New paper! liquid-phase formation enthalpies of 2- & 3-thiophenemethanol, plus vaporization & gas-phase enthalpies/Cp, via combined experiment & theoretical recipe (G3/G3MP2/G4/CBS-QB3 + Boltzmann weighting). Read: sciencedirect.com/science/articl… #thermochemistry #compchem

Photodissociation dynamics of ethyl formate at 193 nm-based synchrotron radiation and ab initio calculations: hydrogen elimination and secondary dissociations - now published in Physical Chemistry Chemical Physics pubs.rsc.org/en/content/art…

Need to quickly view XYZ coordinates without opening heavy software? Here's a simple online tool: just paste your xyz coordinates and see the 3D molecule A perfect resource for students, educators, and chemists 👉 labinitio.org/xyzview/ #CompChem #ChemEd #AcademicTwitter

CBH-BDC Enhanced Δ-ML for Predicting the Accurate Standard Enthalpy of Formation #machinelearning #compchem pubs.acs.org/doi/abs/10.102…

🚨 Just published our latest paper! We propose a tweak to the G4 method that improves formation enthalpy predictions for nitrophenyl and nitrogen-heterocycle compounds — same cost, better accuracy 🔬🔥 DOI: doi.org/10.1063/5.0264…

Thrilled to see this work published! A G4 method tweak for better enthalpy predictions in nitro compounds. Great work with David Ochoa Resendiz, Manuel Solano & J.M. Hernández. From Universidad Tecnológica de Huejotzingo. doi.org/10.1063/5.0264…

Enhorabuena a nuestros compañeros Ángel Martín Pendás Ángel Martín Pendás y Salvador Ordoñez García Salvador Ordóñez, galardonados por la Academia Asturiana de Ciencia e Ingeniería Academia Asturiana de Ciencia e Ingenieria con los Premios a Investigadores Distinguidos 2025. Sección Territorial de Asturias-RSEQ Colegio Oficial de Químicos de Asturias y León

My enjoy is to play chess. Happy day of chess #chess

Locating transition states is often a #compchem challenge. We find that geodesics (shortest length paths) on ML PES can yield excellent initial geometries for transition state optimization on DFT PES (even compared to pure DFT frozen string method/FSM!). Preprint below!

Mathematical Theory of #DeepLearning [download 282-page PDF]: arxiv.org/abs/2407.18384 + + See also this book: amzn.to/3BqaW5e ————— #AI #DataScience #ML #MachineLearning #Calculus #DataScientist #Mathematics #Algorithms

Fuck ML tutorials. This is a collection of 300 ML system design case studies in real world, from Stripe, Spotify, Netflix, Meta, etc. Perfect for interviews and to learn how it’s done in the battlefield. Wish there was a similar thing for agents!

"you should study computer science"

I socially engineered my way to a game of chess against a nobel prize winner at 15 years old. Here's how I pulled it off: (thread)

Absolute cinema

Todavía no termino el doctorado, pero quería seguir aprendiendo. Así que voy por mi segunda maestría.

Por fin se cierra esto, ahora solo falta el examen.

Fui lo suficientemente idiota para haber votado por López Obrador. Tener 20 años era atenuante pero no justificante. Pero quienes votaron por Sheinbaum teniendo doctorado y con la evidencia del sexenio de AMLO no tienen perdón.

They should also do the from PhD to homeless: how I found my way into poverty and insane job market.