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Catalytic Properties of Defect-Laden 2D Material from First-Principles
From Excited Charge Dynamics to Cluster Diffusion: Development and Application of Techniques Beyond DFT and KMC
A Theoretical Investigation of Small Organic Molecules on Transition Metal Surfaces
Parallel fabrication and transport properties of carbon nanotube single electron transistors
Prediction of Optical Properties of Pi-Conjugated Organic Materials for Technological Innovations
Theoretical and Computational Studies of the electronic, Structural, Vibrational, and Thermodynamic Properties of Transition Metal Nanoparticles
Growth and doping of MoS2 thin films for electronic and optoelectronic applications
Computational Approach to Electrocatalysis
Optical and Magnetic properties of nanostructures
Fundamental core effects in Co-Cr-Fe-Ni based high entropy alloys
Electronic and Optoelectronic Transport Properties of Carbon Nanotube/Organic Semiconductor Devices
Electronic Structure of Metal (Al, Cu) Doped Carbon Nanotubes and the Resultant Conduction of the Hybrid Materials
Model Nanocatalysts with Tunable Reactivity: Tailoring the Structure and Surface Chemistry of Nanomaterials for Energy and Alternative Fuels Catalysis
Theoretical Studies of Nanostructure Formation and Transport on Surfaces
Electronic transport and correlations in single magnetic molecule devices
Computational Approach to the Problems of Electro- and Photo-Catalysis