Christina Susan Abrahan

Postdoctoral research professional with extensive experience in investigating reaction mechanisms in catalytic systems and the molecular behavior of liquid-solid/vacuum interfaces using advanced computational techniques, including density functional theory (DFT) and ab initio molecular dynamics simulations. Proven track record of contributing to cutting-edge research projects aimed at understanding and optimizing electrochemical processes for energy conversion and environmental applications. Adept at collaborating with interdisciplinary teams and effectively communicating complex scientific concepts.

Passionate about advancing the frontiers of knowledge in computational sciences and making meaningful contributions to scientific innovation

Research experience with a strong background within the field of computational sciences with a special focus on computational drug discovery, materials modeling and interface dynamics.

1. Materials discovery: Development of materials theory for catalyst design, electronic structure calculations, surface phase (stability) analysis, micro kinetic modeling: trend analysis across various catalysts (selectivity, production rate and activity studies).
2. Ab initio and atomistic molecular dynamics simulations: solid-liquid interfaces structure and reactivity studies.
3. Structural bioinformatics: Molecular Docking: Computer aided drug design
4. Scripting: Python, Shell/bash, Jupyter notebooks
5. Software: VASP, Gaussian, CP2K, CatMAP, Packmol, Autodock Tools, Visualization tools (VESTA, Chemcraft, VMD, Pymol, GaussView).