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
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
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
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.
