Oriana Brea
@orianabrean.bsky.social
Computational Chemist at Johnson & Johnson Innovative Medicine. Opinions are my own.
#CompChem
#CompChem
Reposted by 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
June 27, 2025 at 8:55 AM
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
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...
#CompChem #QuantumChemistry #ML4Chemistry
#JandJCareers
www.careers.jnj.com/en/jobs/r-02...
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...
www.careers.jnj.com
June 25, 2025 at 2:17 PM
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...
#CompChem #QuantumChemistry #ML4Chemistry
#JandJCareers
www.careers.jnj.com/en/jobs/r-02...
Reposted by Oriana Brea
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.
Congratulations on the team, as @mrclmllr.bsky.social says, this is certainly a revolution.
After years of development and preparatory works which you might have seen on this profile, a major milestone is achieved:
g-xTB marks not just an evolution, but a revolution in the capabilities of semiempirical quantum chemistry. Convince yourself! A thread.
🔗 chemrxiv.org/engage/chemr...
#compchem
g-xTB marks not just an evolution, but a revolution in the capabilities of semiempirical quantum chemistry. Convince yourself! A thread.
🔗 chemrxiv.org/engage/chemr...
#compchem
g-xTB: A General-Purpose Extended Tight-Binding Electronic Structure Method For the Elements H to Lr (Z=1–103)
We present g-xTB, a next-generation semi-empirical electronic structure method derived from tight-binding (TB) approximations to Kohn–Sham density functional theory (KS-DFT). Designed to bridge the ga...
chemrxiv.org
June 24, 2025 at 9:18 AM
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.
Congratulations on the team, as @mrclmllr.bsky.social says, this is certainly a revolution.
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!
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!
June 18, 2025 at 2:35 PM
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!
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!
Reposted by Oriana Brea
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
📢 Only one week left to apply! Don't miss out!
#PhD #Scholarship #QuantumChemistry #MachineLearning #CatalystDesign #CompChem
🚀 Join Us!
We have an exciting opportunity to join our research group!
This fully funded PhD position is part of the IPCat training programme.
Feel free to reach out if you have any questions or need more information.
👉 Apply now: www.findaphd.com/phds/project...
#PhD #compchem
We have an exciting opportunity to join our research group!
This fully funded PhD position is part of the IPCat training programme.
Feel free to reach out if you have any questions or need more information.
👉 Apply now: www.findaphd.com/phds/project...
#PhD #compchem
April 8, 2025 at 5:55 AM
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
📢 Only one week left to apply! Don't miss out!
#PhD #Scholarship #QuantumChemistry #MachineLearning #CatalystDesign #CompChem
My first "wet experiment" in 15 years! 🤣
March 31, 2025 at 7:47 AM
My first "wet experiment" in 15 years! 🤣
Reposted by Oriana Brea
QCxMS2, the successor to QCxMS, is now available for calculating electron ionization mass spectra using quantum mechanical methods!
QCxMS2 is here!
Check out our next-generation mass spectra calculation program for EI-MS, based on automated reaction network discovery @grimmelab.bsky.social
-preprint @chemrxiv.bsky.social doi.org/10.26434/che...
-software available at github.com/grimme-lab/Q...
#Massspec #Compchem
Check out our next-generation mass spectra calculation program for EI-MS, based on automated reaction network discovery @grimmelab.bsky.social
-preprint @chemrxiv.bsky.social doi.org/10.26434/che...
-software available at github.com/grimme-lab/Q...
#Massspec #Compchem
GitHub - grimme-lab/QCxMS2: Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration
Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration - grimme-lab/QCxMS2
github.com
February 5, 2025 at 1:59 PM
QCxMS2, the successor to QCxMS, is now available for calculating electron ionization mass spectra using quantum mechanical methods!
Reposted by Oriana Brea
Chemical Reaction Networks from Scratch with Reaction Prediction and Kinetics-Guided Exploration doi.org/10.1021/acs.jctc.4c01401 #compchem
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...
doi.org
February 3, 2025 at 6:12 AM
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
January 18, 2025 at 12:58 PM
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