We have received a very useful feedback from the members of the editorial board of Theor. Chem. Acc. journal, working now on it! Thank you

link.springer.com/journal/214/...

#theochem #compchem #theochemsky #compchemsky

Fluorescence Modulation through the Inverted Energy Gap Law in Triply N−B←N‐Containing Windmill‐Shaped Triazines A novel class of heterocyclic molecules exhibits uncommon fluorescence phenomena, displaying more redshifted emission yet concurrently achieving heightened fluorescence efficiency, which appears to v...

...yet another example, where Fermi's Golden Rule doesn't work for the nonradiative decay of conjugated organic molecules doi.org/10.1002/anie...
#ChemSky #CompChemSky #theochem #compchem #OLEDs #theochemsky

Enhancing Reverse Intersystem Crossing with Extended Inverted Singlet–Triplet (X−INVEST) Systems Extended systems with an inverted singlet–triplet gap (X-INVEST) are designed by merging two INVEST cores in a Uthrene-like architecture. The energy proximity characterizing the four lowest excited s....

1+1=2? Not always! Topology matters to boost the Reverse Intersystem Crossing in extended #INVEST compounds. Thanks to Gaetano Ricci, Yoann Olivier, and Alessandro Landi for this nice work published in Advanced Optical Materials #theochem #compchem #OLEDs #theochemsky #compchemsky #chemsky

Searching the Best Double-Hybrid Density Functional to Correctly Predict the Singlet–Triplet Excited-State Inversion in Organic Systems The theoretically disclosed, and experimentally confirmed, energy inversion of the lowest singlet (S1) and triplet (T1) excited states of organic molecules (i.e., Hund’s rule violation) is investigate...

pubs.acs.org/doi/10.1021/...

Our last contribution to disclose which method can efficiently predict the excited-state Hund’s rule violation: collaboration between @ctm-itodys.bsky.social , U. Namur (Belgium) and our group!

#theochem #compchem #DFT #theochemsky #compchemsky

Slides prepared for a seminar next week invited by the Dept. of Chemistry at Vrije Universiteit Brussel (VUB) A big thank to Frank De Proft for the invitation!
#theochem #compchem #DFT #theochemsky #compchemsky

I processed as Editor-in-Chief of Theor. Chem. Acc. more than 200 submissions the last three months, not a bad number I think!
#theochem #compchem #compchemsky #theochemsky #chemsky

Submitted this perspective (by invitation) to Advanced Optical Materials! Another example (excited-states Hund’s rule violation) where calculations did their job first and experiments confirmed later #compchem #theochem #DFT #compchemsky #theochemsky #chemsky

#chemsky #compchemsky #theochemsky