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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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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When Will RNA Structure Prediction Get Its AlphaFold Breakthrough?
We’ve mastered predicting protein structures from their sequences. Can we now replicate this success with RNA structure prediction?
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Water’s Hydrogen Bonds: What Makes Them Vital for Life As We Know It?
How can water’s hydrogen bonds have such a colossal impact on the existence of life on Earth and, potentially, everywhere else?
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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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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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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?
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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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The Lifesaving Hunch: How Rosenberg’s Unexpected Discovery of Cisplatin Changed Medicine
The discovery of cisplatin: a story of human curiosity and ingenuity inspiring a pivotal turn in medical history.
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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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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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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.
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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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7 Noncovalent Interactions in Proteins: The Hidden Architects of Structures and Functions
Noncovalent interactions in proteins: the flexible wonders that bestow proteins the magic of three-dimensionality.
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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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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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From Earth to the Cosmos: How Hydrogen Bonds Shape Life
They used to call me Dr. Hydrogen Bond. I was such a fan. Now, it turns out, hydrogen bonds might just be the secret ingredient of life.
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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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Predicting The Hydrogen Dissociation Energy: The 100-Year Battle of Quantum Chemistry vs. Experiment
After a century of predictions on the hydrogen dissociation energy, is it now time to freak out and question the fundamental laws of physics?
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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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Beyond The Stars: Astrochemistry’s Hunt For The Molecules of Life
Astrochemistry has discovered over 200 molecular species in the void of space. But the hunt for the molecules of life is not over yet.
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The Evolution of Quantum Chemistry: From Pencil and Paper to Quantum Computing
How did quantum chemistry evolve from the early days when Schrödinger wrote down his equation to today’s quantum computing hype?
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Cosmic Clues: 5 Books to Understand the Universe
Looking for books to understand the universe? Here 5 captivating reads that’ll make you question everything you thought you knew.
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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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Holy Crap, Did We Just Discover a New Type of Chemical Bond?
The true story of how I went from almost having to leave Berlin to contributing to the discovery of the anion-pi Interactions in proteins.
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On a Multidimensional Adventure to the City of Petra
In a higher-dimensional universe, you have always been born, you have always been falling in love, you have always been dying.
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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?
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8 Books To Savor The Forever Years of Weimar Berlin
Hot Cabaret , “apolitical” writers and artists, scientists who changed the mathematics of the universe – That and more is “Weimar Berlin.”
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Unveiling Literature’s Genetic Code: Bioinformatics Meet Shakespeare
Shakespeare’s DNA? Dante’s RNA Infernal Structures? Discover Literature’s Genetic Code through bioinformatics.
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The Key To A Successful Novel? Revise Until You Throw Up
How to revise your novel? Learn from Erwin Schrödinger. Cut, rewrite, repeat. Aim at perfection. Do the best you can.
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From Pages to Algorithms: Exploring the World of Digital Humanities
A revolutionary approach is necessary to navigate the quasi-infinity of text produced by mankind. That approach is the Digital Humanities.
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The Best Years of Galileo’s Life: A Visit to Padua
Visit the magnificent city of Padua, home to Galileo, the polymath who pointed a telescope at the stars and invented modern astronomy.
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