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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How Does CRISPR-Cas9 Edit DNA? Under the Computational Microscope
CRISPR-Cas9: the gene editing tool reshaping our era. How does it cleave the DNA? Let’s take a peep through the computational microscope.
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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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Can Quantum Chemistry Simulations Help Trace the Origin of Life?
From cosmic crucibles to Earth’s primordial soups, can quantum chemistry simulations help us understand how lifeless molecules sparked life?
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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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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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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.
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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.”
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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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Do We Live in a Simulation? Yes, No, Maybe: Insights from 12 Leading Experts
Dive into the age-old debate: “Do we live in a simulation?” Explore experts’ views and join me as we weigh the arguments for and against.
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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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Modeling the Origins of Life: Quantum Simulations of the Primordial Soup
Can quantum simulations of the primordial soup finally crack the mother of all questions: How did Life come to be?
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Digital Alchemy: Computers in Chemistry and the Future of Scientific Discovery
From today’s computers in chemistry to 4 future scenarios of scientific discovery: A post-vacation musing.
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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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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.
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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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Quantum Biology: The Fuzzy Connection Between Quantum Mechanics and Living Things
When you really get down to it, all living things, including humans, are just excitations of the quantum fields. Ergo quantum biology.
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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 Nanoreactor Simulations of The Early Universe: The Dawn of Interstellar Chemistry
What started this whole chemical shebang that we call nature? Quantum nanoreactor simulations of the early universe try to answer.
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Computational Chemistry 2043: A Quantum Peep into the Future
You wake up and brew yourself a refreshing cup of coffee. Your calendar says it’s 2043. Time to run your daily computational chemistry simulations.
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