Works matching IS 20573960 AND DT 2024 AND VI 10 AND IP 1

Results: 297

DPA-2: a large atomic model as a multi-task learner.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01493-2

By:

Zhang, Duo;
Liu, Xinzijian;
Zhang, Xiangyu;
Zhang, Chengqian;
Cai, Chun;
Bi, Hangrui;
Du, Yiming;
Qin, Xuejian;
Peng, Anyang;
Huang, Jiameng;
Li, Bowen;
Shan, Yifan;
Zeng, Jinzhe;
Zhang, Yuzhi;
Liu, Siyuan;
Li, Yifan;
Chang, Junhan;
Wang, Xinyan;
Zhou, Shuo;
Liu, Jianchuan

Publication type:

Article

Quantitative kinetic rules for plastic strain-induced α - ω phase transformation in Zr under high pressure.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01491-4

By:

Dhar, Achyut;
Levitas, Valery I.;
Pandey, K. K.;
Park, Changyong;
Somayazulu, Maddury;
Velisavljevic, Nenad

Publication type:

Article

Prediction of p-block-based ternary superconductors XC2H8 at low pressure.

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NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01490-5

By:

Wrona, Izabela A.;
Niegodajew, Paweł;
Li, Yinwei;
Durajski, Artur P.

Publication type:

Article

Hybrid improper ferroelectricity in a Si-compatible CeO2/HfO2 artificial superlattice.

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NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01487-0

By:

Kumar, Pawan;
Lee, Jun Hee

Publication type:

Article

Optimal pre-train/fine-tune strategies for accurate material property predictions.

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NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01486-1

By:

Devi, Reshma;
Butler, Keith T.;
Sai Gautam, Gopalakrishnan

Publication type:

Article

Predicting electronic screening for fast Koopmans spectral functional calculations.

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NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01484-3

By:

Schubert, Yannick;
Luber, Sandra;
Marzari, Nicola;
Linscott, Edward

Publication type:

Article

Data efficient machine learning potentials for modeling catalytic reactivity via active learning and enhanced sampling.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01481-6

By:

Perego, Simone;
Bonati, Luigi

Publication type:

Article

Excitations in layered materials from a non-empirical Wannier-localized optimally- tuned screened range-separated hybrid functional.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01478-1

By:

Camarasa-Gómez, María;
Gant, Stephen E.;
Ohad, Guy;
Neaton, Jeffrey B.;
Ramasubramaniam, Ashwin;
Kronik, Leeor

Publication type:

Article

A general framework for active space embedding methods with applications in quantum computing.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01477-2

By:

Battaglia, Stefano;
Rossmannek, Max;
Rybkin, Vladimir V.;
Tavernelli, Ivano;
Hutter, Jürg

Publication type:

Article

Deep reinforcement learning for inverse inorganic materials design.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01474-5

By:

Karpovich, Christopher;
Pan, Elton;
Olivetti, Elsa A.

Publication type:

Article

Shotgun crystal structure prediction using machine-learned formation energies.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01471-8

By:

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

Publication type:

Article

De novo design of polymer electrolytes using GPT-based and diffusion-based generative models.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01470-9

By:

Yang, Zhenze;
Ye, Weike;
Lei, Xiangyun;
Schweigert, Daniel;
Kwon, Ha-Kyung;
Khajeh, Arash

Publication type:

Article

The ab initio non-crystalline structure database: empowering machine learning to decode diffusivity.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01469-2

By:

Zheng, Hui;
Sivonxay, Eric;
Christensen, Rasmus;
Gallant, Max;
Luo, Ziyao;
McDermott, Matthew;
Huck, Patrick;
Smedskjær, Morten M.;
Persson, Kristin A.

Publication type:

Article

Platinum-based catalysts for oxygen reduction reaction simulated with a quantum computer.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01460-x

By:

Di Paola, Cono;
Plekhanov, Evgeny;
Krompiec, Michal;
Kumar, Chandan;
Marsili, Emanuele;
Du, Fengmin;
Weber, Daniel;
Krauser, Jasper Simon;
Shishenina, Elvira;
Muñoz Ramo, David

Publication type:

Article

Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01454-9

By:

Reddy, Indukuru Ramesh;
Kang, Chang-Jong;
Kim, Sooran;
Kim, Bongjae

Publication type:

Article

DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01444-x

By:

Du, Hongwei;
Wang, Jiamin;
Hui, Jian;
Zhang, Lanting;
Wang, Hong

Publication type:

Article

Platinum-based catalysts for oxygen reduction reaction simulated with a quantum computer.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01460-x

By:

Di Paola, Cono;
Plekhanov, Evgeny;
Krompiec, Michal;
Kumar, Chandan;
Marsili, Emanuele;
Du, Fengmin;
Weber, Daniel;
Krauser, Jasper Simon;
Shishenina, Elvira;
Muñoz Ramo, David

Publication type:

Article

Chemical ordering and magnetism in face-centered cubic CrCoNi alloy.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01439-8

By:

Ghosh, Sheuly;
Ueltzen, Katharina;
George, Janine;
Neugebauer, Jörg;
Körmann, Fritz

Publication type:

Article

Enabling dynamic 3D coherent diffraction imaging via adaptive latent space tuning of generative autoencoders.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01482-5

By:

Scheinker, Alexander;
Pokharel, Reeju

Publication type:

Article

Crosslinking degree variations enable programming and controlling soft fracture via sideways cracking.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01489-y

By:

Moreno-Mateos, Miguel Angel;
Steinmann, Paul

Publication type:

Article

Proposed hydrogen kagome metal with charge density wave state and enhanced superconductivity.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01463-8

By:

Liu, Zhao;
Liu, Zhonghao;
Zhuang, Quan;
Ying, Jianjun;
Cui, Tian

Publication type:

Article

Dynamic mesophase transition induces anomalous suppressed and anisotropic phonon thermal transport.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01442-z

By:

Yu, Linfeng;
Dong, Kexin;
Yang, Qi;
Zhang, Yi;
Fan, Zheyong;
Zheng, Xiong;
Wang, Huimin;
Qin, Zhenzhen;
Qin, Guangzhao

Publication type:

Article

Smart design A2Zr2O7-type high-entropy oxides through lattice-engineering toughening strategy.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01462-9

By:

Zhang, Ying;
Ren, Ke;
Wang, William Yi;
Gao, Xingyu;
Wang, Jun;
Wang, Yiguang;
Song, Haifeng;
Liang, Xiubing;
Li, Jinshan

Publication type:

Article

Automated optimization and uncertainty quantification of convergence parameters in plane wave density functional theory calculations.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01388-2

By:

Janssen, Jan;
Makarov, Edgar;
Hickel, Tilmann;
Shapeev, Alexander V.;
Neugebauer, Jörg

Publication type:

Article

Microstructure analysis on complex surfaces enables digital quality control of metal parts.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01458-5

By:

Zhu, Chenyang;
Seita, Matteo

Publication type:

Article

Predicting column heights and elemental composition in experimental transmission electron microscopy images of high-entropy oxides using deep learning.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01461-w

By:

Borshon, Ishraque Zaman;
Ragone, Marco;
Phakatkar, Abhijit H.;
Long, Lance;
Shahbazian-Yassar, Reza;
Mashayek, Farzad;
Yurkiv, Vitaliy

Publication type:

Article

First principles methodology for studying magnetotransport in narrow gap semiconductors with ZrTe5 example.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01459-4

By:

Pi, Hanqi;
Zhang, Shengnan;
Xu, Yang;
Fang, Zhong;
Weng, Hongming;
Wu, Quansheng

Publication type:

Article

Exhaustive search for novel multicomponent alloys with brute force and machine learning.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01452-x

By:

Zinkovich, Viktoriia;
Sotskov, Vadim;
Shapeev, Alexander;
Podryabinkin, Evgeny

Publication type:

Article

A Ring2Vec description method enables accurate predictions of molecular properties in organic solar cells.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01372-w

By:

Zhang, Ting;
Wang, Kangzhong;
Jing, Kunlei;
Li, Gang;
Li, Qing;
Zhang, Chen;
Yan, He

Publication type:

Article

Spectral operator representations.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01446-9

By:

Zadoks, Austin;
Marrazzo, Antimo;
Marzari, Nicola

Publication type:

Article

Accelerating ab initio melting property calculations with machine learning: application to the high entropy alloy TaVCrW.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01464-7

By:

Zhu, Li-Fang;
Körmann, Fritz;
Chen, Qing;
Selleby, Malin;
Neugebauer, Jörg;
Grabowski, Blazej

Publication type:

Article

Deep learning potential model of displacement damage in hafnium oxide ferroelectric films.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01465-6

By:

Chen, Hua;
Zhang, Yanjun;
Zhou, Chao;
Zhou, Yichun

Publication type:

Article

On-demand reverse design of polymers with PolyTAO.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01466-5

By:

Qiu, Haoke;
Sun, Zhao-Yan

Publication type:

Article

Structure, short-range order, and phase stability of the AlxCrFeCoNi high-entropy alloy: insights from a perturbative, DFT-based analysis.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01445-w

By:

Woodgate, Christopher D.;
Marchant, George A.;
Pártay, Livia B.;
Staunton, Julie B.

Publication type:

Article

Integrated ab initio modelling of atomic ordering and magnetic anisotropy for design of FeNi-based magnets.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01435-y

By:

Woodgate, Christopher D.;
Lewis, Laura H.;
Staunton, Julie B.

Publication type:

Article

Neural network potential for dislocation plasticity in ceramics.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01456-7

By:

Zhang, Shihao;
Li, Yan;
Suzuki, Shuntaro;
Nakamura, Atsutomo;
Ogata, Shigenobu

Publication type:

Article

Dielectric tensor prediction for inorganic materials using latent information from preferred potential.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01450-z

By:

Mao, Zetian;
Li, WenWen;
Tan, Jethro

Publication type:

Article

Thermodynamics of solids including anharmonicity through quasiparticle theory.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01447-8

By:

Blancas, Ernesto J.;
Lobato, Álvaro;
Izquierdo-Ruiz, Fernando;
Márquez, Antonio M.;
Recio, J. Manuel;
Nath, Pinku;
Plata, José J.;
Otero-de-la-Roza, Alberto

Publication type:

Article

Understanding chiral charge-density wave by frozen chiral phonon.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01440-1

By:

Zhang, Shuai;
Luo, Kaifa;
Zhang, Tiantian

Publication type:

Article

Theoretical approaches for the description of plasmon generated hot carriers phenomena.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01412-5

By:

Vanzan, Mirko;
Marsili, Margherita

Publication type:

Article

Prediction of the Cu oxidation state from EELS and XAS spectra using supervised machine learning.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01408-1

By:

Gleason, Samuel P.;
Lu, Deyu;
Ciston, Jim

Publication type:

Article

Hidden magnetism and split off flat bands in the insulator metal transition in VO2.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01382-8

By:

Zhang, Xiuwen;
Xiong, Jia-Xin;
Zunger, Alex

Publication type:

Article

Construction frontier molecular orbital prediction model with transfer learning for organic materials.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01403-6

By:

Peng, Xinyu;
Liang, Jiaojiao;
Wang, Kuo;
Zhao, Xiaojie;
Peng, Zhiyan;
Li, Zhennan;
Zeng, Jinhui;
Lan, Zheng;
Lei, Min;
Huang, Di

Publication type:

Article

Multi-plane denoising diffusion-based dimensionality expansion for 2D-to-3D reconstruction of microstructures with harmonized sampling.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01280-z

By:

Lee, Kang-Hyun;
Yun, Gun Jin

Publication type:

Article

Large language models design sequence-defined macromolecules via evolutionary optimization.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01449-6

By:

Reinhart, Wesley F.;
Statt, Antonia

Publication type:

Article

From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01441-0

By:

Menon, Sarath;
Lysogorskiy, Yury;
Knoll, Alexander L. M.;
Leimeroth, Niklas;
Poul, Marvin;
Qamar, Minaam;
Janssen, Jan;
Mrovec, Matous;
Rohrer, Jochen;
Albe, Karsten;
Behler, Jörg;
Drautz, Ralf;
Neugebauer, Jörg

Publication type:

Article

Exploring electron-beam induced modifications of materials with machine-learning assisted high temporal resolution electron microscopy.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01448-7

By:

Boebinger, Matthew G.;
Ghosh, Ayana;
Roccapriore, Kevin M.;
Misra, Sudhajit;
Xiao, Kai;
Jesse, Stephen;
Ziatdinov, Maxim;
Kalinin, Sergei V.;
Unocic, Raymond R.

Publication type:

Article

Facilitated the discovery of new γ/γ′ Co-based superalloys by combining first-principles and machine learning.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01455-8

By:

Han, ZhaoJing;
Xia, ShengBao;
Chen, ZeYu;
Guo, Yihui;
Li, ZhaoXuan;
Huang, Qinglian;
Liu, Xing-Jun;
Xu, Wei-Wei

Publication type:

Article

A high-throughput framework for lattice dynamics.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01437-w

By:

Zhu, Zhuoying;
Park, Junsoo;
Sahasrabuddhe, Hrushikesh;
Ganose, Alex M.;
Chang, Rees;
Lawson, John W.;
Jain, Anubhav

Publication type:

Article

Data-driven design of novel lightweight refractory high-entropy alloys with superb hardness and corrosion resistance.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01457-6

By:

Gao, Tianchuang;
Gao, Jianbao;
Yang, Shenglan;
Zhang, Lijun

Publication type:

Article