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

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. #compchem

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

🔬 We're pleased to announce the publication of our research paper titled “Thiazolidine-Based Fluorescent Chiral Ionic Liquids for Trace Copper(II) Ion Sensing” in the Compounds journal.
🔗: https://www.mdpi.com/2673-6918/3/3/32
#CompChem #STEOM #SAPT2 #DFT #Chemistry

Certainly!

🔬 We're pleased to announce the publication of our research paper titled “Thiazolidine-Based Fluorescent Chiral Ionic Liquids for Trace Copper(II) Ion Sensing” in the esteemed Compounds journal. We invite scholars and professionals to access and review our findings.
🔗: https://www.mdpi.com/2673-6918/3/3/32
#CompChem #STEOM #SAPT2 #DFT #Chemistry

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

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