My expertise is: (1) ab-initio methods development and (2) atomistic modeling of materials with complex structure and dynamics.
Currently, my research activities are: high pressure; crystal structure prediction; high-throughput materials discovery; exciton-induced degradation in OLED/polymer materials; computational NMR and EPR spectroscopy; industry-motivated problems.
My past research activities were: materials for solar energy capture and production; structure, chemistry and mechanical properties of cement; atomistic simulations of iron and steel interface solidification; friction; high-k dielectrics; structure and reactivity of amorphous silica surfaces.
PROJECTS
• Coordinator of Samsung GRO “Exciton- and polaron-induced degradation of OLED materials”,
2015-2018
• PI of Center for Materials Crystallography (CMC), Aarhus University, Denrmark, 2015-2020
RESEARCH INTERESTS
• Ab initio simulations
• High-throughput materials discovery
• Crystal Structure _Prediction
• High pressure
• Code development
• Computational spectroscopy
SCIENTIFIC SKILLS
• Ab-initio calculations
• Density Functional Theory
• Molecular Dynamics & Monte Carlo
• Machine Learning
• Quantum Espresso
RESEARCH AREA
RESEARCH AREA
Research Groups
