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#tddft — Public Fediverse posts

Live and recent posts from across the Fediverse tagged #tddft, aggregated by home.social.

  1. Maciej Spiegel @[email protected] ·

    Pre-proof out! 🌟
    Soranjidiol emerges as a promising heavy-atom-free photosensitizer: doi.org/10.1016/j.jphotobiol.2

    ⚡ Ultrafast ESIPT → long-lived triplet states
    🔦 2-photon absorption → deep tissue action

    #PDT #Photochemistry #Photosensitizer #CompChem #TDDFT #Pharmacy #OpenScience #Science

    #pdt #photochemistry #photosensitizer #compchem #tddft #pharmacy
  2. 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
  3. 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
  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] ·

    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
  6. 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
  7. 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
  8. 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
  9. 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

    #compchem #steom #tddft
  10. 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
  11. 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
  12. 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
  13. 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
  14. 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

    #compchem #steom #tddft
  15. 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
  16. 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
  17. 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

    #tddft #steom #compchem
  18. Zach Bennett @[email protected] ·

    New paper from the Brunold group, go check it out! Laura for the first time identified the isotope-sensitive features of the Co-C and Co-C-N bending and stretching modes in cyanocobalamin.

    There are some really good looking resonance Raman spectra in there. 👀

    #bioinorganic #chemistry #resonanceRaman #spectroscopy #TDDFT #DFT #Ramanspectroscopy
    doi.org/10.1021/acs.inorgchem.

    #bioinorganic #chemistry #resonanceraman #spectroscopy #tddft #dft
  19. Henrique C. S. Junior @[email protected] ·

    Well... yeah! #tddft

    #tddft