Oriana Brea

g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method For the Elements H to Lr (Z=1–103) www.compchemhighlights.org/2025/06/g-xt... #compchem #WATOC

Principal or Senior Scientist in Computational Chemistry At Johnson & Johnson, we believe health is everything. Our strength in healthcare innovation empowers us to build a world where complex diseases are prevented, treated, and cured, where treatments...

Join our Center for Computational Chemistry and Advanced Modelling to develop quantum chemical and machine learning methods that drive innovation in molecular design.
#CompChem #QuantumChemistry #ML4Chemistry
#JandJCareers

www.careers.jnj.com/en/jobs/r-02...

The successor of GFN2-xTB, g-xTB, is out there. Brace yourselves, there is a whole new world of possibilities out there now! 🚀

Congratulations on the team, as @mrclmllr.bsky.social says, this is certainly a revolution.

I'll be presenting a poster on Monday, June 23rd (1st session, poster #63) where I'll share insights on the impact of mechanistic studies in industrial settings.

Next week I'll be attending #WATOC2025 in Oslo and I couldn't be more excited to catch up with colleagues and friends from the #CompChem community!

If you're planning to attend, don't hesitate to drop by, say hola/hi, or send me a message here. Looking forward to great discussions!

Join The University of Manchester, AstraZeneca, and Syngenta in a fully funded PhD program on Quantum Mechanics, Machine Learning, and Catalyst Design.

📢 Only one week left to apply! Don't miss out!

#PhD #Scholarship #QuantumChemistry #MachineLearning #CatalystDesign #CompChem

:O even closer!

My first "wet experiment" in 15 years! 🤣

QCxMS2, the successor to QCxMS, is now available for calculating electron ionization mass spectra using quantum mechanical methods!

Chemical Reaction Networks from Scratch with Reaction Prediction and Kinetics-Guided Exploration Algorithmic reaction explorations based on transition state searches can now routinely predict relatively short reaction sequences involving small molecules. However, applying these algorithms to deep...

Chemical Reaction Networks from Scratch with Reaction Prediction and Kinetics-Guided Exploration doi.org/10.1021/acs.jctc.4c01401 #compchem

Joining Bluesky! I'm a computational chemist focused on using modeling to enhance chemical processes. Looking forward to engaging with fellow researchers and sharing insights