Works matching IS 20573960 AND DT 2023

Results: 241

An interpretable machine learning strategy for pursuing high piezoelectric coefficients in (K0.5Na0.5)NbO3-based ceramics.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01187-1

By:

Ma, Bowen;
Wu, Xiao;
Zhao, Chunlin;
Lin, Cong;
Gao, Min;
Sa, Baisheng;
Sun, Zhimei

Publication type:

Article

Finite-temperature screw dislocation core structures and dynamics in α-titanium.

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NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01181-7

By:

Liu, Anwen;
Wen, Tongqi;
Han, Jian;
Srolovitz, David J.

Publication type:

Article

Finite-temperature screw dislocation core structures and dynamics in α-titanium.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01181-7

By:

Liu, Anwen;
Wen, Tongqi;
Han, Jian;
Srolovitz, David J.

Publication type:

Article

Machine learning for automated experimentation in scanning transmission electron microscopy.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01142-0

By:

Kalinin, Sergei V.;
Mukherjee, Debangshu;
Roccapriore, Kevin;
Blaiszik, Benjamin J.;
Ghosh, Ayana;
Ziatdinov, Maxim A.;
Al-Najjar, Anees;
Doty, Christina;
Akers, Sarah;
Rao, Nageswara S.;
Agar, Joshua C.;
Spurgeon, Steven R.

Publication type:

Article

The innate interfacial elastic strain field of a transformable B2 precipitate embedded in an amorphous matrix.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01182-6

By:

Fu, Xiaoling;
Lin, Yujun;
Zhu, Mixun;
Wang, Kai;
Wu, Jiaqing;
Tong, Xing;
Song, Wenli;
Tan, Ming Jen;
Yang, Yuanzheng;
Shen, Jun;
Wang, Gang;
Shek, Chan Hung;
Ritchie, Robert O.

Publication type:

Article

Single-model uncertainty quantification in neural network potentials does not consistently outperform model ensembles.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01180-8

By:

Tan, Aik Rui;
Urata, Shingo;
Goldman, Samuel;
Dietschreit, Johannes C. B.;
Gómez-Bombarelli, Rafael

Publication type:

Article

Exploitable magnetic anisotropy and half-metallicity controls in multiferroic van der Waals heterostructure.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01178-2

By:

Wang, Yaping;
Xu, Xinguang;
Ji, Weixiao;
Li, Shengshi;
Li, Yanlu;
Zhao, Xian

Publication type:

Article

Many-body potential for simulating the self-assembly of polymer-grafted nanoparticles in a polymer matrix.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01166-6

By:

Zhou, Yilong;
Bore, Sigbjørn Løland;
Tao, Andrea R.;
Paesani, Francesco;
Arya, Gaurav

Publication type:

Article

A physics informed bayesian optimization approach for material design: application to NiTi shape memory alloys.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01173-7

By:

Khatamsaz, Danial;
Neuberger, Raymond;
Roy, Arunabha M.;
Zadeh, Sina Hossein;
Otis, Richard;
Arróyave, Raymundo

Publication type:

Article

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

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01171-9

By:

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

Publication type:

Article

Dual activation and C-C coupling on single atom catalyst for CO2 photoreduction.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01177-3

By:

Sun, Fu-li;
Lin, Cun-biao;
Zhang, Wei;
Chen, Qing;
Chen, Wen-xian;
Li, Xiao-nian;
Zhuang, Gui-lin

Publication type:

Article

Mechanical-electrical-chemical coupling study on the stabilization of a hafnia-based ferroelectric phase.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01176-4

By:

Bai, Fenyun;
Liao, Jiajia;
Yang, Jiangheng;
Jiang, Yanping;
Tang, Xingui;
Liu, Qiuxiang;
Tang, Zhenhua;
Zhou, Yichun

Publication type:

Article

Tunable ferroelectricity in oxygen-deficient perovskites with Grenier structure.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01175-5

By:

Shin, Yongjin;
Galli, Giulia

Publication type:

Article

Atomistic fracture in bcc iron revealed by active learning of Gaussian approximation potential.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01174-6

By:

Zhang, Lei;
Csányi, Gábor;
van der Giessen, Erik;
Maresca, Francesco

Publication type:

Article

Towards understanding structure–property relations in materials with interpretable deep learning.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01163-9

By:

Vu, Tien-Sinh;
Ha, Minh-Quyet;
Nguyen, Duong-Nguyen;
Nguyen, Viet-Cuong;
Abe, Yukihiro;
Tran, Truyen;
Tran, Huan;
Kino, Hiori;
Miyake, Takashi;
Tsuda, Koji;
Dam, Hieu-Chi

Publication type:

Article

Coherent and semicoherent α/β interfaces in titanium: structure, thermodynamics, migration.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01170-w

By:

Wang, Siqi;
Wen, Tongqi;
Han, Jian;
Srolovitz, David J.

Publication type:

Article

Automated classification of big X-ray diffraction data using deep learning models.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01164-8

By:

Salgado, Jerardo E.;
Lerman, Samuel;
Du, Zhaotong;
Xu, Chenliang;
Abdolrahim, Niaz

Publication type:

Article

Full-scale ab initio simulations of laser-driven atomistic dynamics.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01168-4

By:

Zeng, Qiyu;
Chen, Bo;
Zhang, Shen;
Kang, Dongdong;
Wang, Han;
Yu, Xiaoxiang;
Dai, Jiayu

Publication type:

Article

Physics-informed neural networks for solving time-dependent mode-resolved phonon Boltzmann transport equation.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01165-7

By:

Zhou, Jiahang;
Li, Ruiyang;
Luo, Tengfei

Publication type:

Article

Structure and properties of graphullerene: a semiconducting two-dimensional C60 crystal.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01167-5

By:

Argaman, Uri;
Makov, Guy

Publication type:

Article

Author Correction: A machine learning enabled hybrid optimization framework for efficient coarse-graining of a model polymer.

Published in:

2023

By:

Shireen, Zakiya;
Weeratunge, Hansani;
Menzel, Adrian;
Phillips, Andrew W.;
Larson, Ronald G.;
Smith-Miles, Kate;
Hajizadeh, Elnaz

Publication type:

Correction Notice

Exciton fine structure in twisted transition metal dichalcogenide heterostructures.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01145-x

By:

Kundu, Sudipta;
Amit, Tomer;
Krishnamurthy, H. R.;
Jain, Manish;
Refaely-Abramson, Sivan

Publication type:

Article

Topological superconductor candidates PdBi2Te4 and PdBi2Te5 from a generic ab initio strategy.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01144-y

By:

Luo, Aiyun;
Li, Ying;
Qin, Yi;
Hu, Jingnan;
Wang, Xiaoxu;
Zou, Jinyu;
Lian, Biao;
Xu, Gang

Publication type:

Article

Parametric simulation of electron backscatter diffraction patterns through generative models.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01143-z

By:

Ding, Zihao;
De Graef, Marc

Publication type:

Article

The best thermoelectrics revisited in the quantum limit.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01141-1

By:

Ding, Sifan;
Chen, Xiaobin;
Xu, Yong;
Duan, Wenhui

Publication type:

Article

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

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01140-2

By:

Rivano, Norma;
Marzari, Nicola;
Sohier, Thibault

Publication type:

Article

Realizing unipolar and bipolar intrinsic skyrmions in MXenes from high-fidelity first-principles calculations.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01129-x

By:

Kabiraj, Arnab;
Mahapatra, Santanu

Publication type:

Article

A Continuous Action Space Tree search for INverse desiGn (CASTING) framework for materials discovery.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01128-y

By:

Banik, Suvo;
Loefller, Troy;
Manna, Sukriti;
Chan, Henry;
Srinivasan, Srilok;
Darancet, Pierre;
Hexemer, Alexander;
Sankaranarayanan, Subramanian K. R. S.

Publication type:

Article

Circumventing the phonon bottleneck by multiphonon-mediated hot exciton cooling at the nanoscale.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01102-8

By:

Jasrasaria, Dipti;
Rabani, Eran

Publication type:

Article

Machine learning force fields for molecular liquids: Ethylene Carbonate/Ethyl Methyl Carbonate binary solvent.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01100-w

By:

Magdău, Ioan-Bogdan;
Arismendi-Arrieta, Daniel J.;
Smith, Holly E.;
Grey, Clare P.;
Hermansson, Kersti;
Csányi, Gábor

Publication type:

Article

Ultra-fast interpretable machine-learning potentials.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01092-7

By:

Xie, Stephen R.;
Rupp, Matthias;
Hennig, Richard G.

Publication type:

Article

The γ/γ′ microstructure in CoNiAlCr-based superalloys using triple-objective optimization.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01090-9

By:

Liu, Pei;
Huang, Haiyou;
Wen, Cheng;
Lookman, Turab;
Su, Yanjing

Publication type:

Article

Enhancing the Faradaic efficiency of solid oxide electrolysis cells: progress and perspective.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01044-1

By:

Gaikwad, Prashik S.;
Mondal, Kunal;
Shin, Yun Kyung;
van Duin, Adri C. T.;
Pawar, Gorakh

Publication type:

Article

Development of a radical polymerization algorithm for molecular dynamics simulations of antifreezing hydrogels with double-network structures.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01161-x

By:

Liu, Yonglan;
Zhang, Dong;
Tang, Yijing;
Gong, Xiong;
Zheng, Jie

Publication type:

Article

A machine learning enabled hybrid optimization framework for efficient coarse-graining of a model polymer.

Published in:

NPJ Computational Materials, 2023, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00914-4

By:

Shireen, Zakiya;
Weeratunge, Hansani;
Menzel, Adrian;
Phillips, Andrew W.;
Larson, Ronald G.;
Smith-Miles, Kate;
Hajizadeh, Elnaz

Publication type:

Article

Publisher Correction: Crystal structure prediction at finite temperatures.

Published in:

2023

By:

Kruglov, Ivan A.;
Yanilkin, Alexey V.;
Propad, Yana;
Mazitov, Arslan B.;
Rachitskii, Pavel;
Oganov, Artem R.

Publication type:

Correction Notice

Projectability disentanglement for accurate and automated electronic-structure Hamiltonians.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01146-w

By:

Qiao, Junfeng;
Pizzi, Giovanni;
Marzari, Nicola

Publication type:

Article

Automated mixing of maximally localized Wannier functions into target manifolds.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01147-9

By:

Qiao, Junfeng;
Pizzi, Giovanni;
Marzari, Nicola

Publication type:

Article

Trajectory sampling and finite-size effects in first-principles stopping power calculations.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01157-7

By:

Kononov, Alina;
Hentschel, Thomas W.;
Hansen, Stephanie B.;
Baczewski, Andrew D.

Publication type:

Article

Prediction of Van Hove singularity systems in ternary borides.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01156-8

By:

Sun, Yang;
Zhang, Zhen;
Porter, Andrew P.;
Kovnir, Kirill;
Ho, Kai-Ming;
Antropov, Vladimir

Publication type:

Article

Rational design of large anomalous Nernst effect in Dirac semimetals.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01159-5

By:

Wang, Panshuo;
Hu, Zongxiang;
Wu, Xiaosong;
Liu, Qihang

Publication type:

Article

Controlling the magnetic state of the proximate quantum spin liquid α-RuCl3 with an optical cavity.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01158-6

By:

Viñas Boström, Emil;
Sriram, Adithya;
Claassen, Martin;
Rubio, Angel

Publication type:

Article

Efficient screening framework for organic solar cells with deep learning and ensemble learning.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01155-9

By:

Wang, Hongshuai;
Feng, Jie;
Dong, Zhihao;
Jin, Lujie;
Li, Miaomiao;
Yuan, Jianyu;
Li, Youyong

Publication type:

Article

Divide and conquer: Machine learning accelerated design of lead-free solder alloys with high strength and high ductility.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01150-0

By:

Wei, Qinghua;
Cao, Bin;
Yuan, Hao;
Chen, Youyang;
You, Kangdong;
Yu, Shuting;
Yang, Tixin;
Dong, Ziqiang;
Zhang, Tong-Yi

Publication type:

Article

Parametric simulation of electron backscatter diffraction patterns through generative models.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01143-z

By:

Ding, Zihao;
De Graef, Marc

Publication type:

Article

Symmetry-driven half-integer conductance quantization in Cobalt–fulvalene sandwich nanowire.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01151-z

By:

Jiang, Zhuoling;
Yam, Kah-Meng;
Ang, Yee Sin;
Guo, Na;
Zhang, Yongjie;
Wang, Hao;
Zhang, Chun

Publication type:

Article

Crystal structure prediction at finite temperatures.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01120-6

By:

Kruglov, Ivan A.;
Yanilkin, Alexey V.;
Propad, Yana;
Mazitov, Arslan B.;
Rachitskii, Pavel;
Oganov, Artem R.

Publication type:

Article

Lanthanide molecular nanomagnets as probabilistic bits.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01149-7

By:

Gutiérrez-Finol, Gerliz M.;
Giménez-Santamarina, Silvia;
Hu, Ziqi;
Rosaleny, Lorena E.;
Cardona-Serra, Salvador;
Gaita-Ariño, Alejandro

Publication type:

Article

A machine learning method to quantitatively predict alpha phase morphology in additively manufactured Ti-6Al-4V.

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01152-y

By:

Cao, Zhuohan;
Liu, Qian;
Liu, Qianchu;
Yu, Xiaobo;
Kruzic, Jamie J.;
Li, Xiaopeng

Publication type:

Article

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

Published in:

NPJ Computational Materials, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41524-023-01140-2

By:

Rivano, Norma;
Marzari, Nicola;
Sohier, Thibault

Publication type:

Article