DFT Archives | Arturo Robertazzi

Enzymatic Reactions: Quantum Chemistry Modeling of Life’s Catalysts

Can we really investigate enzymatic reactions and estimate their activation energies with quantum chemistry? Let’s talk “cluster approach.”

The journey of machine learning in materials science is just at the beginning. Yet, its impact is already clear.

Theory and experiment battling through three decades: That is the epic tale of quantum chemistry of molecule-surface adsorption.

Is AI the real deal in drug discovery? And if it is, how exactly is it going to disrupt the drug discovery process?

Machine learning is all over: drug discovery, material design, protein structure prediction. As computational chemists, should we be worried?

The discovery of cisplatin: a story of human curiosity and ingenuity inspiring a pivotal turn in medical history.

If I swap the metal in my metal-organic framework, will it be moisture-stable? Soon, we could ask our personal language models for chemistry.

How can we search through the 10^100 permutations of battery materials? The answer lies in computer-aided next-generation battery design.

Multiscale simulations of DNA to tackle a challenge of epic proportions: Embark on a computational journey into the essence of our being.

The computational design of MOFs to improve stability, mechanical properties, and catalytic capabilities can help save the planet.