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SBH17: Benchmark Database of Barrier Heights for Dissociative Chemisorption on Transition Metal Surfaces

Journal of chemical theory and computation, 2023-01, Vol.19 (1), p.245-270

2023

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Oxidation and Photo-Oxidation of Water on TiO2 Surface

Journal of physical chemistry. C, 2008-07, Vol.112 (26), p.9872-9879

2008

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Electronic friction dominates hydrogen hot-atom relaxation on Pd(100)

Physical review letters, 2014-03, Vol.112 (10), p.103203-103203, Article 103203

2014

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The effect of the exchange-correlation functional on H2 dissociation on Ru(0001)

The Journal of chemical physics, 2014-02, Vol.140 (8), p.084702-084702

2014

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First principles study of the photo-oxidation of water on tungsten trioxide (WO3)

The Journal of chemical physics, 2009-03, Vol.130 (11), p.114701-114701

2009

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Cluster Study of the Photo-Oxidation of Water on Rutile Titanium Dioxide (TiO2)

Journal of physical chemistry. C, 2010-01, Vol.114 (3), p.1701-1708

2010

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Comparison of methods for finding saddle points without knowledge of the final states

The Journal of chemical physics, 2004-11, Vol.121 (20), p.9776-9792

2004

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Quantum dynamics of dissociative chemisorption of CH4 on Ni(111): Influence of the bending vibration

The Journal of chemical physics, 2010-10, Vol.133 (14)

2010

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Molecular dynamics simulations of the ice temperature dependence of water ice photodesorption

The Journal of chemical physics, 2010-05, Vol.132 (18)

2010

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Molecular Dynamics Simulations of CO2 Formation in Interstellar Ices

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-08, Vol.117 (32), p.7064-7074

2013

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Predicting Catalysis: Understanding Ammonia Synthesis from First-Principles Calculations

The journal of physical chemistry. B, 2006-09, Vol.110 (36), p.17719-17735

2006

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Hydrogen dissociation on small aluminum clusters

The Journal of chemical physics, 2010-11, Vol.133 (18), p.184304-184304-12

2010

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Isotope effects on the photodesorption processes of X2O (X = H,D) and HOD ice

The Journal of chemical physics, 2013-03, Vol.138 (10), p.104701-104701

2013

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Toward a Specific Reaction Parameter Density Functional for H 2 + Ni(111): Comparison of Theory with Molecular Beam Sticking Experiments

Journal of physical chemistry. C, 2019-08, Vol.123 (33), p.20420-20433

2019

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Molecular Surface Structure of a Low-Temperature Ice Ih(0001) Crystal

Journal of physical chemistry (1952), 1995-04, Vol.99 (17), p.6267-6269

1995

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CHD3 dissociation on Pt(111): A comparison of the reaction dynamics based on the PBE functional and on a specific reaction parameter functional

The Journal of chemical physics, 2018-07, Vol.149 (4), p.044701-044701

2018

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Molecular dynamics simulations of D2O ice photodesorption

The Journal of chemical physics, 2011-04, Vol.134 (16), p.164503-164503

2011

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Possible effect of static surface disorder on diffractive scattering of H2 from Ru(0001): Comparison between theory and experiment

The Journal of chemical physics, 2017-12, Vol.147 (24), p.244705-244705

2017

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Possible effect of static surface disorder on diffractive scattering of H 2 from Ru(0001): Comparison between theory and experiment

The Journal of chemical physics, 2017-12, Vol.147 (24), p.244705

2017

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Application of the modified Shepard interpolation method to the determination of the potential energy surface for a molecule-surface reaction: H2 + Pt(111)

The Journal of chemical physics, 2004-02, Vol.120 (5), p.2392-2404

2004

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Toward a Specific Reaction Parameter Density Functional for H2 + Ni(111): Comparison of Theory with Molecular Beam Sticking Experiments

Journal of physical chemistry. C, 2019-08, Vol.123 (33), p.20420-20433

2019

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The photodissociation of the water dimer in the A ̃ band:A twelve-dimensional quasiclassical study

The Journal of chemical physics, 2008-04, Vol.128 (14), p.144313-144313-21

2008

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Sticking of CO to crystalline and amorphous ice surfaces

The Journal of chemical physics, 2004-02, Vol.120 (7), p.3358-3367

2004

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Reactive scattering of H2 from Cu(100): comparison of dynamics calculations based on the specific reaction parameter approach to density functional theory with experiment

The Journal of chemical physics, 2013-01, Vol.138 (4), p.044708-044708

2013

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Sticking of Hydrogen Atoms to Crystalline Ice Surfaces: Dependence on Incidence Energy and Surface Temperature

The journal of physical chemistry. B, 2002-06, Vol.106 (25), p.6515-6522

2002

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SBH17: Benchmark Database of Barrier Heights for Dissociative Chemisorption on Transition Metal Surfaces

Oxidation and Photo-Oxidation of Water on TiO2 Surface

Electronic friction dominates hydrogen hot-atom relaxation on Pd(100)

The effect of the exchange-correlation functional on H2 dissociation on Ru(0001)

First principles study of the photo-oxidation of water on tungsten trioxide (WO3)

Cluster Study of the Photo-Oxidation of Water on Rutile Titanium Dioxide (TiO2)

Comparison of methods for finding saddle points without knowledge of the final states

Quantum dynamics of dissociative chemisorption of CH4 on Ni(111): Influence of the bending vibration

Molecular dynamics simulations of the ice temperature dependence of water ice photodesorption

Molecular Dynamics Simulations of CO2 Formation in Interstellar Ices

Predicting Catalysis: Understanding Ammonia Synthesis from First-Principles Calculations

Hydrogen dissociation on small aluminum clusters

Isotope effects on the photodesorption processes of X2O (X = H,D) and HOD ice

Toward a Specific Reaction Parameter Density Functional for H 2 + Ni(111): Comparison of Theory with Molecular Beam Sticking Experiments

Molecular Surface Structure of a Low-Temperature Ice Ih(0001) Crystal

CHD3 dissociation on Pt(111): A comparison of the reaction dynamics based on the PBE functional and on a specific reaction parameter functional

Molecular dynamics simulations of D2O ice photodesorption

Possible effect of static surface disorder on diffractive scattering of H2 from Ru(0001): Comparison between theory and experiment

Possible effect of static surface disorder on diffractive scattering of H 2 from Ru(0001): Comparison between theory and experiment

Application of the modified Shepard interpolation method to the determination of the potential energy surface for a molecule-surface reaction: H2 + Pt(111)

Toward a Specific Reaction Parameter Density Functional for H2 + Ni(111): Comparison of Theory with Molecular Beam Sticking Experiments

The photodissociation of the water dimer in the A ̃ band:A twelve-dimensional quasiclassical study

Sticking of CO to crystalline and amorphous ice surfaces

Reactive scattering of H2 from Cu(100): comparison of dynamics calculations based on the specific reaction parameter approach to density functional theory with experiment

Sticking of Hydrogen Atoms to Crystalline Ice Surfaces: Dependence on Incidence Energy and Surface Temperature

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