Works matching IS 20573960 AND DT 2018 AND VI 4 AND IP 1

Results: 80

Unexpectedly large energy variations from dopant interactions in ferroelectric HfO2 from high-throughput ab initio calculations.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0133-4

By:

Falkowski, Max;
Künneth, Christopher;
Materlik, Robin;
Kersch, Alfred

Publication type:

Article

Unsupervised phase mapping of X-ray diffraction data by nonnegative matrix factorization integrated with custom clustering.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0099-2

By:

Stanev, Valentin;
Vesselinov, Velimir V.;
Kusne, A. Gilad;
Antoszewski, Graham;
Takeuchi, Ichiro;
Alexandrov, Boian S.

Publication type:

Article

Multiobjective genetic training and uncertainty quantification of reactive force fields.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0098-3

By:

Mishra, Ankit;
Hong, Sungwook;
Rajak, Pankaj;
Sheng, Chunyang;
Nomura, Ken-ichi;
Kalia, Rajiv K.;
Nakano, Aiichiro;
Vashishta, Priya

Publication type:

Article

Nanometer-scale gradient atomic packing structure surrounding soft spots in metallic glasses.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0097-4

By:

Wang, Binbin;
Luo, Liangshun;
Guo, Enyu;
Su, Yanqing;
Wang, Mingyue;
Ritchie, Robert O.;
Dong, Fuyu;
Wang, Liang;
Guo, Jingjie;
Fu, Hengzhi

Publication type:

Article

Machine learning hydrogen adsorption on nanoclusters through structural descriptors.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0096-5

By:

Jäger, Marc O. J.;
Morooka, Eiaki V.;
Federici Canova, Filippo;
Himanen, Lauri;
Foster, Adam S.

Publication type:

Article

Characterization of domain distributions by second harmonic generation in ferroelectrics.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0095-6

By:

Zhang, Yuan;
Zhang, Yi;
Guo, Quan;
Zhong, Xiangli;
Chu, Yinghao;
Lu, Haidong;
Zhong, Gaokuo;
Jiang, Jie;
Tan, Congbing;
Liao, Min;
Lu, Zhihui;
Zhang, Dongwen;
Wang, Jinbin;
Yuan, Jianmin;
Zhou, Yichun

Publication type:

Article

Using machine learning and a data-driven approach to identify the small fatigue crack driving force in polycrystalline materials.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0094-7

By:

Rovinelli, Andrea;
Sangid, Michael D.;
Proudhon, Henry;
Ludwig, Wolfgang

Publication type:

Article

Automated defect analysis in electron microscopic images.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0093-8

By:

Li, Wei;
Field, Kevin G.;
Morgan, Dane

Publication type:

Article

Co6Se8(PEt3)6 superatoms as tunable chemical dopants for two-dimensional semiconductors.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0092-9

By:

Reber, Arthur C.;
Khanna, Shiv N.

Publication type:

Article

Evaluation of thermodynamic equations of state across chemistry and structure in the materials project.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0091-x

By:

Latimer, Katherine;
Dwaraknath, Shyam;
Mathew, Kiran;
Winston, Donald;
Persson, Kristin A.

Publication type:

Article

Fine-grained optimization method for crystal structure prediction.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0090-y

By:

Terayama, Kei;
Yamashita, Tomoki;
Oguchi, Tamio;
Tsuda, Koji

Publication type:

Article

Phase-field model of pitting corrosion kinetics in metallic materials.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0089-4

By:

Ansari, Talha Qasim;
Xiao, Zhihua;
Hu, Shenyang;
Li, Yulan;
Luo, Jing-Li;
Shi, San-Qiang

Publication type:

Article

Computational design of bimetallic core-shell nanoparticles for hot-carrier photocatalysis.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0088-5

By:

Ranno, Luigi;
Forno, Stefano Dal;
Lischner, Johannes

Publication type:

Article

Author Correction: Design of high-strength refractory complex solid-solution alloys.

Published in:

2018

By:

Singh, Prashant;
Sharma, Aayush;
Smirnov, A. V.;
Diallo, Mouhamad S.;
Ray, Pratik K.;
Balasubramanian, Ganesh;
Johnson, Duane D.

Publication type:

Correction Notice

Mapping mesoscopic phase evolution during E-beam induced transformations via deep learning of atomically resolved images.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0086-7

By:

Vasudevan, Rama K.;
Laanait, Nouamane;
Ferragut, Erik M.;
Wang, Kai;
Geohegan, David B.;
Xiao, Kai;
Ziatdinov, Maxim;
Jesse, Stephen;
Dyck, Ondrej;
Kalinin, Sergei V.

Publication type:

Article

Machine learning modeling of superconducting critical temperature.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0085-8

By:

Stanev, Valentin;
Oses, Corey;
Kusne, A. Gilad;
Rodriguez, Efrain;
Paglione, Johnpierre;
Curtarolo, Stefano;
Takeuchi, Ichiro

Publication type:

Article

Sequential piezoresponse force microscopy and the 'small-data' problem.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0084-9

By:

Trivedi, Harsh;
Shvartsman, Vladimir V.;
Medeiros, Marco S. A.;
Pullar, Robert C.;
Lupascu, Doru C.

Publication type:

Article

Learning local, quenched disorder in plasticity and other crackling noise phenomena.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0083-x

By:

Papanikolaou, Stefanos

Publication type:

Article

Effect of ionic composition on thermal properties of energetic ionic liquids.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0082-y

By:

Park, Chihyun;
Han, Minsu;
Kim, Jinbo;
Lee, Woojae;
Kim, Eunkyoung

Publication type:

Article

A strategy to apply machine learning to small datasets in materials science.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0081-z

By:

Zhang, Ying;
Ling, Chen

Publication type:

Article

Author Correction: Automated generation and ensemble-learned matching of X-ray absorption spectra.

Published in:

2018

By:

Zheng, Chen;
Mathew, Kiran;
Chen, Chi;
Chen, Yiming;
Tang, Hanmei;
Dozier, Alan;
Kas, Joshua J.;
Vila, Fernando D.;
Rehr, John J.;
Piper, Louis F. J.;
Persson, Kristin A.;
Ong, Shyue Ping

Publication type:

Correction Notice

Electrochemically driven conversion reaction in fluoride electrodes for energy storage devices.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0079-6

By:

Li, Chilin;
Chen, Keyi;
Zhou, Xuejun;
Maier, Joachim

Publication type:

Article

Reconstructing phase diagrams from local measurements via Gaussian processes: mapping the temperature-composition space to confidence.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0078-7

By:

Pradhan, Dhiren K.;
Kumari, Shalini;
Strelcov, Evgheni;
Pradhan, Dillip K.;
Katiyar, Ram S.;
Kalinin, Sergei V.;
Laanait, Nouamane;
Vasudevan, Rama K.

Publication type:

Article

Spatial correlation of elastic heterogeneity tunes the deformation behavior of metallic glasses.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0077-8

By:

Wang, Neng;
Ding, Jun;
Yan, Feng;
Asta, Mark;
Ritchie, Robert O.;
Li, Lin

Publication type:

Article

Ultra-low thermal conductivity of two-dimensional phononic crystals in the incoherent regime.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0076-9

By:

Xie, Guofeng;
Ju, Zhifang;
Zhou, Kuikui;
Wei, Xiaolin;
Guo, Zhixin;
Cai, Yongqing;
Zhang, Gang

Publication type:

Article

Improved phase field model of dislocation intersections.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0075-x

By:

Zheng, Songlin;
Zheng, Dongchang;
Ni, Yong;
He, Linghui

Publication type:

Article

Statistical variances of diffusional properties from ab initio molecular dynamics simulations.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0074-y

By:

He, Xingfeng;
Zhu, Yizhou;
Epstein, Alexander;
Mo, Yifei

Publication type:

Article

Computational discovery of p-type transparent oxide semiconductors using hydrogen descriptor.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0073-z

By:

Yim, Kanghoon;
Youn, Yong;
Lee, Miso;
Yoo, Dongsun;
Lee, Joohee;
Cho, Sung Haeng;
Han, Seungwu

Publication type:

Article

Design of high-strength refractory complex solid-solution alloys.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0072-0

By:

Singh, Prashant;
Sharma, Aayush;
Smirnov, A. V.;
Diallo, Mouhamad S.;
Ray, Pratik K.;
Balasubramanian, Ganesh;
Johnson, Duane D.

Publication type:

Article

Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0071-1

By:

Ran, Zhao;
Wang, Xinjiang;
Li, Yuwei;
Yang, Dongwen;
Zhao, Xin-Gang;
Biswas, Koushik;
Singh, David J.;
Zhang, Lijun

Publication type:

Article

An effective method to screen sodium-based layered materials for sodium ion batteries.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0070-2

By:

Zhang, Xu;
Zhang, Zihe;
Yao, Sai;
Chen, An;
Zhao, Xudong;
Zhou, Zhen

Publication type:

Article

Active cell-matrix coupling regulates cellular force landscapes of cohesive epithelial monolayers.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0069-8

By:

Zhao, Tiankai;
Zhang, Yao;
Wei, Qiong;
Shi, Xuechen;
Zhao, Peng;
Chen, Long-Qing;
Zhang, Sulin

Publication type:

Article

Insight into point defects and impurities in titanium from first principles.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0068-9

By:

Nayak, Sanjeev K.;
Hung, Cain J.;
Sharma, Vinit;
Alpay, S. Pamir;
Dongare, Avinash M.;
Brindley, William J.;
Hebert, Rainer J.

Publication type:

Article

Automated generation and ensemble-learned matching of X-ray absorption spectra.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0067-x

By:

Zheng, Chen;
Mathew, Kiran;
Chen, Chi;
Chen, Yiming;
Tang, Hanmei;
Dozier, Alan;
Kas, Joshua J.;
Vila, Fernando D.;
Rehr, John J.;
Piper, Louis F. J.;
Persson, Kristin A.;
Ong, Shyue Ping

Publication type:

Article

Displacement Current in Domain Walls of Bismuth Ferrite.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0066-y

By:

Prosandeev, Sergey;
Yang, Yurong;
Paillard, Charles;
Bellaiche, L.

Publication type:

Article

Efficient first-principles prediction of solid stability: Towards chemical accuracy.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0065-z

By:

Zhang, Yubo;
Kitchaev, Daniil A.;
Yang, Julia;
Chen, Tina;
Dacek, Stephen T.;
Sarmiento-Pérez, Rafael A.;
Marques, Maguel A. L.;
Peng, Haowei;
Ceder, Gerbrand;
Perdew, John P.;
Sun, Jianwei

Publication type:

Article

Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0064-0

By:

Wang, Aiping;
Kadam, Sanket;
Li, Hong;
Shi, Siqi;
Qi, Yue

Publication type:

Article

Temperature-dependent phonon spectra of magnetic random solid solutions.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0063-1

By:

Ikeda, Yuji;
Körmann, Fritz;
Dutta, Biswanath;
Carreras, Abel;
Seko, Atsuto;
Neugebauer, Jörg;
Tanaka, Isao

Publication type:

Article

Nanotwinned and hierarchical nanotwinned metals: a review of experimental, computational and theoretical efforts.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0062-2

By:

Sun, Ligang;
He, Xiaoqiao;
Lu, Jian

Publication type:

Article

Large scale hybrid Monte Carlo simulations for structure and property prediction.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0137-0

By:

Prokhorenko, Sergei;
Kalke, Kruz;
Nahas, Yousra;
Bellaiche, Laurent

Publication type:

Article

Controlling polar-toroidal multi-order states in twisted ferroelectric nanowires.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0135-2

By:

Liu, Jianyi;
Ji, Ye;
Yuan, Shuai;
Ding, Lili;
Chen, Weijin;
Zheng, Yue

Publication type:

Article

Tailoring properties of hybrid perovskites by domain-width engineering with charged walls.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0134-3

By:

Chen, Lan;
Paillard, Charles;
Zhao, Hong Jian;
Íñiguez, Jorge;
Yang, Yurong;
Bellaiche, Laurent

Publication type:

Article

Unexpectedly large energy variations from dopant interactions in ferroelectric HfO2 from high-throughput ab initio calculations.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0133-4

By:

Falkowski, Max;
Künneth, Christopher;
Materlik, Robin;
Kersch, Alfred

Publication type:

Article

First principles calculation of spin-related quantities for point defect qubit research.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0132-5

By:

Ivády, Viktor;
Abrikosov, Igor A.;
Gali, Adam

Publication type:

Article

Predicting the structure and stability of titanium oxide electrides.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0131-6

By:

Zhong, Xin;
Xu, Meiling;
Yang, Lili;
Qu, Xin;
Yang, Lihua;
Zhang, Miao;
Liu, Hanyu;
Ma, Yanming

Publication type:

Article

Author Correction: Mapping mesoscopic phase evolution during E-beam induced transformations via deep learning of atomically resolved images.

Published in:

2018

By:

Vasudevan, Rama K.;
Laanait, Nouamane;
Ferragut, Erik M.;
Wang, Kai;
Geohegan, David B.;
Xiao, Kai;
Ziatdinov, Maxim;
Jesse, Stephen;
Dyck, Ondrej;
Kalinin, Sergei V.

Publication type:

Correction Notice

Active learning for accelerated design of layered materials.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0129-0

By:

Bassman, Lindsay;
Rajak, Pankaj;
Kalia, Rajiv K.;
Nakano, Aiichiro;
Sha, Fei;
Sun, Jifeng;
Singh, David J.;
Aykol, Muratahan;
Huck, Patrick;
Persson, Kristin;
Vashishta, Priya

Publication type:

Article

Deep-learning-based inverse design model for intelligent discovery of organic molecules.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0128-1

By:

Kim, Kyungdoc;
Kang, Seokho;
Yoo, Jiho;
Kwon, Youngchun;
Nam, Youngmin;
Lee, Dongseon;
Kim, Inkoo;
Choi, Youn-Suk;
Jung, Yongsik;
Kim, Sangmo;
Son, Won-Joon;
Son, Jhunmo;
Lee, Hyo Sug;
Kim, Sunghan;
Shin, Jaikwang;
Hwang, Sungwoo

Publication type:

Article

Precision and efficiency in solid-state pseudopotential calculations.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0127-2

By:

Prandini, Gianluca;
Marrazzo, Antimo;
Castelli, Ivano E.;
Mounet, Nicolas;
Marzari, Nicola

Publication type:

Article

A thermodynamic potential for barium zirconate titanate solid solutions.

Published in:

NPJ Computational Materials, 2018, v. 4, n. 1, p. N.PAG, doi. 10.1038/s41524-018-0126-3

By:

Peng, Jinlin;
Shan, Dongliang;
Liu, Yunya;
Pan, Kai;
Lei, Chihou;
He, Ningbo;
Zhang, Zhenyu;
Yang, Qiong

Publication type:

Article