Works matching IS 20573960 AND DT 2021 AND VI 7 AND IP 1

Results: 218

Microstructural impacts on ionic conductivity of oxide solid electrolytes from a combined atomistic-mesoscale approach.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00681-8

By:

Heo, Tae Wook;
Grieder, Andrew;
Wang, Bo;
Wood, Marissa;
Hsu, Tim;
Akhade, Sneha A.;
Wan, Liwen F.;
Chen, Long-Qing;
Adelstein, Nicole;
Wood, Brandon C.

Publication type:

Article

Dipolar spin relaxation of divacancy qubits in silicon carbide.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00673-8

By:

Bulancea-Lindvall, Oscar;
Son, Nguyen T.;
Abrikosov, Igor A.;
Ivády, Viktor

Publication type:

Article

Transition metal on topological chiral semimetal PdGa with tailored hydrogen adsorption and reduction.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00684-5

By:

Yang, Qun;
Li, Guowei;
Zhang, Yudi;
Liu, Jian;
Rao, Jiancun;
Heine, Thomas;
Felser, Claudia;
Sun, Yan

Publication type:

Article

p-Block elements for catalysis.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00680-9

By:

Zhou, Zhen

Publication type:

Article

Elasticity-based-exfoliability measure for high-throughput computational exfoliation of two-dimensional materials.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00677-4

By:

Jia, Xiangzheng;
Shao, Qian;
Xu, Yongchun;
Li, Ruishan;
Huang, Kai;
Guo, Yongzhe;
Qu, Cangyu;
Gao, Enlai

Publication type:

Article

Importance of charge self-consistency in first-principles description of strongly correlated systems.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00676-5

By:

Acharya, Swagata;
Pashov, Dimitar;
Rudenko, Alexander N.;
Rösner, Malte;
van Schilfgaarde, Mark;
Katsnelson, Mikhail I.

Publication type:

Article

Common microscopic origin of the phase transitions in Ta2NiS5 and the excitonic insulator candidate Ta2NiSe5.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00675-6

By:

Windgätter, Lukas;
Rösner, Malte;
Mazza, Giacomo;
Hübener, Hannes;
Georges, Antoine;
Millis, Andrew J.;
Latini, Simone;
Rubio, Angel

Publication type:

Article

Specialising neural network potentials for accurate properties and application to the mechanical response of titanium.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00661-y

By:

Wen, Tongqi;
Wang, Rui;
Zhu, Lingyu;
Zhang, Linfeng;
Wang, Han;
Srolovitz, David J.;
Wu, Zhaoxuan

Publication type:

Article

Author Correction: Inverse design of two-dimensional materials with invertible neural networks.

Published in:

2021

By:

Fung, Victor;
Zhang, Jiaxin;
Hu, Guoxiang;
Ganesh, P.;
Sumpter, Bobby G.

Publication type:

Correction Notice

Linear-superelastic Ti-Nb nanocomposite alloys with ultralow modulus via high-throughput phase-field design and machine learning.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00674-7

By:

Zhu, Yuquan;
Xu, Tao;
Wei, Qinghua;
Mai, Jiawei;
Yang, Hongxin;
Zhang, Huiran;
Shimada, Takahiro;
Kitamura, Takayuki;
Zhang, Tong-Yi

Publication type:

Article

Reversal of the magnetoelectric effect at a ferromagnetic metal/ferroelectric interface induced by metal oxidation.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00679-2

By:

Chen, Zhaojin;
Yang, Qiong;
Tao, Lingling;
Tsymbal, Evgeny Y.

Publication type:

Article

Glide symmetry protected higher-order topological insulators from semimetals with butterfly-like nodal lines.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00672-9

By:

Zhou, Xiaoting;
Hsu, Chuang-Han;
Huang, Cheng-Yi;
Iraola, Mikel;
Mañes, Juan L.;
Vergniory, Maia G.;
Lin, Hsin;
Kioussis, Nicholas

Publication type:

Article

Understanding X-ray absorption spectra by means of descriptors and machine learning algorithms.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00664-9

By:

Guda, A. A.;
Guda, S. A.;
Martini, A.;
Kravtsova, A. N.;
Algasov, A.;
Bugaev, A.;
Kubrin, S. P.;
Guda, L. V.;
Šot, P.;
van Bokhoven, J. A.;
Copéret, C.;
Soldatov, A. V.

Publication type:

Article

Generalized stacking fault energy surface mismatch and dislocation transformation.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00660-z

By:

Feng, Longsheng;
Mills, Michael J.;
Wang, Yunzhi

Publication type:

Article

Inverse design of two-dimensional materials with invertible neural networks.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00670-x

By:

Fung, Victor;
Zhang, Jiaxin;
Hu, Guoxiang;
Ganesh, P.;
Sumpter, Bobby G.

Publication type:

Article

Chemical hardness-driven interpretable machine learning approach for rapid search of photocatalysts.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00669-4

By:

Kumar, Ritesh;
Singh, Abhishek K.

Publication type:

Article

COPEX: co-evolutionary crystal structure prediction algorithm for complex systems.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00668-5

By:

Liu, Xiangyang;
Niu, Haiyang;
Oganov, Artem R.

Publication type:

Article

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

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00665-8

By:

Xuan, Fengyuan;
Quek, Su Ying

Publication type:

Article

On the possibility that PbZrO3 not be antiferroelectric.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00671-w

By:

Aramberri, Hugo;
Cazorla, Claudio;
Stengel, Massimiliano;
Íñiguez, Jorge

Publication type:

Article

Degenerate topological line surface phonons in quasi-1D double helix crystal SnIP.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00667-6

By:

Peng, Bo;
Murakami, Shuichi;
Monserrat, Bartomeu;
Zhang, Tiantian

Publication type:

Article

Bayesian optimization with adaptive surrogate models for automated experimental design.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00662-x

By:

Lei, Bowen;
Kirk, Tanner Quinn;
Bhattacharya, Anirban;
Pati, Debdeep;
Qian, Xiaoning;
Arroyave, Raymundo;
Mallick, Bani K.

Publication type:

Article

Predicting the inhibition efficiencies of magnesium dissolution modulators using sparse machine learning models.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00658-7

By:

Schiessler, Elisabeth J.;
Würger, Tim;
Lamaka, Sviatlana V.;
Meißner, Robert H.;
Cyron, Christian J.;
Zheludkevich, Mikhail L.;
Feiler, Christian;
Aydin, Roland C.

Publication type:

Article

Unraveling energy and charge transfer in type-II van der Waals heterostructures.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00663-w

By:

Liu, Junyi;
Li, Zi;
Zhang, Xu;
Lu, Gang

Publication type:

Article

A machine vision tool for facilitating the optimization of large-area perovskite photovoltaics.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00657-8

By:

Taherimakhsousi, Nina;
Fievez, Mathilde;
MacLeod, Benjamin P.;
Booker, Edward P.;
Fayard, Emmanuelle;
Matheron, Muriel;
Manceau, Matthieu;
Cros, Stéphane;
Berson, Solenn;
Berlinguette, Curtis P.

Publication type:

Article

Author Correction: Different types of spin currents in the comprehensive materials database of nonmagnetic spin Hall effect.

Published in:

2021

By:

Zhang, Yang;
Xu, Qiunan;
Koepernik, Klaus;
Rezaev, Roman;
Janson, Oleg;
Železný, Jakub;
Jungwirth, Tomáš;
Felser, Claudia;
van den Brink, Jeroen;
Sun, Yan

Publication type:

Correction Notice

Excitonic effects in absorption spectra of carbon dioxide reduction photocatalysts.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00640-3

By:

Biswas, Tathagata;
Singh, Arunima K.

Publication type:

Article

Benchmarking the performance of Bayesian optimization across multiple experimental materials science domains.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00656-9

By:

Liang, Qiaohao;
Gongora, Aldair E.;
Ren, Zekun;
Tiihonen, Armi;
Liu, Zhe;
Sun, Shijing;
Deneault, James R.;
Bash, Daniil;
Mekki-Berrada, Flore;
Khan, Saif A.;
Hippalgaonkar, Kedar;
Maruyama, Benji;
Brown, Keith A.;
Fisher III, John;
Buonassisi, Tonio

Publication type:

Article

Rapid and flexible segmentation of electron microscopy data using few-shot machine learning.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00652-z

By:

Akers, Sarah;
Kautz, Elizabeth;
Trevino-Gavito, Andrea;
Olszta, Matthew;
Matthews, Bethany E.;
Wang, Le;
Du, Yingge;
Spurgeon, Steven R.

Publication type:

Article

Low-dimensional non-metal catalysts: principles for regulating p-orbital-dominated reactivity.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00654-x

By:

Zhou, Si;
Pei, Wei;
Zhao, Yanyan;
Yang, Xiaowei;
Liu, Nanshu;
Zhao, Jijun

Publication type:

Article

Atomistic Line Graph Neural Network for improved materials property predictions.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00650-1

By:

Choudhary, Kamal;
DeCost, Brian

Publication type:

Article

Towards prediction of ordered phases in rechargeable battery chemistry via group–subgroup transformation.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00653-y

By:

Ran, Yunbing;
Zou, Zheyi;
Liu, Bo;
Wang, Da;
Pu, Bowei;
Mi, Penghui;
Shi, Wei;
Li, Yajie;
He, Bing;
Lu, Ziheng;
Lu, Xia;
Li, Baihai;
Shi, Siqi

Publication type:

Article

A scheme for simulating multi-level phase change photonics materials.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00655-w

By:

Wang, Yunzheng;
Ning, Jing;
Lu, Li;
Bosman, Michel;
Simpson, Robert E.

Publication type:

Article

Exploring DFT+U parameter space with a Bayesian calibration assisted by Markov chain Monte Carlo sampling.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00651-0

By:

Tavadze, Pedram;
Boucher, Reese;
Avendaño-Franco, Guillermo;
Kocan, Keenan X.;
Singh, Sobhit;
Dovale-Farelo, Viviana;
Ibarra-Hernández, Wilfredo;
Johnson, Matthew B.;
Mebane, David S.;
Romero, Aldo H.

Publication type:

Article

Deep Bayesian local crystallography.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00621-6

By:

Kalinin, Sergei V.;
Oxley, Mark P.;
Valleti, Mani;
Zhang, Junjie;
Hermann, Raphael P.;
Zheng, Hong;
Zhang, Wenrui;
Eres, Gyula;
Vasudevan, Rama K.;
Ziatdinov, Maxim

Publication type:

Article

Defect detection in atomic-resolution images via unsupervised learning with translational invariance.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00642-1

By:

Guo, Yueming;
Kalinin, Sergei V.;
Cai, Hui;
Xiao, Kai;
Krylyuk, Sergiy;
Davydov, Albert V.;
Guo, Qianying;
Lupini, Andrew R.

Publication type:

Article

Electron–plasmon and electron–magnon scattering in ferromagnets from first principles by combining GW and GT self-energies.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00649-8

By:

Nabok, Dmitrii;
Blügel, Stefan;
Friedrich, Christoph

Publication type:

Article

Glass transition temperature prediction of disordered molecular solids.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00647-w

By:

Lin, Kun-Han;
Paterson, Leanne;
May, Falk;
Andrienko, Denis

Publication type:

Article

Prediction of thermoelectric performance for layered IV-V-VI semiconductors by high-throughput ab initio calculations and machine learning.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00645-y

By:

Gan, Yu;
Wang, Guanjie;
Zhou, Jian;
Sun, Zhimei

Publication type:

Article

Tunable vertical ferroelectricity and domain walls by interlayer sliding in β-ZrI2.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00648-9

By:

Ma, Xiaonan;
Liu, Chang;
Ren, Wei;
Nikolaev, Sergey A.

Publication type:

Article

Three-dimensional coherent X-ray diffraction imaging via deep convolutional neural networks.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00644-z

By:

Wu, Longlong;
Yoo, Shinjae;
Suzana, Ana F.;
Assefa, Tadesse A.;
Diao, Jiecheng;
Harder, Ross J.;
Cha, Wonsuk;
Robinson, Ian K.

Publication type:

Article

Tuning two-dimensional electron and hole gases at LaInO3/BaSnO3 interfaces by polar distortions, termination, and thickness.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00646-x

By:

Aggoune, Wahib;
Draxl, Claudia

Publication type:

Article

AtomSets as a hierarchical transfer learning framework for small and large materials datasets.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00639-w

By:

Chen, Chi;
Ong, Shyue Ping

Publication type:

Article

Intertwined ferroelectricity and topological state in two-dimensional multilayer.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00643-0

By:

Liang, Yan;
Mao, Ning;
Dai, Ying;
Kou, Liangzhi;
Huang, Baibiao;
Ma, Yandong

Publication type:

Article

Ultrafast reorientation of the Néel vector in antiferromagnetic Dirac semimetals.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00641-2

By:

Ono, Atsushi;
Ishihara, Sumio

Publication type:

Article

Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00638-x

By:

Krynski, Marcin;
Rossi, Mariana

Publication type:

Article

High-dimensional neural network potentials for magnetic systems using spin-dependent atom-centered symmetry functions.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00636-z

By:

Eckhoff, Marco;
Behler, Jörg

Publication type:

Article

Systematic coarse-graining of epoxy resins with machine learning-informed energy renormalization.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00634-1

By:

Giuntoli, Andrea;
Hansoge, Nitin K.;
van Beek, Anton;
Meng, Zhaoxu;
Chen, Wei;
Keten, Sinan

Publication type:

Article

Different types of spin currents in the comprehensive materials database of nonmagnetic spin Hall effect.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00635-0

By:

Zhang, Yang;
Xu, Qiunan;
Koepernik, Klaus;
Rezaev, Roman;
Janson, Oleg;
Železný, Jakub;
Jungwirth, Tomáš;
Felser, Claudia;
van den Brink, Jeroen;
Sun, Yan

Publication type:

Article

Symmetry-aware recursive image similarity exploration for materials microscopy.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00637-y

By:

Nguyen, Tri N. M.;
Guo, Yichen;
Qin, Shuyu;
Frew, Kylie S.;
Xu, Ruijuan;
Agar, Joshua C.

Publication type:

Article

Method for assessing atomic sources of flicker noise in superconducting qubits.

Published in:

NPJ Computational Materials, 2021, v. 7, n. 1, p. 1, doi. 10.1038/s41524-021-00622-5

By:

Reshef, Almog;
Caspary Toroker, Maytal

Publication type:

Article