TC 2018 - International Workshop on Theoretical and Computational Chemistry and its Applications

Molecular Dynamics simulations of simulations of complex systems; strategies for optimisation of the computing resources (parallel and distributed computing); Basis sets for the quantum treatment of molecular dynamics and intermolecular interactions in gas phase and gas-surface systems; Molecular energy transfer in gaseous systems of interest in atmospheric chemistry, astrochemistry and gaseous flows; photoionization processes; chirality in molecular collisions; Dynamics and kinetics simulations reusing the computed electronic structure information generated by ab initio calculations for the database; Design andimplementation of accurate and fast algorithms on parallel and distributed platforms (such as Grids and Clouds) to maximize performances extending the available information on molecular interactions Quantum chemical calculations for molecular structure and dynamics(DFT, TDDFT, Car–Parrinello molecular dynamics….)