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Pondělí, 28.01.2019 14:00

Dr. Reza Amani (Centrum HiLASE, Fyzikální ústav AVČR, v.v.i.)

Úterý, 29.01.2019 10:00

Ondřej Maršálek (Institute of Physics, Charles University, Czech Republic)

Methodology based on the path integral formulation of quantum mechanics offers a computationally tractable way to include nuclear quantum effects in atomistic simulations of extended condensed-phase systems. Here, we will review some of the required theoretical and algorithmic ingredients, with focus on ab initio molecular dynamics simulations. While all static quantities can be calculated numerically exactly, dynamical information can be obtained from these simulations approximately within the framework of centroid or ring polymer molecular dynamics. Equilibrium isotope effects are...

Čtvrtek, 07.02.2019 16:00

Harry L. Anderson (Oxford University, Department of Chemistry, Chemistry Research Laboratory, Oxford OX1 3TA, United Kingdom, harry [dot] andersonatchem [dot] ox [dot] ac [dot] uk;

Porphyrins are large redox-active π-systems, which makes them interesting components for the construction of molecular wires. Template-directed synthesis can be used to prepare porphyrin nanorings with diameters in the range 2–20 nm, such as the 12-porphyrin nanoring illustrated below (Figure 1). This talk will summarize recent work on charge transport and charge delocalization through these molecules.