Hylleraas Centre for Quantum Molecular Sciences

Norwegian Centre of Excellence. We develop and apply methods to simulate complex molecular systems interacting with fields and radiation.

[Lucía Morán @Lmoranglez]

🚀 From mechanistic insights to inverse catalyst design, our new Perspective maps the breakthroughs — and the hurdles ahead — in AI for homogeneous catalysis with transition metal complexes. Take a peek! 👀 @BalcellsD @hylleraas https://t.co/j1jSivBhG5

[David Balcells @BalcellsD]

Want to see an estimate of the average UV-Vis spectrum of the known metal-organic chemical space? Here you have it for 74,281 transition metal complexes, including wavelengths & intensities, charge transfers, and solvatochromic effects. All ready for your ML projects. Have fun!

[Hylleraas Centre for Quantum Molecular Sciences @hylleraas]

The Hylleraas Annual Report for 2023 is now out! The Centre activity was at a record high last year, not only in terms of scientific publications but also in terms of meetings and events. More info and link to the report PDF here: https://t.co/pucOUsv3G4

[Hylleraas Centre for Quantum Molecular Sciences @hylleraas]

New paper published in J. Comput. Chem! Tinned, a symbolic library for response theory and high-order derivatives: https://t.co/D9Ad5Egtwr

[Hylleraas Centre for Quantum Molecular Sciences @hylleraas]

New article on the UiO Titan Magazine highlighting AI research done at the Center:
https://t.co/ejxXEVOSl4

[Hylleraas Centre for Quantum Molecular Sciences @hylleraas]

New visitor! Prof. Ludwik Adamowicz from the Univ. of Arizona, USA, is visiting us. He is a world-leading expert on non-Born-Oppenheimer quantum chemistry collaborating with Profs. Pedersen and Kvaal on laser-induced molecular quantum dynamics. Welcome! https://t.co/7S02dxPcKc

[Hylleraas Centre for Quantum Molecular Sciences @hylleraas]

New article publishe in JPCA! Gaussians for Electronic and Rovibrational Quantum Dynamics https://t.co/E1nndLUE1B

[David Balcells @BalcellsD]

New preprint! We developed a SMILES-based encoding of M–L bonds to optimize a generative VAE model yielding metal ligands with high validity and novelty, which can also be conditioned by the properties of the associated homoleptic complexes in a XAI way 👉 https://t.co/FBR7h24Hu7

[Hylleraas Centre for Quantum Molecular Sciences @hylleraas]

Pleased to host a group of gifted high school natural science students from the Talent Center. They visited the @Hylleraas Centre to get introduced into computational and experimental chemistry. Hopefully we see them again doing research with us!
https://t.co/CuuLY9LRWe

[David Balcells @BalcellsD]

Check out our preprint reviewing the synergies between EL & ML: Surrogate learned fitness, diversified populations, ML-based crossover, evolution in latent space... & many other exciting opportunities 👉 https://t.co/3tfGMvsfG1 Done at @hylleraas, w/ Hannes Kneiding #GenerativeAI

[Hylleraas Centre for Quantum Molecular Sciences @hylleraas]

Exciting news! Hylleraas PI @Abril_C_Castro in collaboration with the groups of Gevorgyan at UiT and Hazari at Yale University has just published a new work on: "Bulky, electron-rich, renewable: analogues of Beller's phosphine for cross-couplings" https://t.co/LuTP30Z9lw

[Hylleraas Centre for Quantum Molecular Sciences @hylleraas]

A collaboration between the Oslo and Tromsø nodes published a work on fitting and predicting induced dipole moments in real-time electronic structure simulations that achieves acceleration as well as better spectral resolution @Hylleraas #compchem #JCTC https://t.co/AMJsSEumPw

[Hylleraas Centre for Quantum Molecular Sciences @hylleraas]

The Hylleraas Centre congratulates the 2023 Nobel Prize winners in Physics. The impressive experimental achievements of the 2023 Nobel Laureates in physics has stimulated much theoretical activity at the Hylleraas Centre, which you can check out here: https://t.co/39jvaxh3RM

[Hylleraas Centre for Quantum Molecular Sciences @hylleraas]

Ph student Hannes Kneiding, and PIs Ainara Nova (@NordCO2) and David Balcells have extended their work on evolutionary learning to exploring spaces with billions of metal complexes, using a novel directional multiobjective optimizer based on simple and intuitive scaling factors

[David Balcells @BalcellsD]

Now exploring spaces containing billions of metal complexes with multiobjective evolutionary learning based on our 30K tmQMg-L ligand dataset and PL-MOGA algorithm, with fine control of aim and scope over the Pareto front 🤩 👇
https://t.co/4lSia9UF1t

[Hylleraas Centre for Quantum Molecular Sciences @hylleraas]

Recent work by @MahikaLuthra and Ainara Nova at @hylleraas explored tin incorporation into Beta zeolite frameworks with PXRD and DFT analyses. The calculations unveiled significant unit cell distortion trends, notably with open tin sites. https://t.co/O0jxokjgdO

[Hylleraas Centre for Quantum Molecular Sciences @hylleraas]

New and old generations meet in this picture of PhD students Inga Schmidtke (left) and Aurore Denjean (center) with Adjunct Professor Odile Eisenstein (right), all of them from the @hylleraas Center, in the XIV edition of the ISOC International School on Organometallic Chemistry.

[Hylleraas Centre for Quantum Molecular Sciences @hylleraas]

Under-desk heat sensors track staff at Norwegian institute https://t.co/Vp8KczKh1J via @timeshighered

[Abhik Ghosh @abhikghosh]

The Beacon (Fyrtårn) project on STEM Education (https://t.co/rcbUGvUhek) and @hylleraas will be hosting twin semipopular lectures on The Periodic Table by two leading experts on the subject on 13/9. The scientifically inclined community at @UiTNorgesarktis and beyond are cordially invited. Please RT.

[Hylleraas Centre for Quantum Molecular Sciences @hylleraas]

More minority academics win funding in UK random grant trial https://t.co/esEQoxvDzt via @timeshighered

[Hylleraas Centre for Quantum Molecular Sciences @hylleraas]

Chris Husbands: English sector calls for fee rise are ‘tone deaf’ https://t.co/NpK7Qhvu8Y via @timeshighered