Keeper L. Sharkey Quantum Chemistry And Computing For The Curious May 2026

Why does a molecule smell? How could a computer solve a problem in seconds that would take a classical machine billions of years? And what do these two questions have in common?

But electrons do not obey the rules of our everyday world. They obey quantum rules. A classical electron is like a marble on a table. You can point to it: “There.” Why does a molecule smell

Here is what that unlocks: Instead of approximating (as classical methods like DFT do), a quantum computer could solve the Schrödinger equation directly for small-to-medium molecules. You could watch a bond break and form in real quantum time. 2. Catalyst Design The Haber-Bosch process (which makes fertilizer for half the world’s food) uses an iron catalyst. We don’t fully understand why it works. A quantum simulation could reveal the mechanism, allowing us to design catalysts that work at room temperature and pressure—saving massive energy. 3. Battery Materials Simulating electron flow in novel lithium-sulfur or solid-state electrolytes. A quantum computer could search through millions of candidate materials in the time it takes a classical supercomputer to test one. 4. Nitrogen Fixation & Carbon Capture Enzymes like nitrogenase fix nitrogen at ambient conditions—something industry cannot replicate. Understanding their quantum electron dynamics could unlock green chemistry for fuel production and carbon recycling. Part 5: But We Are Not There Yet (The Honest Truth) Let’s be curious but clear-eyed. But electrons do not obey the rules of our everyday world

But electrons do not think in bits. They think in superpositions —0 and 1 at the same time, with a certain probability for each. You can point to it: “There

To simulate one entangled electron on a classical machine, you need to track an enormous list of probabilities. For 300 entangled electrons? You would need more bits than there are atoms in the observable universe.