LND topic: quantum-chemistry page 1

quantum chemistry

Unlocking the Secrets of NO2+ in Our Atmosphere

December 25, 2025

NO2+ might sound like a mouthful, but it's a big deal in our atmosphere. Scientists have just created the first complete map of this molecule's behavior at high temperatures. This isn't just any map; it's a detailed guide showing how NO2+ vibrates, rotates, and absorbs light. Think of it as a treasu

science

Big Steps in Quantum Chemistry: Simplifying Complex Molecules

May 23, 2025

The quest to understand and predict the behavior of complex molecules just got a boost. A new method has been developed to tackle the intricacies of large molecular systems. This approach sidesteps the usual hurdles by using a clever trick to avoid calculating huge matrices directly. Instead, it rel

science

Unraveling the Secrets of Light Harvesting in Plants

December 21, 2024

Plants use something called Light-Harvesting Complex II (LHCII) to efficiently capture light for photosynthesis. Scientists have been trying to understand how LHCII does this so well. They use quantum chemistry, molecular dynamics, and statistical mechanics to study the pigment molecules in LHCII. I

science

Boosting Accuracy with Floating Orbitals: A New Approach for Large Molecular Complexes

November 18, 2024

Recent progress in local electron correlation methods has made it easier to perform CCSD(T) calculations on large molecules, but achieving the complete basis set (CBS) limit remains challenging due to basis set superposition errors. This is where non-atom-centered or floating orbitals (FOs) come in.