Merlino - Computational insights on the molecular basis of the inhibition of Prostaglandin Endoperoxide H Synthase 2 (PGHS-2 or COX-2) activity by nitroarachidonate
Amphi Friedel
Alicia Merlino
11:10 - 11:30 (20min)
Pichierri - Cs+/pi interactions and the capture of environmental radiocesium
Quertinmont - Assessing Density Functional Theory Approaches for Predicting the Structure and Relative Energy of Salicylideneaniline Molecular Switches in the Solid State
Amphi Friedel
Jean Quertinmont
11:30 - 11:50 (20min)
Gomes - Frozen-density embedding calculation of second-order magnetic properties in the relativistic framework
Sicilia - Theoretical studies on the mechanism of ammonia borane and amine–borane dehydrogenation by precious and non-precious transition metal-based catalysts
Amphi Friedel
Emilia Sicilia
16:10 - 16:30 (20min)
Herrera - Chemical Reactivity: Undertstanding Reaction Mechanisms from The Reaction Force and The Reaction Electronic Flux Perspective