I am pleased to share our new publication in the Journal of Molecular Modeling “Tweaking the conjugation effects on a pair of new triazene compounds by targeted deprotonation: a spectroscopic and theoretical overview”. This time with #TDDFT, #STEOM, and implicit vs. explicit solvation. Lots of fun.

https://link.springer.com/article/10.1007/s00894-023-05685-3

#compchem

Single-Figure Presentation (SFP) submission for the next Virtual Winter School on Computational Chemistry is now open! The deadline is 30.01.2023. We are looking forward to seeing your work! #compchem #CompChemVirtual
https://winterschool.cc/

Our new paper is online (and open access!): Near-Infrared-Emitting Meso-Substituted Heptamethine Cyanine Dyes: From the Synthesis and Photophysics to Their Use in Bioimaging #compchem #photochem

https://www.mdpi.com/2227-9040/11/1/47

I'm facing a problem running a STEOM-DLPNO-CCSD calculation. It looks like I don't have enough computational power to go triple zeta. Is cc-pVDZ enough for a CNOH molecule? #compchem #orca #steom

Our new paper "ESIPT-based benzazole-pyromellitic diimide derivatives. A thermal, electrochemical, and photochemical investigation" is available at Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. Come and get it. ;-) https://doi.org/10.1016/j.saa.2022.122050 #photochem #orgchem #compchem