• Developed hybrid Monte Carlo code in Python programming language leveraging LAMMPS for molecular dynamics runs and energy evaluations during every trial move in 2D Ruddlesden-Popper perovskite layer exchange simulation; - adapted the code to run both on the GPUs and CPUs, employing updated machine-learned interatomic potential based on the bispectrum descriptor, as implemented in the Spectral Neighbor Analysis Potential (SNAP), # results from the simulations were presented at the Materials Research Society (MRS) Conference in Singapore (05-2023) and International Conference on Molecular Simulation (ICMS) in Taipei, Taiwan (10-2023); • Performed on-the-fly Machine Learning Ab-initio Molecular Dynamics (ML-AIMD) simulations in Vienna Ab-initio Simulation Package (VASP) of lithium intercalation in anode material in Li-ion battery, - to explore the difference in capacity between different variations of anode material (in progress); * all calculations carried out on Taiwania I, II and III supercomputers; * National Science and Technology Council (NSTC) postdoctoral fellowship --- @ Computational Nanomaterials & Nanomechanics Lab

• Developed a Grand Canonical Monte Carlo (GCMC) 2D perovskite crystal growth simulation code in Python programming language, employing the machine-learned potential, leveraging PyLammps library as an interface to LAMMPS molecular simulation package for energy evaluations of the supercell structures during the trial moves; • Trained the machine-learning enabled potential for butylammonium (BA) based 2D perovskite material employing the Behler-Parrinello feed-forward neural network (FFNN) method based on the Gaussian descriptor as implemented in Atomistic Machine-learning Package (AMP); • Assembled a training set from ab-initio molecular dynamics trajectories (AIMD) including the most important inter-atomic contributions in 2D perovskite material as an input for the subsequent machine learning of the artificial neural network (ANN) force-field; • Carried out the surface structure of low-index facets in 2D Ruddlesden-Popper material from density functional theory (DFT) calculations, - extracted surface features revealed that low surface energies stem from hydrogen bond shortening increasing the strength of Coulomb interaction between organic cations and iodine atom; # results presented at the WCCM ECCOMAS Conference in Paris, France (01-2021); • DFT study of adsorption of small organic molecule on lead-free antimony-based all-inorganic perovskite, - calculations revealed noticeably stronger affinity of O atom within the N-methylpyrrolidone (NMP) molecule to Cs atom in all-inorganic Cs3Sb2I9 perovskite compared to S atom within thiourea (TU) leading to better morphology and increased stability of the active layer of the solar cell device; • Carried out large scale DFT study of intertwined defect in 2D layered Ruddlesden-Popper 2D perovskite material in VASP, - extracted the band structure and density of states (DOS) of the resulting trajectories reveal shallow defects and Fermi level pinning features in the material; * all calculations carried out on Taiwania I, II and III supercomputers; --- @ Computational Nanomaterials & Nanomechanics Lab

• Carried out metadynamics simulations of methylammonium lead-iodide (MAPbI3) soft crystal using DL_POLY Classic molecular dynamics simulation software; - extracted the free energy surface (FES) and the energy barrier for crystal nucleation from amorphous phase at different temperatures; # results including the energy barriers and critical nuclei presented at the Association of Computational Mechanics Conference (ACMT) in Tainan, Taiwan (10-2017)}; • Carried out the Temperature Accelerated Dynamics (TAD) simulations of cation defect in MAPbI3 crystal in LAMMPS Molecular Dynamics Simulator, - results revealed different diffusion barrier and cation pathways with and without applied external electric field; • Molecular dynamics simulations of methylammonium lead-iodide (MAPbI3) soft crystal, performed in LAMMPS molecular dynamics simulation software - to test the phase stability and temperature limits of the MAPbI3 interatomic potential; * all simulations carried out on local cluster including 16 core and 12 core notes --- @ Computational Nanomaterials & Nanomechanics Lab

• Commenced experiments to investigate cellular responses in hypoxic environment generated by spatially controlled chemical reactions within the PDMS-based microfluidic device; • Performed the simulation tests of the flow regime in the microfluidic device using COMSOL Multiphysics simulation package; • Fabricated PDMS-based microfluidic devices for hypoxia study; • Cell culture - passaging cells on daily basis; @ Lab for Integrated Biomedical Microdevices

• Lab rotation @ Molecular and Material Modeling Lab [Institute of Atomic and Molecular Sciences] (02-2015 - 04-2015), - literature review of available classical H2O force-field models (TIP3P, TIP4P) to study phase transition in water from molecular dynamics simulations; • Lab rotation @ Polymer Physics and Complex Fluids Group [Institute of Physics] (09-2014 - 01-2015), - literature review of DNA in nanoconfinement from molecular dynamics simulations study, - literature review and project proposal for polymer-based solar cell active layer material study from molecular dynamics simulations;

• Developed a polystyrene CAPE-OPEN compliant batch reactor unit operation using C# programming language, - applied in CAPE-OPEN compliant chemical engineering process simulation packages (Aspen Plus, COCO Simulator); • Developed an interface to a polystyrene batch reactor using Visual Basic for Applications (VBA) and Excel as a front-end for parameter input, - presented as an intermediate working model to a chemical industry partner on the project; • Developed a beta version of a polystyrene batch reactor stand-alone application integrating both front-end in C#, and back-end in Fortran programming language using Microsoft Visual Studio, - facilitated a simulation of the batch reactor output based on the chosen input parameters; * Under the 'Multimod' [Multiscale modeling] project hosted by the Aristotle University of Thessaloniki, Marie Curie fellowship

• streamlined raw materials ratio, tunnel dryer and furnace mass/heat transfer calculations using SMath Studio (MathCAD equivalent), - to facilitate the choice of process parameters; • controlled the quality of raw materials and final product on a daily basis; • performed a measurement of a tunnel dryer, - for the subsequent software visualization and mathematical modelling;

• Blood serum analysis, Olympus blood analyzer operator, - handled the blood samples, classified obtained results;

• Desktop PC software and hardware maintenance, - OS, application install, troubleshooting computer hardware issues and repairs; • Desktop publishing, - PowerPoint presentations, book chapters for the faculty PIs;