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npj computational materials

Showing results (41-50 of 91) with videos related to

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Npj Computational Materials|May 16, 2025
Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learningMikołaj Martyka, Lina Zhang, Fuchun Ge, et al.
Npj Computational Materials|April 21, 2025
Atomistic simulations of out-of-equilibrium quantum nuclear dynamicsFrancesco Libbi, Anders Johansson, Lorenzo Monacelli, et al.
Npj Computational Materials|September 19, 2025
Learning non-local molecular interactions via equivariant local representations and charge equilibrationPaul Fuchs, Michał Sanocki, Julija Zavadlav
Npj Computational Materials|August 22, 2025
SPRING, an effective and reliable framework for image reconstruction in single-particle Coherent Diffraction ImagingAlessandro Colombo, Mario Sauppe, Andre Al Haddad, et al.
Npj Computational Materials|February 18, 2025
Outlier-detection for reactive machine learned potential energy surfacesLuis Itza Vazquez-Salazar, Silvan Käser, Markus Meuwly
Npj Computational Materials|January 28, 2025
Machine learning Hubbard parameters with equivariant neural networksMartin Uhrin, Austin Zadoks, Luca Binci, et al.
Npj Computational Materials|January 28, 2025
Effect of Hubbard U-corrections on the electronic and magnetic properties of 2D materials: a high-throughput studySahar Pakdel, Thomas Olsen, Kristian S Thygesen
Npj Computational Materials|October 11, 2024
Quantum-accurate machine learning potentials for metal-organic frameworks using temperature driven active learningAbhishek Sharma, Stefano Sanvito
Npj Computational Materials|July 29, 2024
Ab initio framework for deciphering trade-off relationships in multi-component alloysFranco Moitzi, Lorenz Romaner, Andrei V Ruban, et al.
Npj Computational Materials|April 26, 2024
Finding the semantic similarity in single-particle diffraction images using self-supervised contrastive projection learningJulian Zimmermann, Fabien Beguet, Daniel Guthruf, et al.
Pageof 10

Showing results (41-50 of 91) with videos related to

Sort By:
Pageof 10
Npj Computational Materials|May 16, 2025
Charting electronic-state manifolds across molecules with multi-state learning and gap-driven dynamics via efficient and robust active learningMikołaj Martyka, Lina Zhang, Fuchun Ge, et al.
Npj Computational Materials|April 21, 2025
Atomistic simulations of out-of-equilibrium quantum nuclear dynamicsFrancesco Libbi, Anders Johansson, Lorenzo Monacelli, et al.
Npj Computational Materials|September 19, 2025
Learning non-local molecular interactions via equivariant local representations and charge equilibrationPaul Fuchs, Michał Sanocki, Julija Zavadlav
Npj Computational Materials|August 22, 2025
SPRING, an effective and reliable framework for image reconstruction in single-particle Coherent Diffraction ImagingAlessandro Colombo, Mario Sauppe, Andre Al Haddad, et al.
Npj Computational Materials|February 18, 2025
Outlier-detection for reactive machine learned potential energy surfacesLuis Itza Vazquez-Salazar, Silvan Käser, Markus Meuwly
Npj Computational Materials|January 28, 2025
Machine learning Hubbard parameters with equivariant neural networksMartin Uhrin, Austin Zadoks, Luca Binci, et al.
Npj Computational Materials|January 28, 2025
Effect of Hubbard U-corrections on the electronic and magnetic properties of 2D materials: a high-throughput studySahar Pakdel, Thomas Olsen, Kristian S Thygesen
Npj Computational Materials|October 11, 2024
Quantum-accurate machine learning potentials for metal-organic frameworks using temperature driven active learningAbhishek Sharma, Stefano Sanvito
Npj Computational Materials|July 29, 2024
Ab initio framework for deciphering trade-off relationships in multi-component alloysFranco Moitzi, Lorenz Romaner, Andrei V Ruban, et al.
Npj Computational Materials|April 26, 2024
Finding the semantic similarity in single-particle diffraction images using self-supervised contrastive projection learningJulian Zimmermann, Fabien Beguet, Daniel Guthruf, et al.
Pageof 10