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Items: 20

Select item 113245231.

Internal consistency of multi-tier GW+EDMFT

Ruslan Mushkaev, Francesco Petocchi, Viktor Christiansson, Philipp Werner

NPJ Comput Mater. 2024; 10(1): 182. Published online 2024 Aug 14. doi: 10.1038/s41524-024-01376-6

PMCID:: PMC11324523

Abstract Article PDF–1.6M

Select item 112755552.

Ab initio framework for deciphering trade-off relationships in multi-component alloys

Franco Moitzi, Lorenz Romaner, Andrei V. Ruban, Max Hodapp, Oleg E. Peil

NPJ Comput Mater. 2024; 10(1): 152. Published online 2024 Jul 16. doi: 10.1038/s41524-024-01342-2

PMCID:: PMC11275555

Abstract Article PDF–2.1M

Select item 112519893.

The energy landscape of magnetic materials

Louis Ponet, Enrico Di Lucente, Nicola Marzari

NPJ Comput Mater. 2024; 10(1): 151. Published online 2024 Jul 16. doi: 10.1038/s41524-024-01310-w

PMCID:: PMC11251989

Abstract Article PDF–1.8M

Select item 110908044.

The rule of four: anomalous distributions in the stoichiometries of inorganic compounds

Elena Gazzarrini, Rose K. Cersonsky, Marnik Bercx, Carl S. Adorf, Nicola Marzari

NPJ Comput Mater. 2024; 10(1): 73. Published online 2024 Apr 12. doi: 10.1038/s41524-024-01248-z

PMCID:: PMC11090804

Abstract Article PDF–1.4M

Select item 110416615.

Thermal conductivity of glasses: first-principles theory and applications

Michele Simoncelli, Francesco Mauri, Nicola Marzari

NPJ Comput Mater. 2023; 9(1): 106. Published online 2023 Jun 19. doi: 10.1038/s41524-023-01033-4

PMCID:: PMC11041661

Abstract Article PDF–3.3M

Select item 102387796.

Not yet defect-free: the current landscape for women in computational materials research

Livia B. Pártay, Erin G. Teich, Rose K. Cersonsky

NPJ Comput Mater. 2023; 9(1): 98. Published online 2023 Jun 3. doi: 10.1038/s41524-023-01054-z

PMCID:: PMC10238779

Article PDF–1.2M

Select item 100737927.

A general-purpose material property data extraction pipeline from large polymer corpora using natural language processing

Pranav Shetty, Arunkumar Chitteth Rajan, Chris Kuenneth, Sonakshi Gupta, Lakshmi Prerana Panchumarti, Lauren Holm, Chao Zhang, Rampi Ramprasad

NPJ Comput Mater. 2023; 9(1): 52. Published online 2023 Apr 5. doi: 10.1038/s41524-023-01003-w

PMCID:: PMC10073792

Abstract Article PDF–2.2M

Select item 85283468.

Topological representations of crystalline compounds for the machine-learning prediction of materials properties

Yi Jiang, Dong Chen, Xin Chen, Tangyi Li, Guo-Wei Wei, Feng Pan

NPJ Comput Mater. Author manuscript; available in PMC 2021 Oct 20.

Published in final edited form as: NPJ Comput Mater. 2021; 7: 28. Published online 2021 Feb 5. doi: 10.1038/s41524-021-00493-w

PMCID:: PMC8528346

Abstract Article PDF–1.4M

Select item 114129019.

MEPO-ML: a robust graph attention network model for rapid generation of partial atomic charges in metal-organic frameworks

Jun Luo, Omar Ben Said, Peigen Xie, Marco Gibaldi, Jake Burner, Cécile Pereira, Tom K. Woo

NPJ Comput Mater. 2024; 10(1): 224. Published online 2024 Sep 18. doi: 10.1038/s41524-024-01413-4

PMCID:: PMC11412901

Abstract Article PDF–4.0M

Select item 1139910310.

A unified moment tensor potential for silicon, oxygen, and silica

Karim Zongo, Hao Sun, Claudiane Ouellet-Plamondon, Laurent Karim Béland

NPJ Comput Mater. 2024; 10(1): 218. Published online 2024 Sep 13. doi: 10.1038/s41524-024-01390-8

PMCID:: PMC11399103

Abstract Article PDF–4.5M

Select item 1129779611.

Localization and segmentation of atomic columns in supported nanoparticles for fast scanning transmission electron microscopy

Henrik Eliasson, Rolf Erni

NPJ Comput Mater. 2024; 10(1): 168. Published online 2024 Aug 3. doi: 10.1038/s41524-024-01360-0

PMCID:: PMC11297796

Abstract Article PDF–2.8M

Select item 1104176212.

A rule-free workflow for the automated generation of databases from scientific literature

Luke P. J. Gilligan, Matteo Cobelli, Valentin Taufour, Stefano Sanvito

NPJ Comput Mater. 2023; 9(1): 222. Published online 2023 Dec 13. doi: 10.1038/s41524-023-01171-9

PMCID:: PMC11041762

Abstract Article PDF–2.5M

Select item 1104180213.

Projectability disentanglement for accurate and automated electronic-structure Hamiltonians

Junfeng Qiao, Giovanni Pizzi, Nicola Marzari

NPJ Comput Mater. 2023; 9(1): 208. Published online 2023 Nov 3. doi: 10.1038/s41524-023-01146-w

PMCID:: PMC11041802

Abstract Article PDF–6.2M

Select item 1104164414.

Infrared-active phonons in one-dimensional materials and their spectroscopic signatures

Norma Rivano, Nicola Marzari, Thibault Sohier

NPJ Comput Mater. 2023; 9(1): 194. Published online 2023 Oct 18. doi: 10.1038/s41524-023-01140-2

PMCID:: PMC11041644

Abstract Article PDF–2.1M

Select item 1104177615.

Hyperactive learning for data-driven interatomic potentials

Cas van der Oord, Matthias Sachs, Dávid Péter Kovács, Christoph Ortner, Gábor Csányi

NPJ Comput Mater. 2023; 9(1): 168. Published online 2023 Sep 13. doi: 10.1038/s41524-023-01104-6

PMCID:: PMC11041776

Abstract Article PDF–2.6M

Select item 1022175716.

An interpretable deep learning approach for designing nanoporous silicon nitride membranes with tunable mechanical properties

Ali K. Shargh, Niaz Abdolrahim

NPJ Comput Mater. 2023; 9(1): 82. Published online 2023 May 27. doi: 10.1038/s41524-023-01037-0

PMCID:: PMC10221757

Abstract Article PDF–1.8M

Select item 1104168817.

Finding the semantic similarity in single-particle diffraction images using self-supervised contrastive projection learning

Julian Zimmermann, Fabien Beguet, Daniel Guthruf, Bruno Langbehn, Daniela Rupp

NPJ Comput Mater. 2023; 9(1): 24. Published online 2023 Feb 16. doi: 10.1038/s41524-023-00966-0

PMCID:: PMC11041688

Abstract Article PDF–1.4M

Select item 1104172318.

Solids that are also liquids: elastic tensors of superionic materials

Giuliana Materzanini, Tommaso Chiarotti, Nicola Marzari

NPJ Comput Mater. 2023; 9(1): 10. Published online 2023 Jan 19. doi: 10.1038/s41524-022-00948-8

PMCID:: PMC11041723

Abstract Article PDF–2.2M

Select item 861212419.

Systematic Coarse-graining of Epoxy Resins with Machine Learning-Informed Energy Renormalization

Andrea Giuntoli, Nitin K. Hansoge, Anton van Beek, Zhaoxu Meng, Wei Chen, Sinan Keten

NPJ Comput Mater. Author manuscript; available in PMC 2021 Nov 24.

Published in final edited form as: NPJ Comput Mater. 2021; 7: 168. Published online 2021 Oct 14. doi: 10.1038/s41524-021-00634-1

PMCID:: PMC8612124

Abstract Article PDF–1.8M

Select item 988100820.

Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states

Ruoqi Zhao, Christian P. Hettich, Xin Chen, Jiali Gao

NPJ Comput Mater. Author manuscript; available in PMC 2023 Jan 27.

Published in final edited form as: NPJ Comput Mater. 2021; 7(1): 148. Published online 2021 Sep 17. doi: 10.1038/s41524-021-00624-3

PMCID:: PMC9881008

Abstract Article PDF–1.2M

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2057-3960 (20)
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TCTN1 tectonic family member 1 [Sus scrofa]
TCTN1 tectonic family member 1 [Sus scrofa]
Gene ID:100153308

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ruvA [Gramella forsetii KT0803]
ruvA [Gramella forsetii KT0803]
Gene ID:4650140

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