Lista de obras - Geert-Jan Kroes - Dominio Público Uruguay

Accurate Neural Network Description of Surface Phonons in Reactive Gas-Surface Dynamics: N2 + Ru(0001).

artículo científico publicado en 2017

Accurate Probabilities for Highly Activated Reaction of Polyatomic Molecules on Surfaces Using a High-Dimensional Neural Network Potential: CHD + Cu(111)

artículo científico publicado en 2019

An AIMD study of dissociative chemisorption of methanol on Cu(111) with implications for formaldehyde formation

artículo científico publicado en 2019

Analysis of Energy Dissipation Channels in a Benchmark System of Activated Dissociation: N on Ru(0001)

artículo científico publicado en 2018

Anomalous Dependence of the Reactivity on the Presence of Steps: Dissociation of D2 on Cu(211).

artículo científico publicado en 2017

Application of van der Waals functionals to the calculation of dissociative adsorption of N2 on W(110) for static and dynamic systems

artículo científico publicado en 2016

Assessment of Two Problems of Specific Reaction Parameter Density Functional Theory: Sticking and Diffraction of H on Pt(111)

scientific article published on 28 March 2019

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

scientific article published on 01 July 2018

Correction to "Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces"

artículo científico publicado en 2019

Density Functional Theory for Molecule-Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not

scientific article published on 09 December 2020

Designing new SRP density functionals including non-local vdW-DF2 correlation for H2 + Cu(111) and their transferability to H2 + Ag(111), Au(111) and Pt(111)

scientific article published on 08 December 2020

Dissociation of CHD3 on Cu(111), Cu(211), and single atom alloys of Cu(111)

scientific article published on 01 December 2018

Dissociative chemisorption of methane on Ni(111) using a chemically accurate fifteen dimensional potential energy surface

artículo científico publicado en 2017

Dynamical Study of the Dissociative Chemisorption of CHD3 on Pd(111)

artículo científico publicado en 2019

Dynamics of H2 dissociation on the close-packed (111) surface of the noblest metal: H2 + Au(111).

artículo científico publicado en 2016

HOD on Ni(111): Ab Initio molecular dynamics prediction of molecular beam experiments

artículo científico publicado en 2018

Incident Angle Dependence of CHD3 Dissociation on the Stepped Pt(211) Surface

artículo científico publicado en 2018

Methane dissociation on Pt(111): Searching for a specific reaction parameter density functional

artículo científico publicado en 2016

Methane on a stepped surface: Dynamical insights on the dissociation of CHD3 on Pt(111) and Pt(211)

scientific article published on 01 September 2018

Modeling surface motion effects in N2 dissociation on W(110): Ab initio molecular dynamics calculations and generalized Langevin oscillator model

artículo científico publicado en 2016

N2 dissociation on W(110): An ab initio molecular dynamics study on the effect of phonons

artículo científico publicado en 2015

Orbital-Dependent Electronic Friction Significantly Affects the Description of Reactive Scattering of N2 from Ru(0001).

artículo científico publicado en 2019

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

artículo científico publicado en 2017

Quantum Dynamics of Dissociative Chemisorption of H2 on the Stepped Cu(211) Surface

scientific article published on 23 August 2019

Quantum Monte Carlo Calculations on a Benchmark Molecule-Metal Surface Reaction: H2 + Cu(111).

artículo científico publicado en 2017

Quantum Monte Carlo calculations on dissociative chemisorption of H2 + Al(110): Minimum barrier heights and their comparison to DFT values

artículo científico publicado en 2020

Reactive and Nonreactive Scattering of HCl from Au(111): An Ab Initio Molecular Dynamics Study

artículo científico publicado en 2019

SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces

Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H2 + Cu(111) and H2 + Ag(111)

scientific article published on 13 June 2019

Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces.

artículo científico publicado en 2017

Test of the Transferability of the Specific Reaction Parameter Functional for H + Cu(111) to D + Ag(111)

Transferability of the SRP32-vdW specific reaction parameter functional to CHD3 dissociation on Pt(110)-(2 × 1)

artículo científico publicado en 2019

Transferability of the Specific Reaction Parameter Density Functional for H2 + Pt(111) to H2 + Pt(211)

artículo científico publicado en 2019

Vibrational Excitation of H2 Scattering from Cu(111): Effects of Surface Temperature and of Allowing Energy Exchange with the Surface.

artículo científico publicado en 2017

Lista de obras de Geert-Jan Kroes

Accurate Neural Network Description of Surface Phonons in Reactive Gas-Surface Dynamics: N2 + Ru(0001).

Accurate Probabilities for Highly Activated Reaction of Polyatomic Molecules on Surfaces Using a High-Dimensional Neural Network Potential: CHD + Cu(111)

An AIMD study of dissociative chemisorption of methanol on Cu(111) with implications for formaldehyde formation

Analysis of Energy Dissipation Channels in a Benchmark System of Activated Dissociation: N on Ru(0001)

Anomalous Dependence of the Reactivity on the Presence of Steps: Dissociation of D2 on Cu(211).

Application of van der Waals functionals to the calculation of dissociative adsorption of N2 on W(110) for static and dynamic systems

Assessment of Two Problems of Specific Reaction Parameter Density Functional Theory: Sticking and Diffraction of H on Pt(111)

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

Correction to "Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces"

Density Functional Theory for Molecule-Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not

Designing new SRP density functionals including non-local vdW-DF2 correlation for H<sub>2</sub> + Cu(111) and their transferability to H<sub>2</sub> + Ag(111), Au(111) and Pt(111)

Dissociation of CHD3 on Cu(111), Cu(211), and single atom alloys of Cu(111)

Dissociative chemisorption of methane on Ni(111) using a chemically accurate fifteen dimensional potential energy surface

Dynamical Study of the Dissociative Chemisorption of CHD3 on Pd(111)

Dynamics of H2 dissociation on the close-packed (111) surface of the noblest metal: H2 + Au(111).

HOD on Ni(111): Ab Initio molecular dynamics prediction of molecular beam experiments

Incident Angle Dependence of CHD3 Dissociation on the Stepped Pt(211) Surface

Methane dissociation on Pt(111): Searching for a specific reaction parameter density functional

Methane on a stepped surface: Dynamical insights on the dissociation of CHD3 on Pt(111) and Pt(211)

Modeling surface motion effects in N2 dissociation on W(110): Ab initio molecular dynamics calculations and generalized Langevin oscillator model

N2 dissociation on W(110): An ab initio molecular dynamics study on the effect of phonons

Orbital-Dependent Electronic Friction Significantly Affects the Description of Reactive Scattering of N2 from Ru(0001).

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

Quantum Dynamics of Dissociative Chemisorption of H2 on the Stepped Cu(211) Surface

Quantum Monte Carlo Calculations on a Benchmark Molecule-Metal Surface Reaction: H2 + Cu(111).

Quantum Monte Carlo calculations on dissociative chemisorption of H<sub>2</sub> + Al(110): Minimum barrier heights and their comparison to DFT values

Reactive and Nonreactive Scattering of HCl from Au(111): An Ab Initio Molecular Dynamics Study

SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces

Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H2 + Cu(111) and H2 + Ag(111)

Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces.

Test of the Transferability of the Specific Reaction Parameter Functional for H + Cu(111) to D + Ag(111)

Transferability of the SRP32-vdW specific reaction parameter functional to CHD3 dissociation on Pt(110)-(2 × 1)

Transferability of the Specific Reaction Parameter Density Functional for H2 + Pt(111) to H2 + Pt(211)

Vibrational Excitation of H2 Scattering from Cu(111): Effects of Surface Temperature and of Allowing Energy Exchange with the Surface.