Works matching IS 20573960 AND DT 2022 AND VI 8

Results: 268

Materials structure–property factorization for identification of synergistic phase interactions in complex solar fuels photoanodes.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00747-1

By:

Guevarra, Dan;
Zhou, Lan;
Richter, Matthias H.;
Shinde, Aniketa;
Chen, Di;
Gomes, Carla P.;
Gregoire, John M.

Publication type:

Article

Recent advances and applications of deep learning methods in materials science.

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NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00734-6

By:

Choudhary, Kamal;
DeCost, Brian;
Chen, Chi;
Jain, Anubhav;
Tavazza, Francesca;
Cohn, Ryan;
Park, Cheol Woo;
Choudhary, Alok;
Agrawal, Ankit;
Billinge, Simon J. L.;
Holm, Elizabeth;
Ong, Shyue Ping;
Wolverton, Chris

Publication type:

Article

Atomic coordination dictates vibrational characteristics and thermal conductivity in amorphous carbon.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00741-7

By:

Giri, Ashutosh;
Dionne, Connor J.;
Hopkins, Patrick E.

Publication type:

Article

Quantum point defects in 2D materials - the QPOD database.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00730-w

By:

Bertoldo, Fabian;
Ali, Sajid;
Manti, Simone;
Thygesen, Kristian S.

Publication type:

Article

Integration of resonant band with asymmetry in ferroelectric tunnel junctions.

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NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00743-5

By:

Su, Jing;
Li, Jing;
Zheng, Xingwen;
Xie, Shijie;
Liu, Xiaohui

Publication type:

Article

Heterogeneous relational message passing networks for molecular dynamics simulations.

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NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00739-1

By:

Wang, Zun;
Wang, Chong;
Zhao, Sibo;
Xu, Yong;
Hao, Shaogang;
Hsieh, Chang Yu;
Gu, Bing-Lin;
Duan, Wenhui

Publication type:

Article

The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00710-0

By:

Protik, Nakib H.;
Li, Chunhua;
Pruneda, Miguel;
Broido, David;
Ordejón, Pablo

Publication type:

Article

Author Correction: The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations.

Published in:

2022

By:

Protik, Nakib H.;
Li, Chunhua;
Pruneda, Miguel;
Broido, David;
Ordejón, Pablo

Publication type:

Correction Notice

Multiferroicity and giant in-plane negative Poisson's ratio in wurtzite monolayers.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00740-8

By:

Ma, Zhuang;
Huang, Pu;
Li, Jin;
Zhang, Peng;
Zheng, Jiaxin;
Xiong, Wen;
Wang, Fei;
Zhang, Xiuwen

Publication type:

Article

The ferroelectric field-effect transistor with negative capacitance.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00738-2

By:

Luk'yanchuk, I.;
Razumnaya, A.;
Sené, A.;
Tikhonov, Y.;
Vinokur, V. M.

Publication type:

Article

Coarse-grained molecular dynamics integrated with convolutional neural network for comparing shapes of temperature sensitive bottlebrushes.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00725-7

By:

Joshi, Soumil Y.;
Singh, Samrendra;
Deshmukh, Sanket A.

Publication type:

Article

Gate- versus defect-induced voltage drop and negative differential resistance in vertical graphene heterostructures.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00731-9

By:

Kim, Tae Hyung;
Lee, Juho;
Lee, Ryong-Gyu;
Kim, Yong-Hoon

Publication type:

Article

Scale-invariant machine-learning model accelerates the discovery of quaternary chalcogenides with ultralow lattice thermal conductivity.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00732-8

By:

Pal, Koushik;
Park, Cheol Woo;
Xia, Yi;
Shen, Jiahong;
Wolverton, Chris

Publication type:

Article

Van der Waals force-induced intralayer ferroelectric-to-antiferroelectric transition via interlayer sliding in bilayer group-IV monochalcogenides.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00724-8

By:

Xu, Bo;
Deng, Junkai;
Ding, Xiangdong;
Sun, Jun;
Liu, Jefferson Zhe

Publication type:

Article

Self-supervised optimization of random material microstructures in the small-data regime.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00718-6

By:

Rixner, Maximilian;
Koutsourelakis, Phaedon-Stelios

Publication type:

Article

Distributed representations of atoms and materials for machine learning.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00729-3

By:

Antunes, Luis M.;
Grau-Crespo, Ricardo;
Butler, Keith T.

Publication type:

Article

Sticky-MARTINI as a reactive coarse-grained model for molecular dynamics simulations of silica polymerization.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00722-w

By:

Carvalho, André P.;
Santos, Sérgio M.;
Pérez-Sánchez, Germán;
Gouveia, José D.;
Gomes, José R. B.;
Jorge, Miguel

Publication type:

Article

CrysXPP: An explainable property predictor for crystalline materials.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00716-8

By:

Das, Kishalay;
Samanta, Bidisha;
Goyal, Pawan;
Lee, Seung-Cheol;
Bhattacharjee, Satadeep;
Ganguly, Niloy

Publication type:

Article

Conversion of twisted light to twisted excitons using carbon nanotubes.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00726-6

By:

Zang, Xiaoning;
Singh, Nirpendra;
Lusk, Mark T.;
Schwingenschlögl, Udo

Publication type:

Article

Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00721-x

By:

Langer, Marcel F.;
Goeßmann, Alex;
Rupp, Matthias

Publication type:

Article

Screening transition metal-based polar pentagonal monolayers with large piezoelectricity and shift current.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00728-4

By:

Guo, Yaguang;
Zhou, Jian;
Xie, Huanhuan;
Chen, Yanyan;
Wang, Qian

Publication type:

Article

Data-driven Bayesian model-based prediction of fatigue crack nucleation in Ni-based superalloys.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00727-5

By:

Pinz, Maxwell;
Weber, George;
Stinville, Jean Charles;
Pollock, Tresa;
Ghosh, Somnath

Publication type:

Article

Multiscale modeling of ultrafast melting phenomena.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00720-y

By:

Calogero, Gaetano;
Raciti, Domenica;
Acosta-Alba, Pablo;
Cristiano, Fuccio;
Deretzis, Ioannis;
Fisicaro, Giuseppe;
Huet, Karim;
Kerdilès, Sébastien;
Sciuto, Alberto;
La Magna, Antonino

Publication type:

Article

Efficient and universal characterization of atomic structures through a topological graph order parameter.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00717-7

By:

Chapman, James;
Goldman, Nir;
Wood, Brandon C.

Publication type:

Article

A graph based approach to model charge transport in semiconducting polymers.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00714-w

By:

Noruzi, Ramin;
Lim, Eunhee;
Pokuri, Balaji Sesha Sarath;
Chabinyc, Michael L.;
Ganapathysubramanian, Baskar

Publication type:

Article

Full-spin-wave-scaled stochastic micromagnetism for mesh-independent simulations of ferromagnetic resonance and reversal.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00719-5

By:

Oezelt, Harald;
Qu, Luman;
Kovacs, Alexander;
Fischbacher, Johann;
Gusenbauer, Markus;
Beigelbeck, Roman;
Praetorius, Dirk;
Yano, Masao;
Shoji, Tetsuya;
Kato, Akira;
Chantrell, Roy;
Winklhofer, Michael;
Zimanyi, Gergely T.;
Schrefl, Thomas

Publication type:

Article

Unsupervised machine learning for discovery of promising half-Heusler thermoelectric materials.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00723-9

By:

Jia, Xue;
Deng, Yanshuai;
Bao, Xin;
Yao, Honghao;
Li, Shan;
Li, Zhou;
Chen, Chen;
Wang, Xinyu;
Mao, Jun;
Cao, Feng;
Sui, Jiehe;
Wu, Junwei;
Wang, Cuiping;
Zhang, Qian;
Liu, Xingjun

Publication type:

Article

A review of the recent progress in battery informatics.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00713-x

By:

Ling, Chen

Publication type:

Article

Enhanced valley splitting of WSe2 in twisted van der Waals WSe2/CrI3 heterostructures.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00715-9

By:

Ge, Mei;
Wang, Han;
Wu, Jizheng;
Si, Chen;
Zhang, Junfeng;
Zhang, Shengbai

Publication type:

Article

Sensitivity of the electronic and magnetic structures of cuprate superconductors to density functional approximations.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00711-z

By:

Pokharel, Kanun;
Lane, Christopher;
Furness, James W.;
Zhang, Ruiqi;
Ning, Jinliang;
Barbiellini, Bernardo;
Markiewicz, Robert S.;
Zhang, Yubo;
Bansil, Arun;
Sun, Jianwei

Publication type:

Article

Artificial neural network approach for multiphase segmentation of battery electrode nano-CT images.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00709-7

By:

Su, Zeliang;
Decencière, Etienne;
Nguyen, Tuan-Tu;
El-Amiry, Kaoutar;
De Andrade, Vincent;
Franco, Alejandro A.;
Demortière, Arnaud

Publication type:

Article

Physics-informed deep learning for solving phonon Boltzmann transport equation with large temperature non-equilibrium.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00712-y

By:

Li, Ruiyang;
Wang, Jian-Xun;
Lee, Eungkyu;
Luo, Tengfei

Publication type:

Article

The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00710-0

By:

Protik, Nakib H.;
Li, Chunhua;
Pruneda, Miguel;
Broido, David;
Ordejón, Pablo

Publication type:

Article

Addressing materials' microstructure diversity using transfer learning.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00703-z

By:

Goetz, Aurèle;
Durmaz, Ali Riza;
Müller, Martin;
Thomas, Akhil;
Britz, Dominik;
Kerfriden, Pierre;
Eberl, Chris

Publication type:

Article

Fragile topological band in the checkerboard antiferromagnetic monolayer FeSe.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00707-9

By:

Luo, Aiyun;
Song, Zhida;
Xu, Gang

Publication type:

Article

Phase classification of multi-principal element alloys via interpretable machine learning.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00704-y

By:

Lee, Kyungtae;
Ayyasamy, Mukil V.;
Delsa, Paige;
Hartnett, Timothy Q.;
Balachandran, Prasanna V.

Publication type:

Article

Supercurrent decay in ballistic magnetic Josephson junctions.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-021-00694-3

By:

Ness, Hervé;
Sadovskyy, Ivan A.;
Antipov, Andrey E.;
van Schilfgaarde, Mark;
Lutchyn, Roman M.

Publication type:

Article

Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-021-00693-4

By:

Pegolo, Paolo;
Baroni, Stefano;
Grasselli, Federico

Publication type:

Article

Intriguing magnetoelectric effect in two-dimensional ferromagnetic/perovskite oxide ferroelectric heterostructure.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00706-w

By:

Li, Ping;
Zhou, Xue-Song;
Guo, Zhi-Xin

Publication type:

Article

Polycrystalline morphology and mechanical strength of nanotube fibers.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00705-x

By:

Gupta, Nitant;
Penev, Evgeni S.;
Yakobson, Boris I.

Publication type:

Article

Supramolecular gating of guest release from cucurbit[7]uril using de novo design.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00702-0

By:

Lambert, Hugues;
Castillo Bonillo, Alvaro;
Zhu, Qiang;
Zhang, Yong-Wei;
Lee, Tung-Chun

Publication type:

Article

Phase-field framework with constraints and its applications to ductile fracture in polycrystals and fatigue.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00700-2

By:

Xue, Fei;
Cheng, Tian-Le;
Lei, Yinkai;
Wen, You-Hai

Publication type:

Article

Mechanism of keyhole pore formation in metal additive manufacturing.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00699-6

By:

Wang, Lu;
Zhang, Yanming;
Chia, Hou Yi;
Yan, Wentao

Publication type:

Article

Predicting elastic properties of hard-coating alloys using ab-initio and machine learning methods.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00698-7

By:

Levämäki, H.;
Tasnádi, F.;
Sangiovanni, D. G.;
Johnson, L. J. S.;
Armiento, R.;
Abrikosov, I. A.

Publication type:

Article

Stochastic many-body calculations of moiré states in twisted bilayer graphene at high pressures.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00697-8

By:

Romanova, Mariya;
Vlček, Vojtěch

Publication type:

Article

Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00696-9

By:

Novikov, Ivan;
Grabowski, Blazej;
Körmann, Fritz;
Shapeev, Alexander

Publication type:

Article

Author Correction: Valley-filling instability and critical magnetic field for interaction-enhanced Zeeman response in doped WSe2 monolayers.

Published in:

2022

By:

Xuan, Fengyuan;
Quek, Su Ying

Publication type:

Correction Notice

Machine learning of superconducting critical temperature from Eliashberg theory.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-021-00666-7

By:

Xie, S. R.;
Quan, Y.;
Hire, A. C.;
Deng, B.;
DeStefano, J. M.;
Salinas, I.;
Shah, U. S.;
Fanfarillo, L.;
Lim, J.;
Kim, J.;
Stewart, G. R.;
Hamlin, J. J.;
Hirschfeld, P. J.;
Hennig, R. G.

Publication type:

Article

Unexpected thermal conductivity enhancement in aperiodic superlattices discovered using active machine learning.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-022-00701-1

By:

Roy Chowdhury, Prabudhya;
Ruan, Xiulin

Publication type:

Article

Imaging atomic-scale chemistry from fused multi-modal electron microscopy.

Published in:

NPJ Computational Materials, 2022, v. 8, n. 1, p. 1, doi. 10.1038/s41524-021-00692-5

By:

Schwartz, Jonathan;
Di, Zichao Wendy;
Jiang, Yi;
Fielitz, Alyssa J.;
Ha, Don-Hyung;
Perera, Sanjaya D.;
El Baggari, Ismail;
Robinson, Richard D.;
Fessler, Jeffrey A.;
Ophus, Colin;
Rozeveld, Steve;
Hovden, Robert

Publication type:

Article