67 citations · 229 across the 9 of their papers we have counts for
3 papers · 1 filter
The Reaction Mechanism of the Azide-Alkyne Huisgen Cycloaddition
Martina Danese, Marta Bon, GiovanniMaria Piccini +1
The azide-alkyne Huisgen cycloaddition has a key role in click chemistry and configures as powerful tool in pharmaceutical and medicinal chemistry. Although this reaction has alrea…
A microscopic description of acid-base equilibrium
Emanuele Grifoni, GiovanniMaria Piccini, Michele Parrinello
Acid-base reactions are ubiquitous in nature. Understanding their mechanisms is crucial in many fields, from biochemistry to industrial catalysis. Unfortunately, experiments only g…
Accurate quantum chemical free energies at affordable cost
GiovanniMaria Piccini, Michele Parrinello
Free energy sampling methods allow studying the full dynamics of activated processes. Unfortunately, the affordable accuracy of the potential describing the energy and forces of th…