Induced Surface Core Level Shifts on Ru (0001): Prevalence of the Additivity Rule
-
Lizzit, S.; Zhang, Y.; Kostov, K. L.; Petaccia, L.; Baraldi, A.; Menzel, D.; Reuter, K. O- and H-Induced Surface Core Level Shifts on Ru (0001): Prevalence of the Additivity Rule J Phys.: Cond. Matter 2009, 21, 134009
-
(2009)
J Phys.: Cond. Matter
, vol.21
, pp. 134009
-
-
Lizzit, S.1
Zhang, Y.2
Kostov, K.L.3
Petaccia, L.4
Baraldi, A.5
Menzel, D.6
Reuter, K.7
-
25
-
-
4944234101
-
First-Principles Study of Hydrogen Adsorption on Ru(0001): Possible Occupation of Subsurface Sites
-
Chou, M. Y.; Chelikowsky, J. R. First-Principles Study of Hydrogen Adsorption on Ru(0001): Possible Occupation of Subsurface Sites Phys. Rev. Lett. 1987, 59, 1737-1740
-
(1987)
Phys. Rev. Lett.
, vol.59
, pp. 1737-1740
-
-
Chou, M.Y.1
Chelikowsky, J.R.2
-
26
-
-
23044471143
-
Hydrogen Adsorption on Ru(001) Surface from Density-Functional Periodic Calculations
-
Xu, L.; Xiao, H. Y.; Zu, X. T. Hydrogen Adsorption on Ru(001) Surface from Density-Functional Periodic Calculations Chem. Phys. 2005, 315, 155-160
-
(2005)
Chem. Phys.
, vol.315
, pp. 155-160
-
-
Xu, L.1
Xiao, H.Y.2
Zu, X.T.3
-
27
-
-
84862684458
-
A Systematic DFT Study of Hydrogen Diffusion on Transition Metal Surfaces
-
Kristinsdóttir, L.; Skúlason, E. A Systematic DFT Study of Hydrogen Diffusion on Transition Metal Surfaces Surf. Sci. 2012, 606, 1400-1404
-
(2012)
Surf. Sci.
, vol.606
, pp. 1400-1404
-
-
Kristinsdóttir, L.1
Skúlason, E.2
-
28
-
-
70350569793
-
Helium-3 Spin-Echo: Principles and Application to Dynamics at Surfaces
-
Jardine, A. P.; Hedgeland, H.; Alexandrowicz, G.; Allison, W.; Ellis, J. Helium-3 Spin-Echo: Principles and Application to Dynamics at Surfaces Prog. Surf. Sci. 2009, 84, 323-379
-
(2009)
Prog. Surf. Sci.
, vol.84
, pp. 323-379
-
-
Jardine, A.P.1
Hedgeland, H.2
Alexandrowicz, G.3
Allison, W.4
Ellis, J.5
-
29
-
-
0001053428
-
Quantum-Classical Crossover of the Transition Rate in the Damped Double Well
-
Gillan, M. J. Quantum-Classical Crossover of the Transition Rate in the Damped Double Well J. Phys. C: Solid State Phys. 1987, 20, 3621-3641
-
(1987)
J. Phys. C: Solid State Phys.
, vol.20
, pp. 3621-3641
-
-
Gillan, M.J.1
-
30
-
-
0041290286
-
Rigorous Formulation of Quantum Transition State Theory and its Dynamical Corrections
-
Voth, G. A.; Chandler, D.; Miller, W. H. Rigorous Formulation of Quantum Transition State Theory and its Dynamical Corrections J. Chem. Phys. 1989, 91, 7749
-
(1989)
J. Chem. Phys.
, vol.91
, pp. 7749
-
-
Voth, G.A.1
Chandler, D.2
Miller, W.H.3
-
31
-
-
84870441791
-
Quantum Tunneling Enabled Self-Assembly of Hydrogen Atoms on Cu(111)
-
Jewell, A. D.; Peng, G.; Mattera, M. F. G.; Lewis, E. A.; Murphy, C. J.; Kyriakou, G.; Mavrikakis, M.; Sykes, E. C. H. Quantum Tunneling Enabled Self-Assembly of Hydrogen Atoms on Cu(111) ACS Nano 2012, 6, 10115-10121
-
(2012)
ACS Nano
, vol.6
, pp. 10115-10121
-
-
Jewell, A.D.1
Peng, G.2
Mattera, M.F.G.3
Lewis, E.A.4
Murphy, C.J.5
Kyriakou, G.6
Mavrikakis, M.7
Sykes, E.C.H.8
-
32
-
-
77957112811
-
Determination of the Quantum Contribution to the Activated Motion of Hydrogen on a Metal Surface: H/Pt (111)
-
Jardine, A. P.; Lee, E. Y. M.; Ward, D. J.; Alexandrowicz, G.; Hedgeland, H.; Allison, W.; Ellis, J.; Pollak, E. Determination of the Quantum Contribution to the Activated Motion of Hydrogen on a Metal Surface: H/Pt (111) Phys. Rev. Lett. 2010, 105, 136101
-
(2010)
Phys. Rev. Lett.
, vol.105
, pp. 136101
-
-
Jardine, A.P.1
Lee, E.Y.M.2
Ward, D.J.3
Alexandrowicz, G.4
Hedgeland, H.5
Allison, W.6
Ellis, J.7
Pollak, E.8
-
33
-
-
65749104669
-
Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate
-
Andersson, S.; Nyman, G.; Arnaldsson, A.; Manthe, U.; Jónsson, H. Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H+CH4 Reaction Rate J. Phys. Chem. A 2009, 113, 4468-4478
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 4468-4478
-
-
Andersson, S.1
Nyman, G.2
Arnaldsson, A.3
Manthe, U.4
Jónsson, H.5
-
34
-
-
77953871310
-
Lineshapes in Quasi-Elastic Scattering from Species Hopping between Non-Equivalent Surface Sites
-
Tuddenham, F.; Hedgeland, H.; Jardine, A.; Lechner, B.; Hinch, B.; Allison, W. Lineshapes in Quasi-Elastic Scattering from Species Hopping between Non-Equivalent Surface Sites Surf. Sci. 2010, 604, 1459-1475
-
(2010)
Surf. Sci.
, vol.604
, pp. 1459-1475
-
-
Tuddenham, F.1
Hedgeland, H.2
Jardine, A.3
Lechner, B.4
Hinch, B.5
Allison, W.6
-
35
-
-
34547327921
-
Vibration and Diffusion of Cs Atoms on Cu(001)
-
Jardine, A. P.; Alexandrowicz, G.; Hedgeland, H.; Diehl, R. D.; Allison, W.; Ellis, J. Vibration and Diffusion of Cs Atoms on Cu(001) J. Phys.: Condens. Matter 2007, 19, 305010
-
(2007)
J. Phys.: Condens. Matter
, vol.19
, pp. 305010
-
-
Jardine, A.P.1
Alexandrowicz, G.2
Hedgeland, H.3
Diehl, R.D.4
Allison, W.5
Ellis, J.6
-
36
-
-
33749661192
-
Onset of 3D Collective Surface Diffusion in the Presence of Lateral Interactions: Na/Cu(001)
-
Alexandrowicz, G.; Jardine, A. P.; Hedgeland, H.; Allison, W.; Ellis, J. Onset of 3D Collective Surface Diffusion in the Presence of Lateral Interactions: Na/Cu(001) Phys. Rev. Lett. 2006, 97, 156103
-
(2006)
Phys. Rev. Lett.
, vol.97
, pp. 156103
-
-
Alexandrowicz, G.1
Jardine, A.P.2
Hedgeland, H.3
Allison, W.4
Ellis, J.5
-
37
-
-
0040478874
-
Quantum Monte Carlo Study of Surface Diffusion
-
Mattsson, T. R.; Wahnström, G. Quantum Monte Carlo Study of Surface Diffusion Phys. Rev. B 1995, 51, 1885-1896
-
(1995)
Phys. Rev. B
, vol.51
, pp. 1885-1896
-
-
Mattsson, T.R.1
Wahnström, G.2
-
38
-
-
0032138530
-
Quantum Diffusion of Hydrogen and Deuterium on Nickel (100)
-
Baer, R.; Zeiri, Y.; Kosloff, R. Quantum Diffusion of Hydrogen and Deuterium on Nickel (100) Surf. Sci. 1998, 411, L783-L788
-
(1998)
Surf. Sci.
, vol.411
-
-
Baer, R.1
Zeiri, Y.2
Kosloff, R.3
-
39
-
-
84861488418
-
Surface Diffusion of Hydrogen on Ni(100) from Ring Polymer Molecular Dynamics
-
Suleimanov, Y. V. Surface Diffusion of Hydrogen on Ni(100) from Ring Polymer Molecular Dynamics J. Phys. Chem. C 2012, 116, 11141-11153
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 11141-11153
-
-
Suleimanov, Y.V.1
-
40
-
-
34548424165
-
Scanning Tunneling Microscopy of Graphene on Ru(0001)
-
Marchini, S.; Gunther, S.; Wintterlin, J. Scanning Tunneling Microscopy of Graphene on Ru(0001) Phys. Rev. B 2007, 76, 075429
-
(2007)
Phys. Rev. B
, vol.76
, pp. 075429
-
-
Marchini, S.1
Gunther, S.2
Wintterlin, J.3
-
41
-
-
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 J. Comput. Mater. Sci. 1996, 6, 15-50
-
(1996)
J. Comput. Mater. Sci.
, vol.6
, pp. 15-50
-
-
Kresse, G.1
Furthmüller, J.2
-
42
-
-
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
-
43
-
-
77955682333
-
Ab Initio Statistical Mechanics of Surface Adsorption and Desorption. II. Nuclear Quantum Effects
-
AlfeÌ, D.; Gillan, M. J. Ab Initio Statistical Mechanics of Surface Adsorption and Desorption. II. Nuclear Quantum Effects J. Chem. Phys. 2010, 133, 044103
-
(2010)
J. Chem. Phys.
, vol.133
, pp. 044103
-
-
Alfeì, D.1
Gillan, M.J.2
-
44
-
-
0000082357
-
Quantum Transition-State Theory below the Crossover Temperature
-
Makarov, D. E.; Topaler, M. Quantum Transition-State Theory Below the Crossover Temperature Phys. Rev. E 1995, 52, 178-188
-
(1995)
Phys. Rev. e
, vol.52
, pp. 178-188
-
-
Makarov, D.E.1
Topaler, M.2
-
45
-
-
0031585449
-
Generalized Path Integral Based Quantum Transition State Theory
-
Mills, G.; Schenter, G. K.; Makarov, D. E.; Jónsson, H. Generalized Path Integral Based Quantum Transition State Theory Chem. Phys. Lett. 1997, 278, 91-96
-
(1997)
Chem. Phys. Lett.
, vol.278
, pp. 91-96
-
-
Mills, G.1
Schenter, G.K.2
Makarov, D.E.3
Jónsson, H.4
-
46
-
-
72049128329
-
Ring-Polymer Molecular Dynamics Rate-Theory in the Deep-Tunneling Regime: Connection with Semiclassical Instanton Theory
-
Richardson, J.; Althorpe, S. Ring-Polymer Molecular Dynamics Rate-Theory in the Deep-Tunneling Regime: Connection with Semiclassical Instanton Theory J. Chem. Phys. 2009, 131, 214106
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 214106
-
-
Richardson, J.1
Althorpe, S.2
|