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

Results: 297

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

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

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

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

Machine learning interatomic potential with DFT accuracy for general grain boundaries in α-Fe.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01451-y

By:

Ito, Kazuma;
Yokoi, Tatsuya;
Hyodo, Katsutoshi;
Mori, Hideki

Publication type:

Article

Quantum-inspired genetic algorithm for designing planar multilayer photonic structure.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01438-9

By:

Xu, Zhihao;
Shang, Wenjie;
Kim, Seongmin;
Bobbitt, Alexandria;
Lee, Eungkyu;
Luo, Tengfei

Publication type:

Article

Deep learning generative model for crystal structure prediction.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01443-y

By:

Luo, Xiaoshan;
Wang, Zhenyu;
Gao, Pengyue;
Lv, Jian;
Wang, Yanchao;
Chen, Changfeng;
Ma, Yanming

Publication type:

Article

High-speed and low-power molecular dynamics processing unit (MDPU) with ab initio accuracy.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01422-3

By:

Mo, Pinghui;
Zhang, Yujia;
Zhao, Zhuoying;
Sun, Hanhan;
Li, Junhua;
Guan, Dawei;
Ding, Xi;
Zhang, Xin;
Chen, Bo;
Shi, Mengchao;
Zhang, Duo;
Lu, Denghui;
Wang, Yinan;
Huang, Jianxing;
Liu, Fei;
Li, Xinyu;
Chen, Mohan;
Cheng, Jun;
Liang, Bin;
E, Weinan

Publication type:

Article

An automated computational framework to construct printability maps for additively manufactured metal alloys.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01436-x

By:

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

Publication type:

Article

Opportunities for retrieval and tool augmented large language models in scientific facilities.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01423-2

By:

Prince, Michael H.;
Chan, Henry;
Vriza, Aikaterini;
Zhou, Tao;
Sastry, Varuni K.;
Luo, Yanqi;
Dearing, Matthew T.;
Harder, Ross J.;
Vasudevan, Rama K.;
Cherukara, Mathew J.

Publication type:

Article

Author Correction: Enhanced high harmonic efficiency through phonon-assisted photodoping effect.

Published in:

2024

By:

Zhang, Jin;
Neufeld, Ofer;
Tancogne-Dejean, Nicolas;
Lu, I-Te;
Hübener, Hannes;
De Giovannini, Umberto;
Rubio, Angel

Publication type:

Correction Notice

Enhanced high harmonic efficiency through phonon-assisted photodoping effect.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01399-z

By:

Zhang, Jin;
Neufeld, Ofer;
Tancogne-Dejean, Nicolas;
Lu, I-Te;
Hübener, Hannes;
De Giovannini, Umberto;
Rubio, Angel

Publication type:

Article

Convolutional network learning of self-consistent electron density via grid-projected atomic fingerprints.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01433-0

By:

Lee, Ryong-Gyu;
Kim, Yong-Hoon

Publication type:

Article

Multiscale modeling of metal-hydride interphases—quantification of decoupled chemo-mechanical energies.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01424-1

By:

Alvares, Ebert;
Sellschopp, Kai;
Wang, Bo;
Kang, ShinYoung;
Klassen, Thomas;
Wood, Brandon C.;
Heo, Tae Wook;
Jerabek, Paul;
Pistidda, Claudio

Publication type:

Article

Enhanced spin Hall ratio in two-dimensional semiconductors.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01434-z

By:

Zhou, Jiaqi;
Poncé, Samuel;
Charlier, Jean-Christophe

Publication type:

Article

Active learning accelerated exploration of single-atom local environments in multimetallic systems for oxygen electrocatalysis.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01432-1

By:

Chun, Hoje;
Lunger, Jaclyn R.;
Kang, Jeung Ku;
Gómez-Bombarelli, Rafael;
Han, Byungchan

Publication type:

Article

MD-HIT: Machine learning for material property prediction with dataset redundancy control.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01426-z

By:

Li, Qin;
Fu, Nihang;
Omee, Sadman Sadeed;
Hu, Jianjun

Publication type:

Article

Accurate formation enthalpies of solids using reaction networks.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01404-5

By:

Fromsejer, Rasmus;
Maribo-Mogensen, Bjørn;
Kontogeorgis, Georgios M.;
Liang, Xiaodong

Publication type:

Article

Unsupervised deep denoising for four-dimensional scanning transmission electron microscopy.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01428-x

By:

Sadri, Alireza;
Petersen, Timothy C.;
Terzoudis-Lumsden, Emmanuel W. C.;
Esser, Bryan D.;
Etheridge, Joanne;
Findlay, Scott D.

Publication type:

Article

Phonon-limited mobility for electrons and holes in highly-strained silicon.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01425-0

By:

Roisin, Nicolas;
Brunin, Guillaume;
Rignanese, Gian-Marco;
Flandre, Denis;
Raskin, Jean-Pierre;
Poncé, Samuel

Publication type:

Article

Fast prediction of anharmonic vibrational spectra for complex organic molecules.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01400-9

By:

Miotto, Mattia;
Monacelli, Lorenzo

Publication type:

Article

Simple arithmetic operation in latent space can generate a novel three-dimensional graph metamaterials.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01430-3

By:

Kim, Namjung;
Lee, Dongseok;
Kim, Chanyoung;
Lee, Dosung;
Hong, Youngjoon

Publication type:

Article

Tunable Schottky barriers and magnetoelectric coupling driven by ferroelectric polarization reversal of MnI3/In2Se3 multiferroic heterostructures.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01429-w

By:

Zhang, Tao;
Guo, Hao;
Shen, Jiao;
Liang, Ying;
Fan, Haidong;
Jiang, Wentao;
Wang, Qingyuan;
Tian, Xiaobao

Publication type:

Article

Quantum-accurate machine learning potentials for metal-organic frameworks using temperature driven active learning.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01427-y

By:

Sharma, Abhishek;
Sanvito, Stefano

Publication type:

Article

Light-harvesting properties of photocatalyst supports—no photon left behind.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01409-0

By:

Tountas, Athanasios A.;
Dreher, Anselm;
Zhou, Wenjie;
Mohan, Abhinav;
Kherani, Nazir P.;
Ozin, Geoffrey A.;
Sain, Mohini M.

Publication type:

Article

Publisher Correction: Machine learning-aided first-principles calculations of redox potentials.

Published in:

2024

By:

Jinnouchi, Ryosuke;
Karsai, Ferenc;
Kresse, Georg

Publication type:

Correction Notice

Machine learning assisted screening of two dimensional chalcogenide ferromagnetic materials with Dzyaloshinskii Moriya interaction.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01419-y

By:

Han, Peng;
Zhang, Jingtong;
Shi, Shengbin;
Zhao, Yunhong;
Zhang, Yajun;
Wang, Jie

Publication type:

Article

Ultrafast antiferromagnetic switching of Mn2Au with laser-induced optical torques.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01416-1

By:

Ross, Jackson L.;
Gavriloaea, Paul-Iulian;
Freimuth, Frank;
Adamantopoulos, Theodoros;
Mokrousov, Yuriy;
Evans, Richard F. L.;
Chantrell, Roy;
Otxoa, Rubén M.;
Chubykalo-Fesenko, Oksana

Publication type:

Article

Implementing numerical algorithms to optimize the parameters in Kampmann–Wagner Numerical (KWN) precipitation models.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01415-2

By:

Yu, Taiwu;
Hope, Adam;
Mason, Paul

Publication type:

Article

Setting standards for data driven materials science.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01411-6

By:

Butler, Keith T.;
Choudhary, Kamal;
Csanyi, Gabor;
Ganose, Alex M.;
Kalinin, Sergei V.;
Morgan, Dane

Publication type:

Article

Integrated modeling to control vaporization-induced composition change during additive manufacturing of nickel-based superalloys.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01418-z

By:

Mukherjee, Tuhin;
Shinjo, Junji;
DebRoy, Tarasankar;
Panwisawas, Chinnapat

Publication type:

Article

High-throughput screening of 2D materials identifies p-type monolayer WS2 as potential ultra-high mobility semiconductor.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01417-0

By:

Ha, Viet-Anh;
Giustino, Feliciano

Publication type:

Article

Mapping structure-property relationships in fullerene systems: a computational study from C20 to C60.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01410-7

By:

Liu, Bin;
Jin, Jirui;
Liu, Mingjie

Publication type:

Article

Machine-learned coarse-grained potentials for particles with anisotropic shapes and interactions.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01405-4

By:

Campos-Villalobos, Gerardo;
Subert, Rodolfo;
Giunta, Giuliana;
Dijkstra, Marjolein

Publication type:

Article

Computational screening of sodium solid electrolytes through unsupervised learning.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01392-6

By:

Park, Damdae;
Chung, Wonsuk;
Min, Byoung Koun;
Lee, Ung;
Yu, Seungho;
Kim, Kyeongsu

Publication type:

Article

Data-driven discovery of dynamics from time-resolved coherent scattering.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01365-9

By:

Andrejevic, Nina;
Zhou, Tao;
Zhang, Qingteng;
Narayanan, Suresh;
Cherukara, Mathew J.;
Chan, Maria K. Y.

Publication type:

Article

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

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01413-4

By:

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

Publication type:

Article

Unsupervised machine learning and cepstral analysis with 4D-STEM for characterizing complex microstructures of metallic alloys.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01414-3

By:

Yoo, Timothy;
Hershkovitz, Eitan;
Yang, Yang;
da Cruz Gallo, Flávia;
Manuel, Michele V.;
Kim, Honggyu

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

Quantum embedding method with transformer neural network quantum states for strongly correlated materials.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01406-3

By:

Ma, Huan;
Shang, Honghui;
Yang, Jinlong

Publication type:

Article

Data-driven modeling of dislocation mobility from atomistics using physics-informed machine learning.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01394-4

By:

Tian, Yifeng;
Bagchi, Soumendu;
Myhill, Liam;
Po, Giacomo;
Martinez, Enrique;
Lin, Yen Ting;
Mathew, Nithin;
Perez, Danny

Publication type:

Article

Emergence and transformation of polar skyrmion lattices via flexoelectricity.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01398-0

By:

Ren, Jianhua;
Liu, Linjie;
Sun, Fei;
He, Qian;
Wu, Mengjun;
Chen, Weijin;
Zheng, Yue

Publication type:

Article

Chemical-motif characterization of short-range order with E(3)-equivariant graph neural networks.

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01393-5

By:

Sheriff, Killian;
Cao, Yifan;
Freitas, Rodrigo

Publication type:

Article

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

Published in:

NPJ Computational Materials, 2024, v. 10, n. 1, p. 1, doi. 10.1038/s41524-024-01390-8

By:

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

Publication type:

Article