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Posts by Collection
portfolio
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publications
Polaronic structure of excess electrons and holes for a series of bulk iron oxides
Published in Physical Chemistry Chemical Physics, 2020
Recommended citation: Ahart, C. S., Blumberger, J. & Rosso, K. M. Polaronic structure of excess electrons and holes for a series of bulk iron oxides. Phys. Chem. Chem. Phys. 22, 10699–10709 (2020).
Electron and Hole Mobilities in Bulk Hematite from Spin-Constrained Density Functional Theory
Published in Journal of the American Chemical Society, 2022
Recommended citation: Ahart, C. S., Rosso, K. M. & Blumberger, J. Electron and Hole Mobilities in Bulk Hematite from Spin-Constrained Density Functional Theory. J. Am. Chem. Soc. 144, 4623–4632 (2022).
Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package
Published in Journal of Chemical Theory and Computation, 2022
Recommended citation: Ahart, C. S., Rosso, K. M. & Blumberger, J. Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package. J. Chem. Theory Comput. 18, 4438–4446 (2022).
Transitional surface Pt carbide formation during carbon nanotube growth
Published in Carbon, 2024
Recommended citation: Nerl, H. C., Ahart C. S., Eljarrat, A., Koch C. T., Cucinotta C. S. & Plodinec, M. Transitional surface Pt carbide formation during carbon nanotube growth. Carbon, 228, 119399, 2024.
Enabling Ab-Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions
Published in Journal of Chemical Theory and Computation, 2024
Recommended citation: Ahart, C. S., Chulkov, S. K. & Cucinotta, C. S. Enabling Ab-Initio Molecular Dynamics under Bias: The CP2K+SMEAGOL Interface for Integrating Density Functional Theory and Non-Equilibrium Green Functions. J. Chem. Theory Comput. 2024.
talks
Talk 1 on Relevant Topic in Your Field
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Conference Proceeding talk 3 on Relevant Topic in Your Field
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teaching
Teaching experience 1
Undergraduate course, University 1, Department, 2014
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Teaching experience 2
Workshop, University 1, Department, 2015
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