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The Journal of Chemical Physics
|
July 5, 2013
Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT)
Reinhard J Maurer, Karsten Reuter
ACS Omega
|
August 29, 2019
Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis
Johannes T Margraf, Karsten Reuter
Physical Review Letters
|
October 15, 2016
Hot Adatom Diffusion Following Oxygen Dissociation on Pd(100) and Pd(111): A First-Principles Study of the Equilibration Dynamics of Exothermic Surface Reactions
Vanessa J Bukas, Karsten Reuter
The Journal of Chemical Physics
|
February 24, 2019
Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches
Georg S Michelitsch, Karsten Reuter
The Journal of Chemical Physics
|
January 9, 2017
Phononic dissipation during "hot" adatom motion: A QM/Me study of O<sub>2</sub> dissociation at Pd surfaces
Vanessa J Bukas, Karsten Reuter
Journal of Chemical Theory and Computation
|
February 19, 2021
Thermodynamic Cyclic Voltammograms Based on <i>Ab Initio</i> Calculations: Ag(111) in Halide-Containing Solutions
Nicolas G Hörmann, Karsten Reuter
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
April 13, 2021
Thermodynamic cyclic voltammograms: peak positions and shapes
Nicolas Georg Hörmann, Karsten Reuter
The Journal of Physical Chemistry. A
|
July 10, 2018
Making the Coupled Cluster Correlation Energy Machine-Learnable
Johannes T Margraf, Karsten Reuter
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
December 8, 2018
Computational design of metal-supported molecular switches: transient ion formation during light- and electron-induced isomerisation of azobenzene
Reinhard J Maurer, Karsten Reuter
Angewandte Chemie (International Ed. in English)
|
October 26, 2012
Bistability loss as a key feature in azobenzene (non-)switching on metal surfaces
Reinhard J Maurer, Karsten Reuter
Page
of 18
Search research articles
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Showing results (11-20 of 179) with videos related to
Sort By:
Page
of 18
The Journal of Chemical Physics
|
July 5, 2013
Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT)
Reinhard J Maurer, Karsten Reuter
ACS Omega
|
August 29, 2019
Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis
Johannes T Margraf, Karsten Reuter
Physical Review Letters
|
October 15, 2016
Hot Adatom Diffusion Following Oxygen Dissociation on Pd(100) and Pd(111): A First-Principles Study of the Equilibration Dynamics of Exothermic Surface Reactions
Vanessa J Bukas, Karsten Reuter
The Journal of Chemical Physics
|
February 24, 2019
Efficient simulation of near-edge x-ray absorption fine structure (NEXAFS) in density-functional theory: Comparison of core-level constraining approaches
Georg S Michelitsch, Karsten Reuter
The Journal of Chemical Physics
|
January 9, 2017
Phononic dissipation during "hot" adatom motion: A QM/Me study of O<sub>2</sub> dissociation at Pd surfaces
Vanessa J Bukas, Karsten Reuter
Journal of Chemical Theory and Computation
|
February 19, 2021
Thermodynamic Cyclic Voltammograms Based on <i>Ab Initio</i> Calculations: Ag(111) in Halide-Containing Solutions
Nicolas G Hörmann, Karsten Reuter
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
April 13, 2021
Thermodynamic cyclic voltammograms: peak positions and shapes
Nicolas Georg Hörmann, Karsten Reuter
The Journal of Physical Chemistry. A
|
July 10, 2018
Making the Coupled Cluster Correlation Energy Machine-Learnable
Johannes T Margraf, Karsten Reuter
Journal of Physics. Condensed Matter : an Institute of Physics Journal
|
December 8, 2018
Computational design of metal-supported molecular switches: transient ion formation during light- and electron-induced isomerisation of azobenzene
Reinhard J Maurer, Karsten Reuter
Angewandte Chemie (International Ed. in English)
|
October 26, 2012
Bistability loss as a key feature in azobenzene (non-)switching on metal surfaces
Reinhard J Maurer, Karsten Reuter
Page
of 18