Is Molecular Dynamics the Future of Nanoengineering of Construction Materials?
Molecular dynamics to design roads, bridges, and houses? Yes, through nanoengineering of construction materials.
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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?
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Scientific Understanding in the Age of AI Oracles: A Journey Beyond Discovery
How is the concept of scientific understanding evolving in the age of AI? What exactly does this entail, and why does it matter?
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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.
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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.
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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.
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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?
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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.
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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.
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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.
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Graphene to Wisdom: 10 Life Lessons Inspired by Geim’s Nobel Lecture
Andre Geim’s Nobel lecture is a goldmine of science-inspired life lessons. Eager to dig deeper into the wisdom of he who discovered graphene?
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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?
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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.
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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.
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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.
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Large Language Models for Chemistry: Is the Beginning of a New Era?
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.
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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.
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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.
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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.
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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.
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