Christian S Ahart

Publication Activity (10 Years)

Years Active: 2022-2024
Publications (10 Years): 6

Top Topics

Density Functional Theory

Gold Nanoparticles

Top Venues

Journal of chemical theory and computation

Journal of the American Chemical Society

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

Publications

Christian S Ahart, Sergey K Chulkov, Clotilde S Cucinotta
Enabling Ab Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions. Journal of chemical theory and computation 20 (15) (2024)
Christian S Ahart, Sergey K Chulkov, Clotilde S Cucinotta
Enabling Ab Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions. Journal of chemical theory and computation 20 (15) (2024)
Christian S Ahart, Sergey K Chulkov, Clotilde S Cucinotta
Enabling Ab Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions. Journal of chemical theory and computation (2024)
Christian S Ahart, Sergey K Chulkov, Clotilde S Cucinotta
Enabling Ab Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions. Journal of chemical theory and computation 20 (15) (2024)
Christian S Ahart, Kevin M Rosso, Jochen Blumberger
Electron and Hole Mobilities in Bulk Hematite from Spin-Constrained Density Functional Theory. Journal of the American Chemical Society 144 (10) (2022)
Christian S Ahart, Kevin M Rosso, Jochen Blumberger
Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package. Journal of chemical theory and computation 18 (7) (2022)