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npj computational materials

Showing results (71-80 of 91) with videos related to

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Npj Computational Materials|March 2, 2026
A chemical bonding based descriptor for predicting the role of anharmonicity induced by quantum nuclear effects in hydride superconductorsFrancesco Belli, Eva Zurek, Ion Errea
Npj Computational Materials|August 25, 2025
DPA-2: a large atomic model as a multi-task learnerDuo Zhang, Xinzijian Liu, Xiangyu Zhang, et al.
Npj Computational Materials|February 2, 2026
Compositional complexity buffers free-volume sensitivity and serrated flow in metallic glassesAnurag Bajpai, Jaemin Wang, Dierk Raabe
Npj Computational Materials|January 12, 2026
Cutting soft materials: how material differences shape the responseMiguel Angel Moreno-Mateos, Paul Steinmann
Npj Computational Materials|January 9, 2026
Algorithmic differentiation for plane-wave DFT: materials design, error control and learning model parametersNiklas Frederik Schmitz, Bruno Ploumhans, Michael F Herbst
Npj Computational Materials|January 12, 2026
Ab-initio heat transport in defect-laden quasi-1D systems from a symmetry-adapted perspectiveYu-Jie Cen, Sandro Wieser, Georg K H Madsen, et al.
Npj Computational Materials|October 20, 2025
Infrared markers of topological phase transitions in quantum spin Hall insulatorsPaolo Fachin, Francesco Macheda, Paolo Barone, et al.
Npj Computational Materials|July 21, 2025
Fine-tuning foundation models of materials interatomic potentials with frozen transfer learningMariia Radova, Wojciech G Stark, Connor S Allen, et al.
Npj Computational Materials|June 19, 2025
First-principles Hubbard parameters with automated and reproducible workflowsLorenzo Bastonero, Cristiano Malica, Eric Macke, et al.
Npj Computational Materials|September 23, 2024
MEPO-ML: a robust graph attention network model for rapid generation of partial atomic charges in metal-organic frameworksJun Luo, Omar Ben Said, Peigen Xie, et al.
Pageof 10

Showing results (71-80 of 91) with videos related to

Sort By:
Pageof 10
Npj Computational Materials|March 2, 2026
A chemical bonding based descriptor for predicting the role of anharmonicity induced by quantum nuclear effects in hydride superconductorsFrancesco Belli, Eva Zurek, Ion Errea
Npj Computational Materials|August 25, 2025
DPA-2: a large atomic model as a multi-task learnerDuo Zhang, Xinzijian Liu, Xiangyu Zhang, et al.
Npj Computational Materials|February 2, 2026
Compositional complexity buffers free-volume sensitivity and serrated flow in metallic glassesAnurag Bajpai, Jaemin Wang, Dierk Raabe
Npj Computational Materials|January 12, 2026
Cutting soft materials: how material differences shape the responseMiguel Angel Moreno-Mateos, Paul Steinmann
Npj Computational Materials|January 9, 2026
Algorithmic differentiation for plane-wave DFT: materials design, error control and learning model parametersNiklas Frederik Schmitz, Bruno Ploumhans, Michael F Herbst
Npj Computational Materials|January 12, 2026
Ab-initio heat transport in defect-laden quasi-1D systems from a symmetry-adapted perspectiveYu-Jie Cen, Sandro Wieser, Georg K H Madsen, et al.
Npj Computational Materials|October 20, 2025
Infrared markers of topological phase transitions in quantum spin Hall insulatorsPaolo Fachin, Francesco Macheda, Paolo Barone, et al.
Npj Computational Materials|July 21, 2025
Fine-tuning foundation models of materials interatomic potentials with frozen transfer learningMariia Radova, Wojciech G Stark, Connor S Allen, et al.
Npj Computational Materials|June 19, 2025
First-principles Hubbard parameters with automated and reproducible workflowsLorenzo Bastonero, Cristiano Malica, Eric Macke, et al.
Npj Computational Materials|September 23, 2024
MEPO-ML: a robust graph attention network model for rapid generation of partial atomic charges in metal-organic frameworksJun Luo, Omar Ben Said, Peigen Xie, et al.
Pageof 10