The understanding of selectivity in reactions exhibiting nonstatistical dynamics is impeded
by the limitations of trajectory studies with regard to nuclear quantum effects, especially …

In the present letter, we investigate the double proton transfer (DPT) tautomerization process
in guanine–cytosine (GC) DNA base pairs. In particular, we study the influence of the …

The competitive threshold collision-induced dissociation (TCID) of the ternary complex [amb
5+ Zn (II)+ NTA]−→[amb 5+ Zn (II)]−+ NTA or→[NTA+ Zn (II)]−+ amb 5, where amb 5= His …

In this work, we characterize the temperature dependence of kinetic properties in heavy
atom tunneling reactions by means of molecular dynamics simulations, including nuclear …

Prebiotic chemistry is the study of chemical reactions at the origins of life on earth. It is a very
wide subject that requires the contribution of many scientific fields, including numerical …

In this work, we characterize the temperature dependence of kinetic properties in heavy
atom tunneling reactions by means of molecular dynamics simulations, including nuclear …

Atomic-scale simulations of ammonia hydrates pose major theoretical and numerical
challenges for several reasons. The description of disordered and/or frustrated systems …

In this seminar, we will present recent theoretical advances in studying the fundamental
processes related to chemical reactivity. In particular, we will distinguish between …

In this seminar I shall present how chemical dynamics can explain reactivity in gas phase of
different systems from relatively small to large biomolecules and be at the basis of fully …