npj computational materials

Keyphrases

Publications

volume 10, number 1, 2024

Elena Gazzarrini, Rose Kathleen Cersonsky, Marnik Bercx, Carl S Adorf, Nicola Marzari
The rule of four: anomalous distributions in the stoichiometries of inorganic compounds. npj computational materials 10 (1) (2024)
Elena Gazzarrini, Rose Kathleen Cersonsky, Marnik Bercx, Carl S Adorf, Nicola Marzari
The rule of four: anomalous distributions in the stoichiometries of inorganic compounds. npj computational materials 10 (1) (2024)
Louis Ponet, Enrico Di Lucente, Nicola Marzari
The energy landscape of magnetic materials. npj computational materials 10 (1) (2024)
Louis Ponet, Enrico Di Lucente, Nicola Marzari
The energy landscape of magnetic materials. npj computational materials 10 (1) (2024)
Franco Moitzi, Lorenz Romaner, Andrei V Ruban, Max Hodapp, Oleg E Peil
Ab initio framework for deciphering trade-off relationships in multi-component alloys. npj computational materials 10 (1) (2024)
Franco Moitzi, Lorenz Romaner, Andrei V Ruban, Max Hodapp, Oleg E Peil
Ab initio framework for deciphering trade-off relationships in multi-component alloys. npj computational materials 10 (1) (2024)
Henrik Eliasson, Rolf Erni
Localization and segmentation of atomic columns in supported nanoparticles for fast scanning transmission electron microscopy. npj computational materials 10 (1) (2024)
Henrik Eliasson, Rolf Erni
Localization and segmentation of atomic columns in supported nanoparticles for fast scanning transmission electron microscopy. npj computational materials 10 (1) (2024)
Ruslan Mushkaev, Francesco Petocchi, Viktor Christiansson, Philipp Werner
Internal consistency of multi-tier G W +EDMFT. npj computational materials 10 (1) (2024)
Ruslan Mushkaev, Francesco Petocchi, Viktor Christiansson, Philipp Werner
Internal consistency of multi-tier G W +EDMFT. npj computational materials 10 (1) (2024)
Karim Zongo, Hao Sun, Claudiane M Ouellet-Plamondon, Laurent Karim Béland
A unified moment tensor potential for silicon, oxygen, and silica. npj computational materials 10 (1) (2024)
Jun Luo, Omar Ben Said, Peigen Xie, Marco Gibaldi, Jake Burner, Cécile Pereira, Tom K Woo
MEPO-ML: a robust graph attention network model for rapid generation of partial atomic charges in metal-organic frameworks. npj computational materials 10 (1) (2024)

volume 9, number 1, 2023

Pranav Shetty, Arunkumar Chitteth Rajan, Christopher Kuenneth, Sonakshi Gupta, Lakshmi Prerana Panchumarti, Lauren Holm, Chao Zhang, Rampi Ramprasad
A general-purpose material property data extraction pipeline from large polymer corpora using natural language processing. npj computational materials 9 (1) (2023)
Ali K Shargh, Niaz Abdolrahim
An interpretable deep learning approach for designing nanoporous silicon nitride membranes with tunable mechanical properties. npj computational materials 9 (1) (2023)
Livia B Pártay, Erin G Teich, Rose Kathleen Cersonsky
Not yet defect-free: the current landscape for women in computational materials research. npj computational materials 9 (1) (2023)
Junfeng Qiao, Giovanni Pizzi, Nicola Marzari
Projectability disentanglement for accurate and automated electronic-structure Hamiltonians. npj computational materials 9 (1) (2023)
Cas van der Oord, Matthias Sachs, Dávid Péter Kovács, Christoph Ortner, Gábor Csányi
Hyperactive learning for data-driven interatomic potentials. npj computational materials 9 (1) (2023)
Michele Simoncelli, Francesco Mauri, Nicola Marzari
Thermal conductivity of glasses: first-principles theory and applications. npj computational materials 9 (1) (2023)
Luke P J Gilligan, Matteo Cobelli, Valentin Taufour, Stefano Sanvito
A rule-free workflow for the automated generation of databases from scientific literature. npj computational materials 9 (1) (2023)
Julian Zimmermann, Fabien Beguet, Daniel Guthruf, Bruno Langbehn, Daniela Rupp
Finding the semantic similarity in single-particle diffraction images using self-supervised contrastive projection learning. npj computational materials 9 (1) (2023)
Giuliana Materzanini, Tommaso Chiarotti, Nicola Marzari
Solids that are also liquids: elastic tensors of superionic materials. npj computational materials 9 (1) (2023)
Norma Rivano, Nicola Marzari, Thibault Sohier
Infrared-active phonons in one-dimensional materials and their spectroscopic signatures. npj computational materials 9 (1) (2023)
Junfeng Qiao, Giovanni Pizzi, Nicola Marzari
Projectability disentanglement for accurate and automated electronic-structure Hamiltonians. npj computational materials 9 (1) (2023)
Luke P J Gilligan, Matteo Cobelli, Valentin Taufour, Stefano Sanvito
A rule-free workflow for the automated generation of databases from scientific literature. npj computational materials 9 (1) (2023)
Cas van der Oord, Matthias Sachs, Dávid Péter Kovács, Christoph Ortner, Gábor Csányi
Hyperactive learning for data-driven interatomic potentials. npj computational materials 9 (1) (2023)
Julian Zimmermann, Fabien Beguet, Daniel Guthruf, Bruno Langbehn, Daniela Rupp
Finding the semantic similarity in single-particle diffraction images using self-supervised contrastive projection learning. npj computational materials 9 (1) (2023)
Michele Simoncelli, Francesco Mauri, Nicola Marzari
Thermal conductivity of glasses: first-principles theory and applications. npj computational materials 9 (1) (2023)
Giuliana Materzanini, Tommaso Chiarotti, Nicola Marzari
Solids that are also liquids: elastic tensors of superionic materials. npj computational materials 9 (1) (2023)
Norma Rivano, Nicola Marzari, Thibault Sohier
Infrared-active phonons in one-dimensional materials and their spectroscopic signatures. npj computational materials 9 (1) (2023)

volume 7, number 1, 2021

Ruoqi Zhao, Christian P Hettich, Xin Chen, Jiali Gao
Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states. npj computational materials 7 (1) (2021)
Ruoqi Zhao, Christian P Hettich, Xin Chen, Jiali Gao
Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states. npj computational materials 7 (1) (2021)
Ruoqi Zhao, Christian P Hettich, Xin Chen, Jiali Gao
Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states. npj computational materials 7 (1) (2021)

volume 7, 2021

Andrea Giuntoli, Nitin K Hansoge, Anton van Beek, Zhaoxu Meng, Wei Chen, Sinan Keten
Systematic Coarse-graining of Epoxy Resins with Machine Learning-Informed Energy Renormalization. npj computational materials 7 (2021)
Yi Jiang, Dong Chen, Xin Chen, Tangyi Li, Guo-Wei Wei, Feng Pan
Topological representations of crystalline compounds for the machine-learning prediction of materials properties. npj computational materials 7 (2021)