This week two new UG students started in the lab and we attempted to make a dipyrromethane. The reactions most likely failed, but still it was nice to get back in the lab. I'm exhausted now! On Tuesday we will try again. We stopped the reaction too early!
I'm too busy for Armageddon. One of the good things of Argentina is that we are outside the range of most nuclear powers. On the other hand our president is the dumbest moron in the planet. Yes, even considering...
Another duo of agents dropping today:
El Agente Gráfico
📃 arxiv.org/abs/2602.17902
📽️ www.youtube.com/playlist?lis...
El Agente Sólido
📃 arxiv.org/abs/2602.17886
[1/7]
Some people never get smart.
This is so true. AI can be a good tool when you are already knowledgeable, and then only in moderation. You lose the skills you don't practice. For beginners it is a big mistake.
We’re pleased to announce the 2026 OpenFF Virtual Workshops! Please join us in March and April for workshops on:
- Simulating Post-Translationally Modified Proteins with the OpenFF Rosemary Alpha
- Fitting a SMIRNOFF Force Field with PyTorch
Details linked:
docs.openforcefield.org/en/latest/wo...
This is so cool!!
And here is the preprint for the follow up to the Stimuli-responsive Thiele analogues paper!
#compchem #compchemsky #chemsky
Introducing Diradicaloid Thiele's Hydrocarbon Derivatives as Ligand in Transition Metal Chemistry | ChemRxiv chemrxiv.org/doi/full/10....
Yes it's very annoying. I had already read part of the response and it looked like they had addressed my concerns, but I had not yet read the MS and SI. The paper was good quality but still, I feel I should have had the chance to check the changes were appropriate. It's not that I was overdue.
I had reviewed a paper a couple of months ago requesting major revisions on a couple of specific points. I got it back to review the improved version. I had 2 weeks time, but after 1 week I got an email that my review was no longer needed. What's the hurry?? Kind of have a lot in my plate rn!
Postdoctoral Assistant, structure, dynamics, and intermolecular interactions of membrane-active lipopeptides using NMR, support NMR Expertise Centre Core Facility, Prof. José Martins, Department of Organic and Macromolecular Chemistry, Ghent University, Ghent, Belgium #NMRjobs #NMRchat #NMR 🧲
Finally out! Very happy about this work with Alok Mahata, Biprajit Sarkar et al.!!
#chemsky #science #compchem
Stimuli-Responsive Thiele’s Hydrocarbon Derivatives: Potential Inversion, Strong Electronic Coupling, and Influence of Brønsted/Lewis Acids and Bases | JACS Au pubs.acs.org/doi/10.1021/...
Thank you!
Great news, I was just promoted to Independent Investigator/Researcher in CONICET!
#academicchatter #chemsky
February started with good news. A paper in which I made DFT and CASSCF calculations on diradicaloids was just accepted! Will post when it's online. Very happy about this work! Very grateful to be invited to collaborate with awesome chemists!
I have to write the paper also. I actually don't understand how people pay for that. I would be more proud of uploading unreviewed manuscripts to ChemRxiv than to publish in MDPI (or Frontiers or Hindawi)
Getting constant emails from #MDPI where they invite me to submit articles/reviews etc, followed immediately by saying that the APC is CHF 1200. You are inviting me to give you money? I'm too polite to say here what they can do with their invitations.
Redoxpotentials with ORCA and OPI
Check out the new Jupyter notebook on the calculation of redox potentials with #ORCA and #OPI by #FACCTs Computational Scientist Hagen Neugebauer:
www.faccts.de/docs/opi/nig...
OPI Docs: www.faccts.de/docs/opi/docs/
OPI GitHub: github.com/faccts/opi
#ORCAqc #ORCAPI #CompChem #Python #ChemSky
FACCTs at the JCF FJS 2026
Young, curious scientists are our future. That’s why we’re especially delighted to sponsor this year’s #JCF Frühjahrssymposium in our hometown of Cologne. We’re looking forward to meeting many of you there!
symposium.jcf.io
#FACCTs #FJS2026 #JungesChemieForum #GDCh #ORCAqc #OPI #ChemSky
I'm almost finished with my wooden table with foldable legs. Still needs some screws, stoppers to stop the legs from folding if someone pushes the table, some sanding and termination. For my first carpentry project I'd say it's okay. I learned a lot! Definitely better than doomscrolling!
Fernet Branca is awesome, with Coke obviously.
The engine is Orca. I need to still figure out how to run AIMNet2 in client/server mode as it is apparently much faster that way.
Hi Adrian, I am currently learning how to use the modules. I don't have much experience with MD. But yes the step was too long even with the constraints. My next attempt will be a larger cell, decrease the step to 1-1.5 fs and see if I can split the simulation in several trajectory files.
No this is just ML, but I have done QM/XTB before. I need to try QM/AIMNet2 at some point.
Another CONICET PhD scholarships publications of results, another horrible disappointment. Valuable, dedicated and talented young people, thrown out of Argentina's scientific system.
I was able to do a longer time scale simulation of this system. There are still some problems and things I need to figure out, but here is the video showing the trajectory, with the input file at the end
#chemsky #compchem #aimnet2 #packmol #orca
youtu.be/JocFvLFY_Kk
Well half the Americas have ultra far right presidents. We are on a very dangerous situation.
I was forced in October to update to Win11. I knew it is full of spyware but I didn't know this.
Please look at the video or search
OneDrive + Author Jason K Pargin
www.facebook.com/share/v/1DWb...
LA = latín america
NM = a certain president
I choose not to be specific on political topics in social media.
The events which happened last night are unacceptable. People in LA who think that this is good in any way because NM was bad, are very dumb.
Everything has been so dark for so many years.
