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Nd(0001): a spin glass with a twist?
Disputation: Dynamics of Magnetic Molecules under Electrical Control
This thesis theoretically studies the dynamics of molecular magnets under electrical control.
Elemental 2D materials beyond graphene: Insights from computational theory.
Disputation: Materials Modelling for Energy Harvesting: From Conversion to Application through Storage
In this PhD thesis, ab initio density functional theory along with molecular dynamics and global optimization methods are used to unveil and understand the structures and properties of energy relevant materials.
Disputation: Computational Studies of 2D Materials: Application to Energy Storage and Electron Transport in Nanoscale Devices
The field of two-dimensional (2D) layered materials provides a new platform for studying diverse physical phenomena that are scientifically interesting and relevant for technological applications. Novel applications in electronics and energy storage harness the unique electronic, optical, and mechanical properties of 2D materials for design of crucial components.
Electronic, magnetic and phononic excitations as competing drivers of lattice motion: Ultrafast x‐ray diffraction experiments
Disputation: Defect Thermodynamics and Kinetics in Polyanionic Cathodes: A Theoretical Roadmap for Na-ion based Batteries and Hybrid Supercapacitors
Disputation: Water Splitting Mechanism on 2D Catalytic Materials: DFT based Theoretical Investigations
In this thesis, we have envisaged systematic investigation to predict the water splitting mechanism on ultra-thin two-dimensional (2D) materials using cutting edge computation.
Seminar: VASP Best Practices