TraCS - Training in Computational Science

Informazioni relative al progetto

CompSci

ID dell’accordo di sovvenzione: 945371

DOI

10.3030/945371

Data della firma CE 6 Maggio 2020

Data di avvio 1 Agosto 2021

Data di completamento 31 Luglio 2026

Finanziato da

• EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions

Costo totale

€ 5 207 040,00

Contributo UE

€ 2 603 520,00

Coordinato da

UNIVERSITETET I OSLO
Norway

CORDIS fornisce collegamenti ai risultati finali pubblici e alle pubblicazioni dei progetti ORIZZONTE.

I link ai risultati e alle pubblicazioni dei progetti del 7° PQ, così come i link ad alcuni tipi di risultati specifici come dataset e software, sono recuperati dinamicamente da .OpenAIRE .

Risultati finali

Documents, reports (2)

Link to Euraxess website for 1st Call announcement

Link to Euraxess website for each call for proposals - Inform the Project Officer on publishing each call for proposals, by sending the link to the Euraxess website and a screen shot of the related call announcement

Link to Euraxess website for 2nd Call announcement

Link to Euraxess website for each call for proposals Inform the Project Officer on publishing each call for proposals by sending the link to the Euraxess website and a screen shot of the related call announcement

Pubblicazioni

Peer reviewed articles (44)

Modelled surface climate response to effusive Icelandic volcanic eruptions: sensitivity to season and size

Autori: Tómas Zoëga, Trude Storelvmo, Kirstin Krüger
Pubblicato in: Atmospheric Chemistry and Physics, Numero 25, 2025, Pagina/e 2989-3010, ISSN 1680-7324
Editore: Copernicus GmbH
DOI: 10.5194/acp-25-2989-2025

Comparison of two different integration methods for the (1+1)-dimensional Schrödinger-Poisson equation.

Autori: Nico Schwersenz, Victor Loaiza, Tim Zimmermann, Javier Madroñero, and Sandro Wimberger
Pubblicato in: Computer Physics Communications, Numero 300, 2024, Pagina/e 109192, ISSN 0010-4655
Editore: Elsevier BV
DOI: 10.1016/j.cpc.2024.109192

Cross-coupling catalysts for inactive substrates from a three-dimensional virtual screening

Autori: Arron L. Burnage, Hannes Kneiding, Ainara Nova, David Balcells
Pubblicato in: Journal of Catalysis, Numero 452, 2025, Pagina/e 116446, ISSN 0021-9517
Editore: Academic Press
DOI: 10.1016/j.jcat.2025.116446

Detection of wave activity within a realistic 3D magnetohydrodynamic quiet Sun simulation

Autori: George Cherry, Boris Gudiksen, Adam J. Finley
Pubblicato in: Astronomy & Astrophysics, Numero 700, 2025, Pagina/e A276, ISSN 0004-6361
Editore: Springer Verlag
DOI: 10.1051/0004-6361/202555110

Acoustic Wave‐Induced Stroboscopic Optical Mechanotyping of Adherent Cells

Autori: Thomas Combriat, Petter Angell Olsen, Silja Borring Låstad, Anders Malthe‐Sørenssen, Stefan Krauss, Dag Kristian Dysthe
Pubblicato in: Advanced Science, Numero 11, 2025, Pagina/e 2307929, ISSN 2198-3844
Editore: Wiley
DOI: 10.1002/advs.202307929

Multitask learning of a biophysically-detailed neuron model

Autori: Jonas Verhellen, Kosio Beshkov, Sebastian Amundsen, Torbjørn V. Ness, Gaute T. Einevoll
Pubblicato in: PLOS Computational Biology, Numero 20, 2024, Pagina/e e1011728, ISSN 1553-7358
Editore: San Francisco, CA Public Library of Science 2005-
DOI: 10.1371/journal.pcbi.1011728

Deep Graph Learning for Molecules and Materials

Autori: Hannes Kneiding, David Balcells
Pubblicato in: Nordic Machine Intelligence, Numero 3, 2024, Pagina/e 8-14, ISSN 2703-9196
Editore: University of Oslo Library
DOI: 10.5617/nmi.10517

Bayesian data assimilation on an Arctic glacier: learning from large ensemble twin experiments

Autori: Wenxue Cao, Kristoffer Aalstad, Louise Steffensen Schmidt, Sebastian Westermann, Thomas V. Schuler
Pubblicato in: Journal of Glaciology, Numero 71, 2025, Pagina/e e121, ISSN 0022-1430
Editore: International Glaciological Society
DOI: 10.1017/jog.2025.10101

Local inhibitory circuits mediate cortical reactivations and memory consolidation

Autori: Kristian K. Lensjø, Ingeborg Nymoen Nystuen, Frederik S. Rogge, Kristin Tøndel, Arthur Sugden, Inga Shurnayte, Sverre Grødem, Anders Malthe-Sørenssen, Torkel Hafting, Mark L. Andermann, Marianne Fyhn
Pubblicato in: Science Advances, Numero 11, 2025, ISSN 2375-2548
Editore: American Association for the Advancement of Science (AAAS)
DOI: 10.1126/sciadv.adu9800

Exploring the guest–host relationship for zeolite Y: a synergistic structural and theoretical investigation

Autori: Agnieszka Seremak, Ruben Goeminne, Izar Capel Berdiell, Lars F. Lundegaard, Veronique Van Speybroeck, Stian Svelle
Pubblicato in: Journal of Materials Chemistry A, Numero 13, 2025, Pagina/e 35755-35764, ISSN 2050-7488
Editore: Royal Society of Chemistry
DOI: 10.1039/d5ta04948b

Outer-Sphere CO Release Mechanism in the Methanol-to-Syngas Reaction Catalyzed by a Ru-PNP Pincer Complex

Autori: Jiali Liu, Raquel J. Rama, Tomás Cordero-Lanzac, Mohamed E. A. Safy, Robert Franke, Ainara Nova
Pubblicato in: ACS Catalysis, Numero 15, 2025, Pagina/e 5113-5122, ISSN 2155-5435
Editore: American Chemical Society
DOI: 10.1021/acscatal.4c06818

Evolution of phenotypic plasticity leads to tumor heterogeneity with implications for therapy

Autori: Simon Syga, Harish P. Jain, Marcus Krellner, Haralampos Hatzikirou, Andreas Deutsch
Pubblicato in: PLOS Computational Biology, Numero 20, 2024, Pagina/e e1012003, ISSN 1553-7358
Editore: Public Library of Science (PLoS)
DOI: 10.1371/journal.pcbi.1012003

Climate State Dependent Response to Very Large Icelandic Effusive Volcanic Eruptions

Autori: Tómas Zoëga, Trude Storelvmo, Kirstin Krüger
Pubblicato in: Geophysical Research Letters, Numero 52, 2025, ISSN 0094-8276
Editore: American Geophysical Union
DOI: 10.1029/2025gl114638

A Raman lens on the active sites in the oxygenation of cyclohexene catalyzed by a Cu-bipyridine homoleptic complex

Autori: Barbara Centrella, Mouhammad Abu Rasheed, Matteo Bonomo, Alessandro Damin, Francesco D’Amico, Unni Olsbye, Claudia Barolo, Silvia Bordiga
Pubblicato in: Catalysis Today, Numero 441, 2024, Pagina/e 114876, ISSN 0920-5861
Editore: Elsevier BV
DOI: 10.1016/j.cattod.2024.114876

Augmenting genetic algorithms with machine learning for inverse molecular design

Autori: Hannes Kneiding, David Balcells
Pubblicato in: Chemical Science, Numero 15, 2024, Pagina/e 15522-15539, ISSN 2041-6520
Editore: Royal Society of Chemistry
DOI: 10.1039/d4sc02934h

Krill oil protects dopaminergic neurons from age-related degeneration through temporal transcriptome rewiring and suppression of several hallmarks of aging.

Autori: Tanima SenGupta, Yohan Lefol, Lisa Lirussi, Veronica Suaste, Torben Luders, Swapnil Gupta, Yahyah Aman, Kulbhushan Sharma, Evandro Fei Fang, and Hilde Nilsen
Pubblicato in: Aging, Numero 14 (21), 2022, Pagina/e 8661-8687, ISSN 1945-4589
Editore: Impact journals
DOI: 10.18632/aging.204375

Harnessing Oxidation‐State Control In Cu‐Based Mixed‐Linker UiO‐67 Towards Selective Catalysis For Oxygenation Reactions

Autori: Barbara Centrella, Rafael Cortez Sgroi Pupo, Mouhammad Abu Rasheed, Stefano Nejrotti, Beatrice Garetto, Valeria Finelli, Ning Cao, Matteo Bonomo, Claudia Barolo, Elisa Borfecchia, Matteo Signorile, Stefano Bertinetti, Petra Ágota Szilágyi, Ainara Nova, Unni Olsbye, Silvia Bordiga
Pubblicato in: ChemSusChem, Numero 18, 2025, ISSN 1864-5631
Editore: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/cssc.202500149

Implementation of thermal conduction energy transfer models in the Bifrost solar atmosphere MHD code

Autori: George Cherry, Mikolaj Szydlarski, Boris Gudiksen
Pubblicato in: Astronomy & Astrophysics, Numero 692, 2024, Pagina/e A139, ISSN 0004-6361
Editore: Springer Verlag
DOI: 10.1051/0004-6361/202452012

Topological structure of population activity in mouse visual cortex encodes densely sampled stimulus rotations

Autori: Kosio Beshkov, Marianne Fyhn, Torkel Hafting, Gaute T. Einevoll
Pubblicato in: iScience, Numero 27, 2024, Pagina/e 109370, ISSN 2589-0042
Editore: [Cambridge, MA] Cell Press, Elsevier Inc.
DOI: 10.1016/j.isci.2024.109370

tmQMg* Dataset: Excited State Properties of 74k Transition Metal Complexes

Autori: Hannes Kneiding, David Balcells
Pubblicato in: Journal of Chemical Information and Modeling, 2026, ISSN 1549-960X
Editore: American Chemical Society (ACS)
DOI: 10.26434/chemrxiv-2025-pdd8p

Sensitivity of the polar boundary layer to transient phenomena.

Autori: Amandine Kaiser, Nikki Vercauteren, and Sebastian Krumscheid
Pubblicato in: Nonlinear processes in geophysics, Numero 31 (1), 2024, Pagina/e 45–60, ISSN 1023-5809
Editore: American Geophysical Union
DOI: 10.5194/npg-31-45-2024

An Extended Energy-Biased Aggregation-Volume-Bias Monte Carlo (EB-AVBMC) Method for Nucleation Simulation of a Reactive Water Potential

Autori: Anthony Val Canillas Camposano, Even Marius Nordhagen, Anders Malthe-So̷renssen, Henrik Andersen Sveinsson
Pubblicato in: Journal of Chemical Theory and Computation, Numero 21, 2025, Pagina/e 6769-6776, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.5c00722

Modeling the relationship between mechanical yield stress and material geometry using convolutional neural networks

Autori: Fahimeh Najafi, Henrik Andersen Sveinsson, Christer Dreierstad, Hans Erlend Bakken Glad, Anders Malthe-Sørenssen
Pubblicato in: Applied Physics Letters, Numero 123, 2025, ISSN 0003-6951
Editore: American Institute of Physics
DOI: 10.1063/5.0160338

Interference in fuzzy dark matter filaments

Autori: T. Zimmermann, D. J. E. Marsh, K. K. Rogers, H. A. Winther, S. Shen
Pubblicato in: Astronomy & Astrophysics, Numero 696, 2025, Pagina/e A145, ISSN 0004-6361
Editore: Springer Verlag
DOI: 10.1051/0004-6361/202554232

Robust statistical properties of T1 transitions in a multi-phase field model of cell monolayers.

Autori: Harish Pruthviraj Jain, Axel Voigt, and Luiza Angheluta
Pubblicato in: Scientific Reports, Numero 13, 2023, Pagina/e 100996, ISSN 2045-2322
Editore: Nature Publishing Group
DOI: 10.1038/s41598-023-37064-6

Enabling a bioinspired <i>N</i>,<i>N</i>,<i>N</i>-copper coordination motif through spatial control in UiO-67: synthesis and reactivity

Autori: Isabelle Gerz, Erlend S. Aunan, Valeria Finelli, Mouhammad Abu Rasheed, Gabriele Deplano, Rafael Cortez S. P., Inga L. Schmidtke, David S. Wragg, Matteo Signorile, Knut T. Hylland, Elisa Borfecchia, Karl Petter Lillerud, Silvia Bordiga, Unni Olsbye, Mohamed Amedjkouh
Pubblicato in: Dalton Transactions, Numero 53, 2024, Pagina/e 8141-8153, ISSN 1477-9226
Editore: Royal Society of Chemistry
DOI: 10.1039/d3dt03096b

Investigating the Flexibility of H-ZSM-5 Zeolite Upon Adsorption of Coke Precursors: A Theoretical and Experimental Approach

Autori: Agnieszka Seremak, Izar Capel Berdiell, Bjørnar Arstad, Torstein Fjermestad, Stian Svelle
Pubblicato in: The Journal of Physical Chemistry C, Numero 129, 2025, Pagina/e 1183-1197, ISSN 1932-7447
Editore: American Chemical Society
DOI: 10.1021/acs.jpcc.4c07349

Arctic warming from a high-latitude effusive volcanic eruption

Autori: Tómas Zoëga, Trude Storelvmo, Kirstin Krüger
Pubblicato in: Scientific Reports, Numero 15, 2025, ISSN 2045-2322
Editore: Nature Publishing Group
DOI: 10.1038/s41598-025-98811-5

A path-based boosting algorithm for exploring transition metal compounds

Autori: Claudio Meggio, Johan Pensar, David Balcells, Riccardo De Bin
Pubblicato in: Statistical Modelling, 2026, ISSN 1471-082X
Editore: SAGE Publications
DOI: 10.1177/1471082x251407458

C-H Activation with Cu(I) MOFs: The Pertinence of Natural-Like Active Centres and Their Facile Modification

Autori: Rafael Cortez Sgroi Pupo, Beatrice Garetto, Mouhammad Abu Rasheed, Ning Cao, Bjørnar Arstad, Frédérique Pourpoint, Erlend Aunan, Silvia Bordiga, Unni Olsbye, Ainara Nova, Elisa Borfecchia, Petra Ágota Szilágyi
Pubblicato in: Topics in Catalysis, Numero 68, 2025, Pagina/e 2375-2392, ISSN 1022-5528
Editore: Baltzer Science Publishers B.V.
DOI: 10.1007/s11244-025-02218-5

AABBA Graph Kernel: Atom-Atom, Bond-Bond, and Bond-Atom Autocorrelations for Machine Learning

Autori: Lucía Morán-González, Jørn Eirik Betten, Hannes Kneiding, David Balcells
Pubblicato in: Journal of Chemical Information and Modeling, Numero 64, 2024, Pagina/e 8756-8769, ISSN 1549-9596
Editore: American Chemical Society
DOI: 10.1021/acs.jcim.4c01583

Influence of Aluminum Distribution in Cu-MOR Systems on Methane-to-Methanol Conversion: A Combined Experimental and Theoretical Study

Autori: Peter N. Njoroge, Bjørn Gading Solemsli, Asanka Wijerathne, Izar Capel Berdiell, Agnieszka Seremak, Mario Chiesa, Yu-Kai Liao, Beatrice Garetto, Nishant Patel, Karoline Kvande, Elisa Borfecchia, Christopher Paolucci, Unni Olsbye, Pablo Beato, Stian Svelle, Sebastian Prodinger
Pubblicato in: The Journal of Physical Chemistry C, Numero 129, 2025, Pagina/e 20044-20056, ISSN 1932-7447
Editore: American Chemical Society
DOI: 10.1021/acs.jpcc.5c06045

Deep learning metal complex properties with natural quantum graphs.

Autori: Hannes Kneiding, Ruslan Lukin, Lucas Lang, Simen Reine, Thomas Bondo Pedersen, Riccardo De Bin, and David Balcells
Pubblicato in: Digital discovery, Numero 2, 2023, Pagina/e 618-633, ISSN 2635-098X
Editore: RSC
DOI: 10.1039/d2dd00129b

Capturing the Variability of the Nocturnal Boundary Layer through Localized Perturbation Modeling

Autori: Amandine Kaiser, Nikki Vercauteren, Sebastian Krumscheid
Pubblicato in: Journal of the Atmospheric Sciences, Numero 82, 2025, Pagina/e 119-138, ISSN 0022-4928
Editore: American Meteorological Society
DOI: 10.1175/jas-d-24-0036.1

From cell intercalation to flow, the importance of T1 transitions.

Autori: Harish Pruthviraj Jain, Axel Voigt, and Luiza Angheluta
Pubblicato in: Physical Review Research, Numero 6, 2024, Pagina/e 033176, ISSN 2643-1564
Editore: American Physical Society (APS)
DOI: 10.1103/physrevresearch.6.033176

Transitioning from Methanol to Olefins (MTO) toward a Tandem CO₂ Hydrogenation Process: On the Role and Fate of Heteroatoms (Mg, Si) in MAPO-18 Zeotypes

Autori: Tomás Cordero-Lanzac, Izar Capel Berdiell, Alessia Airi, Sang-Ho Chung, Jenna L. Mancuso, Evgeniy A. Redekop, Claudia Fabris, Leidy Figueroa-Quintero, Juan C. Navarro de Miguel, Javier Narciso, Enrique V. Ramos-Fernandez, Stian Svelle, Veronique Van Speybroeck, Javier Ruiz-Martínez, Silvia Bordiga, Unni Olsbye
Pubblicato in: JACS Au, Numero 4, 2024, Pagina/e 744-759, ISSN 2691-3704
Editore: American Chemical Society (ACS)
DOI: 10.1021/jacsau.3c00768

Task and Behavior-Related Variables Are Encoded by the Postrhinal and Medial Entorhinal Cortex During Non-Spatial Associative Learning

Autori: Ingeborg Nymoen Nystuen, Frederik Sebastian Rogge, Anna Hjertvik Aasen, Sverre Grødem, Anders Malthe-Sørenssen, Mikkel Elle Lepperød, Torkel Hafting, Marianne Fyhn, Kristian Kinden Lensjø
Pubblicato in: eLife, 2025, Pagina/e RP106095, ISSN 2050-084X
Editore: eLife Sciences Publications
DOI: 10.7554/elife.106095.1

"Dwarf Galaxies Imply Dark Matter Is Heavier than <mml:math xmlns:mml=""http://www.w3.org/1998/Math/MathML"" display=""inline""><mml:mrow><mml:mn>2.2</mml:mn><mml:mo>×</mml:mo><mml:msup><mml:mrow><mml:mn>10</mml:mn></mml:mrow><mml:mrow><mml:mo>−</mml:mo><mml:mn>21</mml:mn></mml:mrow></mml:msup><mml:mtext> </mml:mtext><mml:mtext> </mml:mtext><mml:mi>eV</mml:mi></mml:mrow></mml:math>"

Autori: Tim Zimmermann, James Alvey, David J. E. Marsh, Malcolm Fairbairn, Justin I. Read
Pubblicato in: Physical Review Letters, Numero 134, 2025, Pagina/e 151001, ISSN 0031-9007
Editore: American Physical Society
DOI: 10.1103/physrevlett.134.151001

A Deep Generative Model for the Inverse Design of Transition Metal Ligands and Complexes

Autori: Magnus Strandgaard, Trond Linjordet, Hannes Kneiding, Arron L. Burnage, Ainara Nova, Jan Halborg Jensen, David Balcells
Pubblicato in: JACS Au, Numero 5, 2025, Pagina/e 2294-2308, ISSN 2691-3704
Editore: American Chemical Society (ACS)
DOI: 10.1021/jacsau.5c00242

Coulomb Interaction-Driven Entanglement of Electrons on Helium

Autori: Niyaz R. Beysengulov, Øyvind S. Schøyen, Stian D. Bilek, Jonas B. Flaten, Oskar Leinonen, Morten Hjorth-Jensen, Johannes Pollanen, Håkon Emil Kristiansen, Zachary J. Stewart, Jared D. Weidman, Angela K. Wilson
Pubblicato in: PRX Quantum, Numero 5, 2024, Pagina/e 030324, ISSN 2691-3399
Editore: American Physical Society (APS)
DOI: 10.1103/prxquantum.5.030324

Genetic Algorithm Workflow for Parameterization of a Water Model Using the Vashishta Force Field

Autori: Anthony Val C. Camposano, Even Marius Nordhagen, Henrik Andersen Sveinsson, Anders Malthe-So̷renssen
Pubblicato in: The Journal of Physical Chemistry B, Numero 129, 2025, Pagina/e 1331-1342, ISSN 1520-6106
Editore: American Chemical Society
DOI: 10.1021/acs.jpcb.4c06389

An updated suite of viral vectors for in vivo calcium imaging using intracerebral and retro-orbital injections in male mice

Autori: Sverre Grødem, Ingeborg Nymoen, Guro Helén Vatne, Frederik Sebastian Rogge, Valgerður Björnsdóttir, Kristian Kinden Lensjø, Marianne Fyhn
Pubblicato in: Nature Communications, Numero 14, 2023, ISSN 2041-1723
Editore: Nature Publishing Group
DOI: 10.1038/s41467-023-36324-3

On thermal conduction in the solar atmosphere: An analytical solution for nonlinear diffusivity without compact support

Autori: S. V. Furuseth, G. Cherry, J. Martínez-Sykora
Pubblicato in: Astronomy &amp; Astrophysics, Numero 691, 2024, Pagina/e A79, ISSN 0004-6361
Editore: Springer Verlag
DOI: 10.1051/0004-6361/202451707

Augmenting Genetic Algorithms with Machine Learning for Inverse Molecular Design

Autori: Hannes Kneiding, David Balcells
Pubblicato in: Chemical Science, 2024, ISSN 2041-6539
Editore: Cambridge Royal Society of Chemistry
DOI: 10.26434/chemrxiv-2024-lcm83

Thesis and dissertations (7)

Exploring stable atmospheric boundary layer regimes: a stochastic perspective conceptual and numerical study on regime transitions, turbulence parameterizations and model uncertainties

Autori: Amandine Kaiser
Pubblicato in: 2025, ISSN 1501-7710
Editore: University of Oslo

Complex Learning: Machine learning approaches for transition metal complexes

Autori: Hannes Kneiding
Pubblicato in: 2024, ISSN 1501-7710
Editore: University of Oslo

The climate response to high-latitude effusive volcanic eruptions

Autori: Tómas Zoëga
Pubblicato in: 2025, ISSN 1501-7710
Editore: University of Oslo

Volatile control on kimberlite melt structure, density, and viscosity: Atomistic study with implications for kimberlite volcanism

Autori: Ana Anzulović
Pubblicato in: 2025, ISSN 1501-7710
Editore: University of Oslo

Quantifying energy transfer in the solar atmosphere

Autori: George Cherry
Pubblicato in: 2025
Editore: University of Oslo

Parameterization of a reactive silica-water model using the Vashishta functional form

Autori: Anthony Val C. Camposano
Pubblicato in: 2025, ISSN 1501-7710
Editore: University of Oslo

Neural Representations and the Topology of Cognition. Studying the structural properties of the maps implemented by neural networks

Autori: Kosio Beshkov
Pubblicato in: 2024, ISSN 1501-7710
Editore: University of Oslo