Geert-Jan Kroes (G J Kroes, G-J Kroes)

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 39

Top Topics

Density Functional Theory

Highly Efficient

Staphylococcus Aureus

Top Venues

The journal of physical chemistry letters

Faraday discussions

The Journal of chemical physics

Journal of chemical theory and computation

This page only lists publications with an associated author ORCID identifier.

Publications

Gil Alexandrowicz, Dmitri Babikov, Mark Brouard, Alexander Butler, Helen Chadwick, David W Chandler, Michal Fárník, Jan Fingerhut, Hua Guo, Tibor Győri, Christian T Haakansson, Dan J Harding, Dwayne Heard, Brianna R Heazlewood, David Heathcote, Nils Hertl, Pablo G Jambrina, Geert-Jan Kroes, Olivia A Krohn, Paul D Lane, Duc Viet Le, Heather J Lewandowski, Jérôme Loreau, Max McCrea, Kenneth G McKendrick, Jennifer Meyer, Daniel R Moon, Amy S Mullin, Gilbert M Nathanson, Daniel R Moon, Kang-Kuen Ni, Nitish Pal, Eva Pluhařová, Christopher Reilly, Patrick Robertson, Steven J Sibener, Chris Sparling, Vimala Sridurai, Ajeet Srivastav, Matt Strutton, Arthur G Suits, Joshua Wagner, Peter D Watson, Roland Wester, Stefan Willitsch, Alec M Wodtke, Bum Suk Zhao
Scattering in extreme environments: general discussion. Faraday discussions 251 (0) (2024)
Andrew D Powell, Nick Gerrits, Theophile Tchakoua, Mark F Somers, Heriberto Fabio Busnengo, Jörg Meyer, Geert-Jan Kroes, Katharina Doblhoff-Dier
Best-of-Both-Worlds Predictive Approach to Dissociative Chemisorption on Metals. The journal of physical chemistry letters 15 (1) (2024)
Gil Alexandrowicz, Dmitri Babikov, Mark Brouard, Alexander Butler, Helen Chadwick, David W Chandler, Michal Fárník, Jan Fingerhut, Hua Guo, Tibor Győri, Christian T Haakansson, Dan J Harding, Dwayne Heard, Brianna R Heazlewood, David Heathcote, Nils Hertl, Pablo G Jambrina, Geert-Jan Kroes, Olivia A Krohn, Paul D Lane, Duc Viet Le, Heather J Lewandowski, Jérôme Loreau, Max McCrea, Kenneth G McKendrick, Jennifer Meyer, Daniel R Moon, Amy S Mullin, Gilbert M Nathanson, Daniel R Moon, Kang-Kuen Ni, Nitish Pal, Eva Pluhařová, Christopher Reilly, Patrick Robertson, Steven J Sibener, Chris Sparling, Vimala Sridurai, Ajeet Srivastav, Matt Strutton, Arthur G Suits, Joshua Wagner, Peter D Watson, Roland Wester, Stefan Willitsch, Alec M Wodtke, Bum Suk Zhao
Scattering in extreme environments: general discussion. Faraday discussions 251 (0) (2024)
Daniel J Auerbach, Dmitri Babikov, Alexander Butler, David W Chandler, Jan Fingerhut, Hua Guo, Dan J Harding, David Heathcote, Nils Hertl, Bin Jiang, Geert-Jan Kroes, Paul D Lane, Jérôme Loreau, Stuart R Mackenzie, Kenneth G McKendrick, Daniel R Moon, Gilbert M Nathanson, Daniel M Neumark, Rahul Pandey, George C Schatz, Steven J Sibener, Ajeet Srivastav, Claire Vallance, Robert A B van Bree, Joshua Wagner, Gilbert C Walker, Peter D Watson, Stefan Willitsch, Alec M Wodtke, Bum Suk Zhao
Scattering at condensed-phase surfaces: general discussion. Faraday discussions (2024)
Andrew D Powell, Nick Gerrits, Theophile Tchakoua, Mark F Somers, Heriberto Fabio Busnengo, Jörg Meyer, Geert-Jan Kroes, Katharina Doblhoff-Dier
Best-of-Both-Worlds Predictive Approach to Dissociative Chemisorption on Metals. The journal of physical chemistry letters (2024)
Andrew D Powell, Nick Gerrits, Theophile Tchakoua, Mark F Somers, Heriberto Fabio Busnengo, Jörg Meyer, Geert-Jan Kroes, Katharina Doblhoff-Dier
Best-of-Both-Worlds Predictive Approach to Dissociative Chemisorption on Metals. The journal of physical chemistry letters 15 (1) (2024)
Robert A B van Bree, Nick Gerrits, Geert-Jan Kroes
Dissociative chemisorption of O 2 on Al(111): dynamics on a potential energy surface computed with a non-self-consistent screened hybrid density functional approach. Faraday discussions (2024)
Gil Alexandrowicz, Dmitri Babikov, Mark Brouard, Alexander Butler, Helen Chadwick, David W Chandler, Michal Fárník, Jan Fingerhut, Hua Guo, Tibor Győri, Christian T Haakansson, Dan J Harding, Dwayne Heard, Brianna R Heazlewood, David Heathcote, Nils Hertl, Pablo G Jambrina, Geert-Jan Kroes, Olivia A Krohn, Paul D Lane, Duc Viet Le, Heather J Lewandowski, Jérôme Loreau, Max McCrea, Kenneth G McKendrick, Jennifer Meyer, Daniel R Moon, Amy S Mullin, Gilbert M Nathanson, Daniel R Moon, Kang-Kuen Ni, Nitish Pal, Eva Pluhařová, Christopher Reilly, Patrick Robertson, Steven J Sibener, Chris Sparling, Vimala Sridurai, Ajeet Srivastav, Matt Strutton, Arthur G Suits, Joshua Wagner, Peter D Watson, Roland Wester, Stefan Willitsch, Alec M Wodtke, Bum Suk Zhao
Scattering in extreme environments: general discussion. Faraday discussions (2024)
Daniel J Auerbach, Dmitri Babikov, Alexander Butler, David W Chandler, Jan Fingerhut, Hua Guo, Dan J Harding, David Heathcote, Nils Hertl, Bin Jiang, Geert-Jan Kroes, Paul D Lane, Jérôme Loreau, Stuart R Mackenzie, Kenneth G McKendrick, Daniel R Moon, Gilbert M Nathanson, Daniel M Neumark, Rahul Pandey, George C Schatz, Steven J Sibener, Ajeet Srivastav, Claire Vallance, Robert A B van Bree, Joshua Wagner, Gilbert C Walker, Peter D Watson, Stefan Willitsch, Alec M Wodtke, Bum Suk Zhao
Scattering at condensed-phase surfaces: general discussion. Faraday discussions 251 (0) (2024)
Daniel J Auerbach, Dmitri Babikov, Alexander Butler, David W Chandler, Jan Fingerhut, Hua Guo, Dan J Harding, David Heathcote, Nils Hertl, Bin Jiang, Geert-Jan Kroes, Paul D Lane, Jérôme Loreau, Stuart R Mackenzie, Kenneth G McKendrick, Daniel R Moon, Gilbert M Nathanson, Daniel M Neumark, Rahul Pandey, George C Schatz, Steven J Sibener, Ajeet Srivastav, Claire Vallance, Robert A B van Bree, Joshua Wagner, Gilbert C Walker, Peter D Watson, Stefan Willitsch, Alec M Wodtke, Bum Suk Zhao
Scattering at condensed-phase surfaces: general discussion. Faraday discussions 251 (0) (2024)
Andrew D Powell, Nick Gerrits, Theophile Tchakoua, Mark F Somers, Heriberto Fabio Busnengo, Jörg Meyer, Geert-Jan Kroes, Katharina Doblhoff-Dier
Best-of-Both-Worlds Predictive Approach to Dissociative Chemisorption on Metals. The journal of physical chemistry letters 15 (1) (2024)
Robert A B van Bree, Nick Gerrits, Geert-Jan Kroes
Dissociative chemisorption of O 2 on Al(111): dynamics on a potential energy surface computed with a non-self-consistent screened hybrid density functional approach. Faraday discussions 251 (0) (2024)
Robert A B van Bree, Nick Gerrits, Geert-Jan Kroes
Dissociative chemisorption of O 2 on Al(111): dynamics on a potential energy surface computed with a non-self-consistent screened hybrid density functional approach. Faraday discussions 251 (0) (2024)
Theophile Tchakoua, Andrew D Powell, Nick Gerrits, Mark F Somers, Katharina Doblhoff-Dier, Heriberto Fabio Busnengo, Geert-Jan Kroes
Simulating Highly Activated Sticking of H 2 on Al(110): Quantum versus Quasi-Classical Dynamics. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (11) (2023)
Theophile Tchakoua, Tim Jansen, Youri van Nies, Rebecca F A van den Elshout, Bart A B van Boxmeer, Saskia P Poort, Michelle G Ackermans, Gabriel Spiller Beltrão, Stefan A Hildebrand, Steijn E J Beekman, Thijs van der Drift, Sam Kaart, Anthonie Šantić, Esmee E Spuijbroek, Nick Gerrits, Mark F Somers, Geert-Jan Kroes
Constructing Mixed Density Functionals for Describing Dissociative Chemisorption on Metal Surfaces: Basic Principles. The journal of physical chemistry. A (2023)
Theophile Tchakoua, Andrew D Powell, Nick Gerrits, Mark F Somers, Katharina Doblhoff-Dier, Heriberto Fabio Busnengo, Geert-Jan Kroes
Simulating Highly Activated Sticking of H 2 on Al(110): Quantum versus Quasi-Classical Dynamics. The journal of physical chemistry. C, Nanomaterials and interfaces 127 (11) (2023)
Theophile Tchakoua, Nick Gerrits, Egidius W F Smeets, Geert-Jan Kroes
SBH17: Benchmark Database of Barrier Heights for Dissociative Chemisorption on Transition Metal Surfaces. Journal of chemical theory and computation (2022)
Theophile Tchakoua, Nick Gerrits, Egidius W F Smeets, Geert-Jan Kroes
SBH17: Benchmark Database of Barrier Heights for Dissociative Chemisorption on Transition Metal Surfaces. Journal of chemical theory and computation 19 (1) (2022)
Theophile Tchakoua, Nick Gerrits, Egidius W F Smeets, Geert-Jan Kroes
SBH17: Benchmark Database of Barrier Heights for Dissociative Chemisorption on Transition Metal Surfaces. Journal of chemical theory and computation 19 (1) (2022)
Nick Gerrits, Egidius W F Smeets, Stefan Vuckovic, Andrew D Powell, Katharina Doblhoff-Dier, Geert-Jan Kroes
Correction to "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". The journal of physical chemistry letters 13 (45) (2022)
Theophile Tchakoua, Nick Gerrits, Egidius W F Smeets, Geert-Jan Kroes
SBH17: Benchmark Database of Barrier Heights for Dissociative Chemisorption on Transition Metal Surfaces. Journal of chemical theory and computation 19 (1) (2022)
Egidius W F Smeets, Geert-Jan Kroes
Performance of Made Simple Meta-GGA Functionals with rVV10 Nonlocal Correlation for H2 + Cu(111), D2 + Ag(111), H2 + Au(111), and D2 + Pt(111). The journal of physical chemistry. C, Nanomaterials and interfaces 125 (17) (2021)
Nick Gerrits, Jan Geweke, Daniel J Auerbach, Rainer D Beck, Geert-Jan Kroes
Highly Efficient Activation of HCl Dissociation on Au(111) via Rotational Preexcitation. The journal of physical chemistry letters 12 (30) (2021)
Nick Gerrits, Egidius W F Smeets, Stefan Vuckovic, Andrew D Powell, Katharina Doblhoff-Dier, Geert-Jan Kroes
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. The journal of physical chemistry letters 11 (24) (2020)
Davide Migliorini, Helen Chadwick, Francesco Nattino, Ana Gutiérrez-González, Eric Dombrowski, Eric A High, Han Guo, Arthur L Utz, Bret Jackson, Rainer D Beck, Geert-Jan Kroes
Correction to "Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces". The journal of physical chemistry letters 10 (3) (2019)
Helen Chadwick, Ana Gutiérrez-González, Rainer D Beck, Geert-Jan Kroes
Transferability of the SRP32-vdW specific reaction parameter functional to CHD3 dissociation on Pt(110)-(2 × 1). The Journal of chemical physics 150 (12) (2019)
Davide Migliorini, Francesco Nattino, Ashwani K Tiwari, Geert-Jan Kroes
HOD on Ni(111): Ab Initio molecular dynamics prediction of molecular beam experiments. The Journal of chemical physics 149 (24) (2019)
Nick Gerrits, Khosrow Shakouri, Jörg Behler, Geert-Jan Kroes
Accurate Probabilities for Highly Activated Reaction of Polyatomic Molecules on Surfaces Using a High-Dimensional Neural Network Potential: CHD3 + Cu(111). The journal of physical chemistry letters 10 (8) (2019)
Egidius W F Smeets, Johannes Voss, Geert-Jan Kroes
Specific Reaction Parameter Density Functional Based on the Meta-Generalized Gradient Approximation: Application to H2 + Cu(111) and H2 + Ag(111). The journal of physical chemistry. A 123 (25) (2019)
Paul Spiering, Khosrow Shakouri, Jörg Behler, Geert-Jan Kroes, Jörg Meyer
Orbital-Dependent Electronic Friction Significantly Affects the Description of Reactive Scattering of N2 from Ru(0001). The journal of physical chemistry letters 10 (11) (2019)
Nick Gerrits, Geert-Jan Kroes
An AIMD study of dissociative chemisorption of methanol on Cu(111) with implications for formaldehyde formation. The Journal of chemical physics 150 (2) (2019)
Nick Gerrits, Davide Migliorini, Geert-Jan Kroes
Dissociation of CHD3 on Cu(111), Cu(211), and single atom alloys of Cu(111). The Journal of chemical physics 149 (22) (2018)
Geert-Jan Kroes, Mark Wijzenbroek, Joseph R Manson
Possible effect of static surface disorder on diffractive scattering of H2 from Ru(0001): Comparison between theory and experiment. The Journal of chemical physics 147 (24) (2018)
Davide Migliorini, Helen Chadwick, Geert-Jan Kroes
Methane on a stepped surface: Dynamical insights on the dissociation of CHD3 on Pt(111) and Pt(211). The Journal of chemical physics 149 (9) (2018)
Helen Chadwick, D Migliorini, Geert-Jan Kroes
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 149 (4) (2018)
Khosrow Shakouri, Jörg Behler, Jörg Meyer, Geert-Jan Kroes
Accurate Neural Network Description of Surface Phonons in Reactive Gas-Surface Dynamics: N2 + Ru(0001). The journal of physical chemistry letters 8 (10) (2017)
Gernot Füchsel, Kun Cao, Süleyman Er, Egidius W F Smeets, Aart W Kleyn, Ludo B F Juurlink, Geert-Jan Kroes
Anomalous Dependence of the Reactivity on the Presence of Steps: Dissociation of D2 on Cu(211). The journal of physical chemistry letters 9 (1) (2017)
Katharina Doblhoff-Dier, Jörg Meyer, Philip E Hoggan, Geert-Jan Kroes
Quantum Monte Carlo Calculations on a Benchmark Molecule-Metal Surface Reaction: H2 + Cu(111). Journal of chemical theory and computation 13 (7) (2017)
Davide Migliorini, Helen Chadwick, Francesco Nattino, Ana Gutiérrez-González, Eric Dombrowski, Eric A High, Han Guo, Arthur L Utz, Bret Jackson, Rainer D Beck, Geert-Jan Kroes
Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces. The journal of physical chemistry letters 8 (17) (2017)