Spectral tuning in cyanobacteriochrome

Journal of Chemical Sciences - The cyanobacteriochromes are characterized by chromophores that are akin to phytochromes, but with a much larger variability in their spectral characteristics. In...

Fragment, Entangle, and Consolidate: Strong Correlation through Bifold Quantum Circuits

An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable...

Excitonic Hamiltonian for Singlet Fission: Beyond a Dimer Model

The importance of singlet fission as a fundamental process with a variety of implications in energy harvesting cannot be overstated. The challenge is to characterize the energy states of these large...

Excitonic Hamiltonian for Singlet Fission: Beyond a Dimer Model

The importance of singlet fission as a fundamental process with a variety of implications in energy harvesting cannot be overstated. The challenge is to characterize the energy states of these large...

High-quality quantum chemical data for spin state determination in transition-metal complexes

Machine learning (ML) models have achieved remarkable success in organic chemistry, where reliable reference data, most commonly from density functional theory (DFT), enable accurate predictions. In...

Mechanism of Reverse Photoconversion in Canonical Bacteriophytochrome

The isomerization of the chromophore is a central photoactivated process in the functioning of a class of proteins called the bacteriophytochrome. This isomerization is affected by the protein...

Delineating the roaming and non-roaming pathways for the NO release in o-nitrofuran and o-nitroth...

The delineation of NO2 roaming and oxaziridine pathways for NO release is experimentally demonstrated using o-nitrofuran and o-nitrothiophene in lieu of nitrobenzene. The excitation energy dependence...

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