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Karsten Reuter

Showing results (31-40 of 179) with videos related to

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Physical Review Letters|September 28, 2004
The steady state of heterogeneous catalysis, studied by first-principles statistical mechanicsKarsten Reuter, Daan Frenkel, Matthias Scheffler
Frontiers in Chemistry|April 27, 2019
A Practical Guide to Surface Kinetic Monte Carlo SimulationsMie Andersen, Chiara Panosetti, Karsten Reuter
Nature Computational Science|January 4, 2024
Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representationWenbin Xu, Karsten Reuter, Mie Andersen
Journal of Chemical Theory and Computation|February 9, 2019
Intricacies of DFT+U, Not Only in a Numeric Atom Centered Orbital FrameworkMatthias Kick, Karsten Reuter, Harald Oberhofer
The Journal of Chemical Physics|February 17, 2011
Adlayer inhomogeneity without lateral interactions: rationalizing correlation effects in CO oxidation at RuO2(110) with first-principles kinetic Monte CarloSebastian Matera, Hakim Meskine, Karsten Reuter
The Journal of Chemical Physics|July 5, 2011
On the stability of "non-magic" endohedrally doped Si clusters: a first-principles sampling study of MSi16(+) (M = Ti,V,Cr)Dennis Palagin, Matthias Gramzow, Karsten Reuter
Physical Review Letters|February 1, 2008
Effect of surface nanostructure on temperature programmed reaction spectroscopy: first-principles kinetic monte Carlo simulations of CO oxidation at RuO2(110)Michael Rieger, Jutta Rogal, Karsten Reuter
Physical Review Letters|January 14, 2017
First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO_{2}(110)Thomas Stecher, Karsten Reuter, Harald Oberhofer
The Journal of Chemical Physics|October 3, 2014
Thermodynamics of surface defects at the aspirin/water interfaceJulian Schneider, Chen Zheng, Karsten Reuter
Journal of Chemical Theory and Computation|April 25, 2025
Beyond Numerical Hessians: Higher-Order Derivatives for Machine Learning Interatomic Potentials via Automatic DifferentiationNils Gönnheimer, Karsten Reuter, Johannes T Margraf
Pageof 18

Showing results (31-40 of 179) with videos related to

Sort By:
Pageof 18
Physical Review Letters|September 28, 2004
The steady state of heterogeneous catalysis, studied by first-principles statistical mechanicsKarsten Reuter, Daan Frenkel, Matthias Scheffler
Frontiers in Chemistry|April 27, 2019
A Practical Guide to Surface Kinetic Monte Carlo SimulationsMie Andersen, Chiara Panosetti, Karsten Reuter
Nature Computational Science|January 4, 2024
Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representationWenbin Xu, Karsten Reuter, Mie Andersen
Journal of Chemical Theory and Computation|February 9, 2019
Intricacies of DFT+U, Not Only in a Numeric Atom Centered Orbital FrameworkMatthias Kick, Karsten Reuter, Harald Oberhofer
The Journal of Chemical Physics|February 17, 2011
Adlayer inhomogeneity without lateral interactions: rationalizing correlation effects in CO oxidation at RuO2(110) with first-principles kinetic Monte CarloSebastian Matera, Hakim Meskine, Karsten Reuter
The Journal of Chemical Physics|July 5, 2011
On the stability of "non-magic" endohedrally doped Si clusters: a first-principles sampling study of MSi16(+) (M = Ti,V,Cr)Dennis Palagin, Matthias Gramzow, Karsten Reuter
Physical Review Letters|February 1, 2008
Effect of surface nanostructure on temperature programmed reaction spectroscopy: first-principles kinetic monte Carlo simulations of CO oxidation at RuO2(110)Michael Rieger, Jutta Rogal, Karsten Reuter
Physical Review Letters|January 14, 2017
First-Principles Free-Energy Barriers for Photoelectrochemical Surface Reactions: Proton Abstraction at TiO_{2}(110)Thomas Stecher, Karsten Reuter, Harald Oberhofer
The Journal of Chemical Physics|October 3, 2014
Thermodynamics of surface defects at the aspirin/water interfaceJulian Schneider, Chen Zheng, Karsten Reuter
Journal of Chemical Theory and Computation|April 25, 2025
Beyond Numerical Hessians: Higher-Order Derivatives for Machine Learning Interatomic Potentials via Automatic DifferentiationNils Gönnheimer, Karsten Reuter, Johannes T Margraf
Pageof 18