npj Computational Materials <p>Open for Submissions</p> <p>Publishing high-quality research on computational approaches for designing materials.</p> <p><em>npj Computational Materials</em> is a fully open-access journal that aims to applying computational techniques for the design of new materials, and for enhancing our understanding of existing ones.</p> <p><em>npj Computational Materials</em> covers topics including, but not limited to, the application and development of existing and emerging theoretical and simulation approaches for the study of materials, structure and property prediction of new materials, experimental works that serve to validate, support and extend computational findings, and high-throughput techniques for large data set generation and materials data mining.</p> <p>In addition to original research, the journal welcomes critical Reviews, and thought-provoking Perspectives and Comment articles.</p> http://feeds.nature.com/npjcompumats/rss/current Nature Publishing Group en © 2024 Macmillan Publishers Limited, part of Springer Nature. All rights reserved. npj Computational Materials © 2024 Macmillan Publishers Limited, part of Springer Nature. All rights reserved. permissions@nature.com npj Computational Materials https://www.nature.com/uploads/product/npjcompumats/rss.png http://feeds.nature.com/npjcompumats/rss/current <![CDATA[Principal component analysis enables the design of deep learning potential precisely capturing LLZO phase transitions]]> https://www.nature.com/articles/s41524-024-01240-7 npj Computational Materials, Published online: 18 March 2024; doi:10.1038/s41524-024-01240-7

Principal component analysis enables the design of deep learning potential precisely capturing LLZO phase transitions]]>
Yiwei YouDexin ZhangFulun WuXinrui CaoYang SunZi-Zhong ZhuShunqing Wu doi:10.1038/s41524-024-01240-7 npj Computational Materials, Published online: 2024-03-18; | doi:10.1038/s41524-024-01240-7 2024-03-18 npj Computational Materials 10.1038/s41524-024-01240-7 https://www.nature.com/articles/s41524-024-01240-7
<![CDATA[Quantum symmetrization transition in superconducting sulfur hydride from quantum Monte Carlo and path integral molecular dynamics]]> https://www.nature.com/articles/s41524-024-01239-0 npj Computational Materials, Published online: 15 March 2024; doi:10.1038/s41524-024-01239-0

Quantum symmetrization transition in superconducting sulfur hydride from quantum Monte Carlo and path integral molecular dynamics]]>
Romain TaureauMarco CherubiniTommaso MorresiMichele Casula doi:10.1038/s41524-024-01239-0 npj Computational Materials, Published online: 2024-03-15; | doi:10.1038/s41524-024-01239-0 2024-03-15 npj Computational Materials 10.1038/s41524-024-01239-0 https://www.nature.com/articles/s41524-024-01239-0
<![CDATA[A deep learning approach for quantum dots sizing from wide-angle X-ray scattering data]]> https://www.nature.com/articles/s41524-024-01241-6 npj Computational Materials, Published online: 15 March 2024; doi:10.1038/s41524-024-01241-6

A deep learning approach for quantum dots sizing from wide-angle X-ray scattering data]]>
Lucia AllaraFederica BertolottiAntonietta Guagliardi doi:10.1038/s41524-024-01241-6 npj Computational Materials, Published online: 2024-03-15; | doi:10.1038/s41524-024-01241-6 2024-03-15 npj Computational Materials 10.1038/s41524-024-01241-6 https://www.nature.com/articles/s41524-024-01241-6
<![CDATA[Automated all-functionals infrared and Raman spectra]]> https://www.nature.com/articles/s41524-024-01236-3 npj Computational Materials, Published online: 15 March 2024; doi:10.1038/s41524-024-01236-3

Automated all-functionals infrared and Raman spectra]]>
Lorenzo BastoneroNicola Marzari doi:10.1038/s41524-024-01236-3 npj Computational Materials, Published online: 2024-03-15; | doi:10.1038/s41524-024-01236-3 2024-03-15 npj Computational Materials 10.1038/s41524-024-01236-3 https://www.nature.com/articles/s41524-024-01236-3
<![CDATA[Dzyaloshinskii-Moriya interactions, Néel skyrmions and V<sub>4</sub> magnetic clusters in multiferroic lacunar spinel GaV<sub>4</sub>S<sub>8</sub>]]> https://www.nature.com/articles/s41524-024-01232-7 npj Computational Materials, Published online: 14 March 2024; doi:10.1038/s41524-024-01232-7

Dzyaloshinskii-Moriya interactions, Néel skyrmions and V4 magnetic clusters in multiferroic lacunar spinel GaV4S8]]>
4 magnetic clusters in multiferroic lacunar spinel GaV4S8]]> Vladislav BorisovNastaran SalehiManuel PereiroAnna DelinOlle Eriksson doi:10.1038/s41524-024-01232-7 npj Computational Materials, Published online: 2024-03-14; | doi:10.1038/s41524-024-01232-7 2024-03-14 npj Computational Materials 10.1038/s41524-024-01232-7 https://www.nature.com/articles/s41524-024-01232-7
<![CDATA[Efficient finite strain elasticity solver for phase-field simulations]]> https://www.nature.com/articles/s41524-024-01235-4 npj Computational Materials, Published online: 14 March 2024; doi:10.1038/s41524-024-01235-4

Efficient finite strain elasticity solver for phase-field simulations]]>
Oleg ShchygloMuhammad Adil AliHesham Salama doi:10.1038/s41524-024-01235-4 npj Computational Materials, Published online: 2024-03-14; | doi:10.1038/s41524-024-01235-4 2024-03-14 npj Computational Materials 10.1038/s41524-024-01235-4 https://www.nature.com/articles/s41524-024-01235-4
<![CDATA[Stoner instability-mediated large magnetoelectric effects in 2D stacking electrides]]> https://www.nature.com/articles/s41524-024-01237-2 npj Computational Materials, Published online: 12 March 2024; doi:10.1038/s41524-024-01237-2

Stoner instability-mediated large magnetoelectric effects in 2D stacking electrides]]>
Zhigang GuiHaiyan ZhuZhe WangM. Umar FarooqLaurent BellaicheLi Huang doi:10.1038/s41524-024-01237-2 npj Computational Materials, Published online: 2024-03-12; | doi:10.1038/s41524-024-01237-2 2024-03-12 npj Computational Materials 10.1038/s41524-024-01237-2 https://www.nature.com/articles/s41524-024-01237-2
<![CDATA[X-ray scattering tensor tomography based finite element modelling of heterogeneous materials]]> https://www.nature.com/articles/s41524-024-01234-5 npj Computational Materials, Published online: 11 March 2024; doi:10.1038/s41524-024-01234-5

X-ray scattering tensor tomography based finite element modelling of heterogeneous materials]]>
Robert M. AuenhammerJisoo KimCarolyn OddyLars P. MikkelsenFederica MaroneMarco StampanoniLeif E. Asp doi:10.1038/s41524-024-01234-5 npj Computational Materials, Published online: 2024-03-11; | doi:10.1038/s41524-024-01234-5 2024-03-11 npj Computational Materials 10.1038/s41524-024-01234-5 https://www.nature.com/articles/s41524-024-01234-5