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Christian S Ahart

3PUBLICATIONS

3CO-AUTHORS

Theoretical quantum chemistryComputational chemistryElectrical energy generation (incl. renewables, excl. photovoltaics)

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Publications (3)

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|Jul 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

|Jun 14, 2022

Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package.

Christian S Ahart, Kevin M Rosso, Jochen Blumberger

|Mar 03, 2022

Electron and Hole Mobilities in Bulk Hematite from Spin-Constrained Density Functional Theory.

Christian S Ahart, Kevin M Rosso, Jochen Blumberger

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Frequent Collaborators

2 joint publications

Kevin M Rosso

2 joint publications

Jochen Blumberger

1 joint publications

Clotilde S Cucinotta

Frequent Collaborators

2 joint publications

Kevin M Rosso

2 joint publications

Jochen Blumberger

1 joint publications

Clotilde S Cucinotta

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