Works matching IS 20573960 AND DT 2025 AND VI 11 AND IP 1

Results: 194

Machine learning revealed giant thermal conductivity reduction by strong phonon localization in two-angle disordered twisted multilayer graphene.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01678-3

By:

Wang, Jingwen;
Zhu, Zheng;
Jiang, Tianran;
Chen, Ke

Publication type:

Article

Agent-based multimodal information extraction for nanomaterials.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01674-7

By:

Odobesku, R.;
Romanova, K.;
Mirzaeva, S.;
Zagorulko, O.;
Sim, R.;
Khakimullin, R.;
Razlivina, J.;
Dmitrenko, A.;
Vinogradov, V.

Publication type:

Article

NeuralMag: an open-source nodal finite-difference code for inverse micromagnetics.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01688-1

By:

Abert, C.;
Bruckner, F.;
Voronov, A.;
Lang, M.;
Pathak, S. A.;
Holt, S.;
Kraft, R.;
Allayarov, R.;
Flauger, P.;
Koraltan, S.;
Schrefl, T.;
Chumak, A.;
Fangohr, H.;
Suess, D.

Publication type:

Article

Author Correction: Shotgun crystal structure prediction using machine-learned formation energies.

Published in:

2025

By:

Liu, Chang;
Tamaki, Hiromasa;
Yokoyama, Tomoyasu;
Wakasugi, Kensuke;
Yotsuhashi, Satoshi;
Kusaba, Minoru;
Oganov, Artem R.;
Yoshida, Ryo

Publication type:

Correction Notice

Discovery of new high-pressure phases – integrating high-throughput DFT simulations, graph neural networks, and active learning.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01682-7

By:

Chen, Ching-Chien;
Appleton, Robert J.;
Mishra, Saswat;
Nykiel, Kat;
Strachan, Alejandro

Publication type:

Article

Author Correction: Scaling Law of Sim2Real transfer learning in expanding computational materials databases for real-world predictions.

Published in:

2025

By:

Minami, Shunya;
Hayashi, Yoshihiro;
Wu, Stephen;
Fukumizu, Kenji;
Sugisawa, Hiroki;
Ishii, Masashi;
Kuwajima, Isao;
Shiratori, Kazuya;
Yoshida, Ryo

Publication type:

Correction Notice

Uncovering multiscale structure-property correlations via active learning in scanning tunneling microscopy.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01642-1

By:

Narasimha, Ganesh;
Kong, Dejia;
Regmi, Paras;
Jin, Rongying;
Gai, Zheng;
Vasudevan, Rama;
Ziatdinov, Maxim

Publication type:

Article

Inverse mapping of properties to composition through generative modeling for designing molten salts.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01638-x

By:

Barra, Julian;
Chahal, Rajni;
Banerjee, Shubhojit;
Lupo Pasini, Massimiliano;
Irle, Stephan;
Lam, Stephen

Publication type:

Article

LLM-Prop: predicting the properties of crystalline materials using large language models.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01536-2

By:

Niyongabo Rubungo, Andre;
Arnold, Craig;
Rand, Barry P.;
Dieng, Adji Bousso

Publication type:

Article

Creation and control of valley currents in graphene by few cycle light pulses.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01689-0

By:

Gill, Deepika;
Sharma, Sangeeta;
Dewhurst, Kay;
Shallcross, Sam

Publication type:

Article

Massive discovery of crystal structures across dimensionalities by leveraging vector quantization.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01613-6

By:

Qiu, ZiJie;
Jin, Luozhijie;
Du, Zijian;
Chen, Hongyu;
Mao, Guanyao;
Cen, Yan;
Sun, Siqi;
Mei, Yongfeng;
Zhang, Hao

Publication type:

Article

First-principles Hubbard parameters with automated and reproducible workflows.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01685-4

By:

Bastonero, Lorenzo;
Malica, Cristiano;
Macke, Eric;
Bercx, Marnik;
Huber, Sebastiaan;
Timrov, Iurii;
Marzari, Nicola

Publication type:

Article

An informatics framework for the design of sustainable, chemically recyclable, synthetically accessible, and durable polymers.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01683-6

By:

Kern, Joseph;
Su, Yong-Liang;
Gutekunst, Will;
Ramprasad, Rampi

Publication type:

Article

Machine learning on multiple topological materials datasets.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01687-2

By:

He, Yuqing;
De Breuck, Pierre-Paul;
Weng, Hongming;
Giantomassi, Matteo;
Rignanese, Gian-Marco

Publication type:

Article

A novel algorithm for circumventing the need to model large supercells of mismatched material interfaces.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01675-6

By:

Levi Hadari, Noam;
Caspary Toroker, Maytal

Publication type:

Article

High-throughput alloy and process design for metal additive manufacturing.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01670-x

By:

Sheikh, Sofia;
Vela, Brent;
Honarmandi, Pejman;
Morcos, Peter;
Shoukr, David;
Kotb, Abdelrahman Mostafa;
Karaman, Ibrahim;
Elwany, Alaa;
Arróyave, Raymundo

Publication type:

Article

Bridging deep learning force fields and electronic structures with a physics-informed approach.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01668-5

By:

Qi, Yubo;
Gong, Weiyi;
Yan, Qimin

Publication type:

Article

Universal machine learning interatomic potentials are ready for phonons.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01650-1

By:

Loew, Antoine;
Sun, Dewen;
Wang, Hai-Chen;
Botti, Silvana;
Marques, Miguel A. L.

Publication type:

Article

A machine learning approach to predict tight-binding parameters for point defects via the projected density of states.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01634-1

By:

Fried, Henry Phillip;
Barragan-Yani, Daniel;
Libisch, Florian;
Wirtz, Ludger

Publication type:

Article

Efficiently charting the space of mixed vacancy-ordered perovskites by machine-learning encoded atomic-site information.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01667-6

By:

Zhang, Fan;
Fu, Li;
Gao, Weiwei;
Zhang, Peihong;
Zhao, Jijun

Publication type:

Article

Comment on "Machine learning enhanced analysis of EBSD data for texture representation".

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01557-x

By:

Schaeben, Helmut;
van den Boogaart, K. Gerald

Publication type:

Article

Automated generation of structure datasets for machine learning potentials and alloys.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01669-4

By:

Poul, Marvin;
Huber, Liam;
Neugebauer, Jörg

Publication type:

Article

Defect inducing large spin orbital coupling enhances magnetic recovery dynamics in CrI3 monolayer.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01665-8

By:

Zhou, Yu;
Zhao, Ke;
Zheng, Zhenfa;
Xiang, Huiwen;
Zhao, Jin;
Liu, Chengyan

Publication type:

Article

SeeBand: a highly efficient, interactive tool for analyzing electronic transport data.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01645-y

By:

Parzer, Michael;
Riss, Alexander;
Garmroudi, Fabian;
de Boor, Johannes;
Mori, Takao;
Bauer, Ernst

Publication type:

Article

Nanoscale confinement of phonon flow and heat transport.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01593-7

By:

Beardo, Albert;
Chen, Weinan;
McBennett, Brendan;
Karimzadeh Sabet, Tara;
Nelson, Emma E.;
Culman, Theodore H.;
Kapteyn, Henry C.;
Knobloch, Joshua L.;
Murnane, Margaret M.;
Dabo, Ismaila

Publication type:

Article

Unveiling hydrogen chemical states in supersaturated amorphous alumina via machine learning-driven atomistic modeling.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01676-5

By:

Gramatte, Simon;
Politano, Olivier;
Jakse, Noel;
Cancellieri, Claudia;
Utke, Ivo;
Jeurgens, Lars P. H.;
Turlo, Vladyslav

Publication type:

Article

Parameter efficient multi-model vision assistant for polymer solvation behaviour inference.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01658-7

By:

Liew, Zheng Jie;
Elkhaiary, Ziad;
Lapkin, Alexei A.

Publication type:

Article

Quantitative prediction of optical static refractive index in complex oxides.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01648-9

By:

Yang, Lan;
Zhou, Xiao;
Ni, Xudong;
Huang, Li;
Zeng, Lianduan;
Wang, Zhongyang;
Song, Jun;
Fan, Tongxiang

Publication type:

Article

Importance of enforcing Hund's rules in density functional theory calculations of rare earth magnetocrystalline anisotropy.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01632-3

By:

Lee, Y.;
Ning, Z.;
Flint, R.;
McQueeney, R. J.;
Mazin, I. I.;
Ke, Liqin

Publication type:

Article

Enhanced long-range quadrupole effects in 2D MSi2N4: impacts on electric and thermal transport.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01672-9

By:

Zhang, Juan;
Gong, Jiayi;
Chen, Hongyu;
Peng, Lei;
Shao, Hezhu;
Cen, Yan;
Zhuang, Jun;
Zhu, Heyuan;
Zhou, Jinjian;
Zhang, Hao

Publication type:

Article

An unsupervised machine learning based approach to identify efficient spin-orbit torque materials.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01626-1

By:

Sayed, Shehrin;
Kleidermacher, Hannah Calzi;
Hashemi-Asasi, Giulianna;
Hsu, Cheng-Hsiang;
Salahuddin, Sayeef

Publication type:

Article

Enhanced long-range quadrupole effects in 2D MSi2N4: impacts on electric and thermal transport.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01672-9

By:

Zhang, Juan;
Gong, Jiayi;
Chen, Hongyu;
Peng, Lei;
Shao, Hezhu;
Cen, Yan;
Zhuang, Jun;
Zhu, Heyuan;
Zhou, Jinjian;
Zhang, Hao

Publication type:

Article

Author Correction: Polarization switching of HfO2 ferroelectric in bulk and electrode/ferroelectric/electrode heterostructure.

Published in:

2025

By:

Mu, Xinpeng;
Wu, Yao;
Zeng, Binjian;
Jiang, Jie;
Zhou, Yichun;
Yin, Lu;
Liao, Min;
Yang, Qiong

Publication type:

Correction Notice

Author Correction: Understanding phase transitions of α-quartz under dynamic compression conditions by machine-learning driven atomistic simulations.

Published in:

2025

By:

Erhard, Linus C.;
Otzen, Christoph;
Rohrer, Jochen;
Prescher, Clemens;
Albe, Karsten

Publication type:

Correction Notice

Discovery of chemically modified higher tungsten boride by means of hybrid GNN/DFT approach.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01628-z

By:

Matsokin, Nikita A.;
Eremin, Roman A.;
Kuznetsova, Anastasia A.;
Humonen, Innokentiy S.;
Krautsou, Aliaksei V.;
Lazarev, Vladimir D.;
Vassilyeva, Yuliya Z.;
Pak, Alexander Ya.;
Budennyy, Semen A.;
Kvashnin, Alexander G.;
Osiptsov, Andrei A.

Publication type:

Article

Polarization switching of HfO2 ferroelectric in bulk and electrode/ferroelectric/electrode heterostructure.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01633-2

By:

Mu, Xinpeng;
Wu, Yao;
Zeng, Binjian;
Jiang, Jie;
Zhou, Yichun;
Yin, Lu;
Liao, Min;
Yang, Qiong

Publication type:

Article

Understanding phase transitions of α-quartz under dynamic compression conditions by machine-learning driven atomistic simulations.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01542-4

By:

Erhard, Linus C.;
Otzen, Christoph;
Rohrer, Jochen;
Prescher, Clemens;
Albe, Karsten

Publication type:

Article

Theory of the divacancy in 4H-SiC: impact of Jahn-Teller effect on optical properties.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01609-2

By:

Žalandauskas, Vytautas;
Silkinis, Rokas;
Vines, Lasse;
Razinkovas, Lukas;
Bathen, Marianne Etzelmüller

Publication type:

Article

High-density natural active sites for efficient nitrogen reduction on Kagome surfaces promoted by flat bands.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01663-w

By:

Huang, Yuyuan;
Chen, Yanru;
Zhang, Shunhong;
Zhang, Zhenyu;
Cui, Ping

Publication type:

Article

Human–AI collaboration for modeling heat conduction in nanostructures.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01657-8

By:

Ding, Wenyang;
Guo, Jiang;
An, Meng;
Tsuda, Koji;
Shiomi, Junichiro

Publication type:

Article

Layered multiple scattering approach to Hard X-ray photoelectron diffraction: theory and application.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01653-y

By:

Vo, Trung-Phuc;
Tkach, Olena;
Tricot, Sylvain;
Sébilleau, Didier;
Braun, Jürgen;
Pulkkinen, Aki;
Winkelmann, Aimo;
Fedchenko, Olena;
Lytvynenko, Yaryna;
Vasilyev, Dmitry;
Elmers, Hans-Joachim;
Schönhense, Gerd;
Minár, Ján

Publication type:

Article

Scalable training of neural network potentials for complex interfaces through data augmentation.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01651-0

By:

Yeu, In Won;
Stuke, Annika;
López-Zorrilla, Jon;
Stevenson, James M.;
Reichman, David R.;
Friesner, Richard A.;
Urban, Alexander;
Artrith, Nongnuch

Publication type:

Article

Light-induced above-room-temperature Chern insulators in group-IV Xenes.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01662-x

By:

Li, Zhe;
Cao, Haijun;
Meng, Sheng

Publication type:

Article

Simulating the dynamics of NV− formation in diamond in the presence of carbon self-interstitials.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01605-6

By:

Chen, Guangzhao;
Prentice, Joseph C. A.;
Smith, Jason M.

Publication type:

Article

Unified multimodal multidomain polymer representation for property prediction.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01652-z

By:

Huang, Qi;
Li, Yedi;
Zhu, Lei;
Zhao, Qibin;
Yu, Wenjie

Publication type:

Article

TiSe2 is a band insulator created by lattice fluctuations, not an excitonic insulator.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01631-4

By:

Pashov, Dimitar;
Larsen, Ross E.;
Watson, Matthew D.;
Acharya, Swagata;
van Schilfgaarde, Mark

Publication type:

Article

Scalable machine learning approach to light induced order disorder phase transitions with ab initio accuracy.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01614-5

By:

Corradini, Andrea;
Marini, Giovanni;
Calandra, Matteo

Publication type:

Article

Materials-discovery workflow guided by symbolic regression for identifying acid-stable oxides for electrocatalysis.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01596-4

By:

Nair, Akhil S.;
Foppa, Lucas;
Scheffler, Matthias

Publication type:

Article

Inverse design of catalytic active sites via interpretable topology-based deep generative models.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01649-8

By:

Wang, Bingxu;
Zheng, Shisheng;
Wu, Jie;
Li, Jingyan;
Pan, Feng

Publication type:

Article

Orbital-free density functionals based on real and reciprocal space separation.

Published in:

NPJ Computational Materials, 2025, v. 11, n. 1, p. 1, doi. 10.1038/s41524-025-01643-0

By:

Thapa, Bishal;
Oellerich, Tracey G.;
Emelianenko, Maria;
Suryanarayana, Phanish;
Mazin, Igor I.

Publication type:

Article