Very nice work! Great contribution to the field. Congratulations to all authors. I have a curiosity question: would this approach also be applicable to other second derivatives of the energy, such as response tensors like polarizabilities or quadrupole derivatives?
11.10.2025 21:09 — 👍 0 🔁 0 💬 1 📌 0
Happy to share that my first PhD paper is now published! We investigated the puzzling bent sp carbon of isocyanates. Check out for more :)
15.08.2025 09:07 — 👍 2 🔁 0 💬 0 📌 0
Looks like a good opportunity to check the intramolecular feature of the LED implementation in orca 6.1, now I am curious about the origin of this difference hahah
02.08.2025 11:00 — 👍 1 🔁 0 💬 0 📌 0
🌍🍽️ What a night! This week, our GRK hosted an International Dinner, bringing together PhD researchers from all around the world.
We had an amazing variety of traditional homemade food from all around the globe. After dinner, we called it a day with a fun round of Mario Kart 🎮!
11.07.2025 09:45 — 👍 1 🔁 1 💬 0 📌 0
Professor in Computational Materials Chemistry at Imperial College (she/her).
Tries to pass as a computational chemist. Bostero fanatic. He/Him. Comments are my own and do not reflect my institution.
Center for Scientific Workshops in All Disciplines
PhD in Toronto 🇨🇦
Simulating tiny things with ML and Quantum Computing 🧪
Ex: Singapore, Munich, Vienna 🇦🇹
Chemistry Prof. at Ben-Gurion University of the Negev
Quantum, Catalysis, Tunneling and the Chemical Bond.
Plus some other stuff loosely connected with science and the academy.
The materials for tomorrow, today.
We are the Matter Lab at the University of Toronto, led by Professor Alán Aspuru-Guzik. Our group works at the interface of theoretical chemistry with physics, computer science, and applied mathematics.
Physicist, professor @univie.ac.at, director of @esivienna.bsky.social, computational physics, statistical mechanics, machine learning, soft matter, biking, hiking, skiing, *320 ppm. 🇪🇺
Materials chemist. BOF Postdoctoral Fellow at the Center for Molecular Modelling (CMM), Ghent University
Senior research assistant investigating crystal structure prediction at University of Southampton | Ice hockey and model scenery fan
🧑🔬 💻 🏒
X-ray Crystallographer, PhD Student at the University of Regensburg, Developer for OlexSys and Chair of the German Young Crystallographers. I like dogs, hiking and heavy music!
Theoretical and computational chemist, University of Girona, supporter of Girona FC and Barcelona FC, like to play tennis and footbal and hiking.
Computational chemist, process design engineer, consultant
https://www.linkedin.com/in/andyonlinkedin/
Theoretical Chemistry Laboratory at UPV-EHU
Donostia - San Sebastián
http://www.ehu.es/chemistry/theory
Quantum Chemist. Postdoc at the Donostia International Physics Center (DIPC). Proudly Ph.D. from Universidad Nacional Autónoma de México (UNAM).
CNRS senior research at the Laboratoire de Chimie et Physique Quantiques in Toulouse (France) interested in electronic structure theory & excited states
Here you will find an automated update of papers dealing with spin-states in transition-metal complexes, taken directly from PubMed.
Account handled by @marcelswart.bsky.social
Reach out to FJ to transfer this account.
Promoting fundamental research on advanced computational methods
PhD student at MPINAT. Microtubules and coarse grained simulations.
