Proton transport in soft matter:
Proton-transfer reactions in liquids and polymers,
proton-transfer reactions at functionalized surfaces,
water-free proton transport,
Monte-Carlo code development.
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Two-dimensional layered materials:
Structural, electronic, and mechanical properties of 2D layered materials,
simulated nanoindentation.
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Cadmium chalcogenide nanoparticles:
CdS clusters and nanoparticles,
CdSe/CdS core-chell nanoparticles,
structural, electronic and optical properties,
linear-response excitation spectra.
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Inorganic and carbon nanotubes:
MoS₂ and TiS₂ nanotubes,
molecular junctions between carbon nanotubes and carbon chains,
intrinsic twist of chiral nanotubes,
mechanical properties of nanotubes.
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Global geometry optimization approaches:
Genetic algorithms
Density-functional tigh-binding genetic algorithm
Size-dependent structural and electronic properties of metal clusters,
Metcar clusters,
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