Computational Chemistry Daily is out! paper.li/compchemdaily?… Stories via Machine Learning: Science and Technology Paola Gori-Giorgi Jingbai Li

Wanted to model the #excited_states and #nonadaibatic #dynamics in extended (#nanoscale/solid-state) #materials? Perhaps have used Pyxaid or Libra software? Considered contributing to this code? Want to visit #Buffalo in January? Then consider this: compchem-cybertraining.github.io/Libra_Winter_S…

Our Cover Art for #machinelearning photodynamics simulations to cubanes pubs.acs.org/doi/10.1021/ja… is online now! J. Am. Chem. Soc. ACS for Authors #MyACSCover. Thanks all coauthors @StevenLopez_neu Rachel Stein Dan Adrion and everyone from The Lopez Lab ! #compchem

What?! Fluorobenzenes are not planar under light! Check out our just accepted work ChemEurJ: Chemistry - A European Journal by #machinelearning photodynamics! doi.org/10.1002/chem.2…. Congrats! @StevenLopez_neu #compchem #ML

Super exited to announce that I’ll be joining in the Hoffmann Institute at Shenzhen this Fall! Great thanks to my PI Prof @StevenLopez_neu, my PhD adviser Prof. Andrey Rogachev and many others for the support! Pascal Friederich A. Jean-Luc Ayitou I’ll be continuously leveraging PyRAI2MD!

The application for the NSF-supported CyberTraining Summer School and Workshop on the Excited States and Nonadiabatic Dynamics in Materials is now open. This summer it is in person! Please, find more detail in the flier attached and at the event website compchem-cybertraining.github.io/Cyber_Training….

Flying back to China after an exhausted journey.😷 Now I’m thrilled to announce I’ll be starting my lab this fall in the Hoffmann Institute of Advanced Materials at Shenzhen polytechnics.🎉 Looking for passionate postdocs in #MachineLearning #compchem and #photochem. DM me!👏

Today is my first day at Hoffmann Institute of Advanced Materials. 🍵I have several postdocs opportunities in developing and applying machine learning methods for chemistry and materials! Come and join us!🙋‍♀️🙋👩‍🎓🧑‍🎓👨‍🎓

Chemists have synthesized perfluorocubane for the first time. The molecule, C₈F₈, has long interested chemists “not only for its beautiful structure, but also for its electron acceptivity and intermolecular interactions” fal.cn/3qZwG

Chapter "Machine Learning Methods in Photochemistry and Photophysics" dr-dral.com/chapter-machin…

We @StevenLopez_neu just simulated the photochemical cubane formation in solution with ML power. It turned out the external pressure is the magic to close the cube! Here is the preprint chemrxiv.org/engage/chemrxi… #compchem #MachineLearning

Check our latest work on generating balanced training data for learning photochemical reactions! sciencedirect.com/science/articl… #ML #compchem

Delighted to have the final version of this paper with the amazing Jingbai Li, Federico Hernández, Christian Salguero and @StevenLopez_neu. Want to know more about SF in the pentacene crystal? Here we use ML for accelerated-NAD with PyRAI2MD and fromage! go.shr.lc/449EbUi

Our latest work on ML photodynamics for molecular aggregates is just out! doi.org/10.1016/j.chem… 50-day free download here authors.elsevier.com/a/1j5C98jWHELF…. Please share! #compchem #ML @StevenLopez_neu Christian Salguero li wang

Online now: Machine learning photodynamics uncover blocked non-radiative mechanisms in aggregation-induced emission dlvr.it/T6w70L

I recently developed my second research interest in perovskite solar cells! ☀️Being able to resolve practical material problems with molecular simulations is exactly what makes me feel great as a computational chemist. And it is truly rewarded.🏆😄 #compchem

Introducing OpenQP (github.com/Open-Quantum-P…): a pioneering platform for quantum chemical collaboration, featuring the innovative MRSF-TDDFT. A huge thank you to Vladimir, Константин, Igor, Jingbai Li, and everyone else for their tremendous efforts!

🚀 OpenQP's main article is out! Next-gen quantum software featuring MRSF-TDDFT. Read: doi.org/10.1021/acs.jc… & doi.org/10.1021/acs.jp…. Get the code: github.com/Open-Quantum-P…

I am very happy to see our paper on SF fission in pentacene crystals using ML-accelerated NAD finally published in Nat. Comm.!(nature.com/articles/s4146…). Many thanks to our fantastic team: Jingbai Li, Federico Hernández, @StevenLopez_neu, Christian Salguero, and the RS for funding!

Meet OMNI-P2x — the First Universal #ML Potential for Excited States! #compchem #aichem #mlchem #neuralnetwork youtube.com/shorts/sMr7ZMt… - Preprint: doi.org/10.26434/chemr… - Tutorial: github.com/dralgroup/omni… Aitomistic Hub: aitomistic.xyz