Hylleraas Centre for Quantum Molecular Sciences
@hylleraas
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Norwegian Centre of Excellence. We develop and apply methods to simulate complex molecular systems interacting with fields and radiation.
Joined April 2020
🚀 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
pubs.acs.org
Artificial intelligence (AI) is transforming research in chemistry, including homogeneous catalysis with transition metals. Over the past 15 years, the number of publications combining AI with...
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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!
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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:
mn.uio.no
The sixth annual report of the Hylleraas Centre for Quantum Molecular Sciences shows a high level of activity at this Norwegian Centre of Excellence.
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New paper published in J. Comput. Chem! Tinned, a symbolic library for response theory and high-order derivatives:
mn.uio.no
A new C++ symbolic library Tinned has been developed, which will serve as a cornerstone of a more open-ended and unified framework for response theory development and computations.
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New article on the UiO Titan Magazine highlighting AI research done at the Center: https://t.co/ejxXEVOSl4
titan.uio.no
Les denne saken på Titans nettsider.
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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!
mn.uio.no
Prof. Adamowicz from the University of Arizona, USA, is a world-leading expert on non-Born-Oppenheimer quantum chemistry. He will be collaborating with Thomas Bondo Pedersen and Simen Kvaal during...
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New article publishe in JPCA! Gaussians for Electronic and Rovibrational Quantum Dynamics
mn.uio.no
Published as part of the Journal of Physical Chemistry A Virtual Special Issue “Attosecond Chemistry”, this paper by Hylleraas members investigates the feasibility of using fully flexible explicitly...
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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
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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
mn.uio.no
Talentsenteret, an initiative for senior high school students, visited the Hylleraas Centre and got a peak into computational chemistry and experimental chemistry.
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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
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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"
pubs.rsc.org
In recent years, considerable progress has been made in the conversion of biomass into renewable chemicals, yet the range of value-added products that can be formed from biomass remains relatively...
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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
pubs.acs.org
We present a novel function fitting method for approximating the propagation of the time-dependent electric dipole moment from real-time electronic structure calculations. Real-time calculations of...
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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:
mn.uio.no
The impressive experimental achievements of the 2023 Nobel Laureates in physics has stimulated much theoretical activity at the Hylleraas Centre.
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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
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
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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.
pubs.acs.org
The use of powder X-ray diffraction (PXRD) coupled with lattice parameter refinement is used to investigate the crystal structure of Sn-Beta materials. A newly developed semiempirical PXRD model with...
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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.
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Under-desk heat sensors track staff at Norwegian institute https://t.co/Vp8KczKh1J via @timeshighered
timeshighereducation.com
Initiative intended to check office requirements redesigned after privacy panic
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The Beacon (Fyrtårn) project on STEM Education ( https://t.co/Y9MTIZ3YLD) 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
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More minority academics win funding in UK random grant trial https://t.co/esEQoxvDzt via @timeshighered
timeshighereducation.com
British Academy also reports awarding cash to researchers from a wider range of institutions
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Chris Husbands: English sector calls for fee rise are ‘tone deaf’ https://t.co/NpK7Qhvu8Y via @timeshighered
timeshighereducation.com
Outgoing Sheffield Hallam v-c also urges politicians to stop expecting that all universities should ‘look like a medieval theme park’
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