R&D Archives | Arturo Robertazzi

27 May 202425 May 2024By Arturo Robertazzi

Is Molecular Dynamics the Future of Nanoengineering of Construction Materials?

Molecular dynamics to design roads, bridges, and houses? Yes, through nanoengineering of construction materials.

17 May 202411 May 2024By Arturo Robertazzi

Graphite to Diamond: Mechanistic Insights from Molecular Dynamics Simulations

Diamonds aren’t forever; they will eventually turn back into graphite. How does the phase transition from graphite to diamond and back unfold?

7 April 202427 April 2024By Arturo Robertazzi

How Can Coarse-Grained Simulations Reveal Geckos’ Wall-Clinging Skills?

What’s actually going on at the molecular level when geckos get their Spider-Man on? Coarse-grained simulations provide an answer.

27 March 20243 May 2024By Arturo Robertazzi

Quantistry €3 Million Thank You: Let’s Shape the Future of R&D from Quantum to AI

At Quantistry, we are celebrating a significant milestone: €3 million funding to transform chemical and material R&D. From Quantum to AI.

18 March 202428 April 2024By Arturo Robertazzi

Anion-Pi Interactions: Exploring The Land of Opportunity in Chemistry

Once theoretically predicted, then experimentally confirmed, anion-pi interactions have become central in various fields of chemistry.

8 March 202427 April 2024By Arturo Robertazzi

Serendipity in Science: What’s its Fate in the Age of AI?

What’s serendipity? Where does AI fit into the picture? And what can we anticipate for the future of scientific discovery?

27 February 202428 April 2024By Arturo Robertazzi

ReaxFF Molecular Dynamics: Simulating Complexity Beyond Quantum Chemistry

To a quantum chemist, every science problem looks like a quantum chemistry problem. Enter ReaxFF molecular dynamics.

28 January 202427 April 2024By Arturo Robertazzi

All-Atom Molecular Dynamics of SARS-CoV-2: The Computational Microscope’s View of 305 Million Atoms

All-atom molecular dynamics simulations of the SARS-CoV-2 virus, featuring 305 million atoms! Is that even possible? Yes, it is.

8 January 202427 April 2024By Arturo Robertazzi

Machine Learning in Materials Science: A Second Computational Revolution?

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

19 December 202327 April 2024By Arturo Robertazzi

Quantum Chemistry of Molecule-Surface Adsorption: The 30-Year Struggle To Chemical Accuracy

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

29 November 202328 April 2024By Arturo Robertazzi

AI in Drug Discovery: Chasing Dreams, Facing Realities

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

19 November 202327 April 2024By Arturo Robertazzi

Is Machine Learning Going to Replace Computational Chemists?

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

9 November 202327 April 2024By Arturo Robertazzi

Chemical Space to Material Discovery: Simulations and Machine Learning Leading the Way

How astronomical is chemical space? Immensely so. How do we then discover & design the materials of tomorrow? Computation can give us a hand.

20 October 202327 April 2024By Arturo Robertazzi

Curiosity, Ingenuity, Persistence – Andre Geim’s Random Walk to the Discovery of Graphene

From Friday night experiments to the Nobel Prize, let’s walk Andre Geim’s random walk to the discovery of graphene.

30 September 202327 April 2024By Arturo Robertazzi

Bridging Theory and Experiment: 14 Reasons Chemical Simulations Stand as the Third Pillar of R&D

Chemical simulations as the third pillar of research and development? From atomistic insights to sustainability, explore 14 reasons why.

20 September 202327 April 2024By Arturo Robertazzi

60 Years in the Making: AlphaFold’s Historical Breakthrough in Protein Structure Prediction

After decades of scientific pursuit, machine-learning based AlphaFold has revolutionized protein structure prediction.

5 June 202327 April 2024By Arturo Robertazzi

Computer-aided Next-Generation Battery Design: From Edisonian trial-and-error to Atomistic Simulations

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

25 May 202328 April 2024By Arturo Robertazzi

Multiscale Simulations of DNA: From Quantum Effects To Mesoscopic Processes

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

15 May 202327 April 2024By Arturo Robertazzi

Do We Really Need Quantum Computing in Chemical R&D?

Short answer: yes, we do need quantum computing in chemical R&D. The Long answer is what this story is about.

21 April 202327 April 2024By Arturo Robertazzi

Let’s Fight Climate Change With The Computational Design of Metal-Organic Frameworks (MOF’s)

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

8 February 202327 March 2024By Arturo Robertazzi

Quantum Climate Challenge 2023: The Leap Towards a Greener Planet

Can quantum chemistry running on quantum computers help the fight against climate change? Enter Deloitte’s Quantum Climate Challenge 2023.

26 January 202321 December 2023By Arturo Robertazzi

Quantum Chemistry on Quantum Computers: The Ultimate Holy-Grail Combo

Quantum computing promises to take quantum chemistry simulations to the next level. Hey Hal, what do you think about that?