MASTER THESIS TOPICS

Topics:


 

Methodology

-Quantum Mechanics / Molecular Mechanics (QM / MM)
-Methods
ab initio
-Continuous measures of symmetry
-Monte Carlo (MC) Methods, quantum and classical
ab initio Molecular Dynamics
-Molecular and Brownian Dynamics
-Non-equilibrium Statistical Mechanics
-Complex networks

 

Quantum Systems

-Quantum fluids and solids. Bose and Fermi gases
-Quantum Dynamics. Reactivity
-Variational Transition State Theory
-Excited electronic states

Rotation of fullerene in an amphydynamic crystall

Rotation of a fullerene in an amphidynamic crystal

Materials

-Condensed Matter
-Liquids and molecular solutions
-Molecular Magnetism
-Phase Transitions, structural and magnetic
-Biestability. Metastability. Hysteresis
– Irreversible deformacions at nanoscale
-Chemistry of Surfaces. Catalysis
-Nanoparticles, Nanoclusters and nanocrystals

Pt/Pd Nanoparticle in MgO

Platinum and palladium nanoparticles supported by magnesium oxide

Soft Matter

-Mesoscopic modelization
-Complex fluids. Granular fluids. Active matter
-Nanosystems and polymer nanodevices
-Colloids. Polyelectrolytes. Soft nanoparticles
-Macromolecular complexation

Charged spherical nanoparticle in solution

Spherical charged nanoparticle in solution

Biosystems

-QM / MM and MC simulations of complex biochemical processes
-Engineering Protein
-Interaccions LigandProtein. Binding
-Drug design
-Processes in cell membranes
Signal transduction at the cellular level
Spatiotemporal order due to fluctuations
-DiffusionReaction processes in intracellular environments
-Enzyme catalysis
-Macromolecular crowding

Intermediate of an enzymatic reaction of a catalase-peroxydase

Intermediate of an enzymatic reaction in a catalase-peroxidase