Is Molecular Dynamics the Future of Nanoengineering of Construction Materials?
Molecular dynamics to design roads, bridges, and houses? Yes, through nanoengineering of construction materials.
Read moreTag: Quantum_Chemistry
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.
Read more
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?
Read more
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.
Read more
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.
Read more
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.
Read more
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.
Read more
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.”
Read more
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.
Read more
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?
Read more
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.
Read more
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.
Read more
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.
Read more
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?
Read more
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.
Read more
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.
Read more
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.
Read more
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.
Read more
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.
Read more
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.
Read more
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.
Read more
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.
Read more
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.
Read more
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.
Read more
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?
Read more
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.
Read more
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.
Read more
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?
Read more
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.
Read more
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.
Read more
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?
Read more