Continuous unitary transformations repeatedly evaluate the same operator algebra as the coefficients of a Hamiltonian and its observables evolve. We compile these algebraic relationships once into a numerical operation graph that can be saved and reused for new coefficient sets, additional operators, derivatives, and f...
The complicated physicochemical properties of metal complexes that exhibit thermal spin crossover make it difficult for routine electronic structure calculations to yield an accurate transition temperature prediction, T1/2. The difficulty lies in the intricate connection between the spin-crossover energy, which is a mo...
Angel Albavera-Mata, D. Mejía-Rodríguez, N. Govind et al.· Journal of Chemical Theory a...· 0 citations
Proton-coupled electron transfer (PCET) is foundational to catalysis, bioenergetics, and energy conversion, yet directly observing the interplay between electronic redistribution, protonation, and solvent reorganization remains challenging. We combine femtosecond optical spectroscopy, ultrafast N K-edge X-ray absorptio...
Abdullah Kahraman, Michael Sachs, Soumen Ghosh et al.· Nature Communications· 0 citations
We use cookies to run the site and, with your consent, for analytics and to show ads.
See our Cookie Policy.
