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Journal of the American Chemical Society
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March 3, 2022
Electron and Hole Mobilities in Bulk Hematite from Spin-Constrained Density Functional Theory
Christian S Ahart, Kevin M Rosso, Jochen Blumberger
Journal of Chemical Theory and Computation
|
June 14, 2022
Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package
Christian S Ahart, Kevin M Rosso, Jochen Blumberger
Physical Chemistry Chemical Physics : PCCP
|
February 25, 2020
Polaronic structure of excess electrons and holes for a series of bulk iron oxides
Christian S Ahart, Jochen Blumberger, Kevin M Rosso
Journal of Chemical Theory and Computation
|
July 16, 2024
Enabling Ab Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions
Christian S Ahart, Sergey K Chulkov, Clotilde S Cucinotta
Page
of 1
Search research articles
Search
Showing results (1-10 of 4) with videos related to
Sort By:
Page
of 1
Journal of the American Chemical Society
|
March 3, 2022
Electron and Hole Mobilities in Bulk Hematite from Spin-Constrained Density Functional Theory
Christian S Ahart, Kevin M Rosso, Jochen Blumberger
Journal of Chemical Theory and Computation
|
June 14, 2022
Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package
Christian S Ahart, Kevin M Rosso, Jochen Blumberger
Physical Chemistry Chemical Physics : PCCP
|
February 25, 2020
Polaronic structure of excess electrons and holes for a series of bulk iron oxides
Christian S Ahart, Jochen Blumberger, Kevin M Rosso
Journal of Chemical Theory and Computation
|
July 16, 2024
Enabling Ab Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions
Christian S Ahart, Sergey K Chulkov, Clotilde S Cucinotta
Page
of 1