This is great news! The 25th edition of the Mexican Meeting on Theoretical Physical Chemistry (RMFQT) is in one year and getting closer!
A special number at Theoretical Chemistry Accounts is currently accepting contributions.
Let's celebrate the #CompChem Fiesta!
link.springer.com/collections/...
I think the biggest problem my generation has against the use of AI is that it feels inherently dishonest. It is not.
Very excited to share this new vibe coding product. Electron Localization of Transition Excitations E.L.O.T.E. 😜
Get the MO & AO percentage contributions to each excited state in a single terminal line!
Check our corresponding blog post & GitHub! #CompChem
joaquinbarroso.com/2026/05/27/e...
In photo physics (as in photosynthesis) calculating emission spectra is as-if not more-important as calculating absorption. A new guest blog post on how to do it in Gaussian 16 by @gustavmondragon #CompChem #TDDFT #EmissionSpectra #Spectroscopy
joaquinbarroso.com/2026/03/30/a...
Can Frustrated Lewis Pairs Really Split Water? A New Paper in Inorg. Chem.
Obtaining hydrogen from water is one of those topics that attracts lots of attention from many fronts in chemistry; on paper, it can be clean, elegant, and deceptively simple. In practice, however, water is stubborn and…
Calculating emission spectra with Gaussian16
/home/myself/manuscript_submitted be like:
manuscript.docx
manuscript_rev1.docx
manuscript_rev1_comments.docx
manuscript_rev2_notracks.docx
manuscript_rev3_1_final.docx
manuscript_refs1_1_final_final_notracks.pdf
re_manuscript_4_2_3_1_referees_final_comments_annotated.docx
I've been struggling with some calculations for a couple of days now only to find the solution in my own blog *sigh*
Should I be glad I made a sort of note for my future self or should I be concerned about getting older?
Bond Dissociation Energy with Gaussian16
The strength of a chemical bond can be defined as the change in enthalpy when a bond is homolytically broken into two radicals. Bond dissociation energy is thus the measure of the strength of a bond and, while it is temperature dependent, it can be…
One electron C-C bond or Weak Interaction? New paper in PCCP
The compound spiro-dibenzocycloheptatriene (figure 1) made headlines a year ago by claiming that the ipso carbon atoms across the molecule were bound together by a single electron σ bond. This is truly a seductive idea: that somewhere…
For over a quarter of a century, the Mexican Meeting on Theoretical Physical Chemistry (RMFQT) has served primarily as a national forum, with an increasingly ...
Theoretical Chemistry Accouts (@springer.springernature.com) collaborates with the Mexican Meeting on Theoretical Physical Chemistry (RMFQT) celebrating its 25th edition. Ready for submissions!
Thank to @joaquinbarroso.bsky.social for leading the first steps
#theochem #compchem #quantumchem
