CV

Curriculum vitae PDF

Research

• Research Associate in Computational Nano-Electrochemistry, Imperial College London (2022-2024).

Education

• PhD Condensed Matter and Materials Physics, University College London (2018-2022).
• MSc. Chemistry and Molecular Physics (First class Honours), University of Nottingham (2014-2018).

Conferences and related events

• Materials and Molecular Modelling Hub, 2023. Poster presentation.
• Particles at Exascale MPI/OpenMP training, 2023.
• Supercomputer modelling of advanced materials at the Royal Society, 2022. Poster presentation.
• Psi-k, 2022. Poster presentation.
• Computational Molecular Science, 2019. Poster presentation.
• Research Group Seminar at Chicheley Hall, 2022. Oral presentation.
• Thomas Young Centre Student Day, 2019. Poster presentation.
• CP2K Users and Developers symposium at Imperial College London, 2019.
• Helsinki Winter School in Theoretical Chemistry, 2018.
• CP2K Summer School at Daresbury Laboratory, 2018.

Publications

Polaronic structure of excess electrons and holes for a series of bulk iron oxides

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

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

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

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

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.