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#steom — Public Fediverse posts

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  1. Henrique C. S. Junior @[email protected] ·

    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.

    link.springer.com/article/10.1

    #compchem

    #compchem #steom #tddft
  2. Henrique @[email protected] ·

    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.

    link.springer.com/article/10.1

    #compchem

    #tddft #steom #compchem
  3. Henrique @[email protected] ·

    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

    #tddft #steom #compchem
  4. Henrique C. S. Junior @[email protected] ·

    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.

    link.springer.com/article/10.1

    #compchem

    #compchem #steom #tddft
  5. Henrique C. S. Junior @[email protected] ·

    🔬 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.
    🔗: mdpi.com/2673-6918/3/3/32
    #CompChem #STEOM #SAPT2 #DFT #Chemistry

    #chemistry #dft #sapt2 #steom #compchem
  6. Henrique @[email protected] ·

    🔬 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

    #compchem #steom #sapt2 #dft #chemistry
  7. Henrique C. S. Junior @[email protected] ·

    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

    #steom #orca #compchem