Works matching IS 20573960 AND DT 2019 AND VI 5 AND IP 1

Results: 130

Photorealistic modelling of metals from first principles.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. 1, doi. 10.1038/s41524-019-0266-0

By:

Prandini, Gianluca;
Rignanese, Gian-Marco;
Marzari, Nicola

Publication type:

Article

Machine learning guided appraisal and exploration of phase design for high entropy alloys.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. 1, doi. 10.1038/s41524-019-0265-1

By:

Zhou, Ziqing;
Zhou, Yeju;
He, Quanfeng;
Ding, Zhaoyi;
Li, Fucheng;
Yang, Yong

Publication type:

Article

Attribute driven inverse materials design using deep learning Bayesian framework.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. 1, doi. 10.1038/s41524-019-0263-3

By:

Tagade, Piyush M.;
Adiga, Shashishekar P.;
Pandian, Shanthi;
Park, Min Sik;
Hariharan, Krishnan S.;
Kolake, Subramanya Mayya

Publication type:

Article

Tailored morphology and highly enhanced phonon transport in polymer fibers: a multiscale computational framework.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. 1, doi. 10.1038/s41524-019-0264-2

By:

Lin, Shangchao;
Cai, Zhuangli;
Wang, Yang;
Zhao, Lingling;
Zhai, Chenxi

Publication type:

Article

Coarse-graining auto-encoders for molecular dynamics.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. 1, doi. 10.1038/s41524-019-0261-5

By:

Wang, Wujie;
Gómez-Bombarelli, Rafael

Publication type:

Article

Deep-learning-based quality filtering of mechanically exfoliated 2D crystals.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. 1, doi. 10.1038/s41524-019-0262-4

By:

Saito, Yu;
Shin, Kento;
Terayama, Kei;
Desai, Shaan;
Onga, Masaru;
Nakagawa, Yuji;
Itahashi, Yuki M.;
Iwasa, Yoshihiro;
Yamada, Makoto;
Tsuda, Koji

Publication type:

Article

Parametrically constrained geometry relaxations for high-throughput materials science.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. 1, doi. 10.1038/s41524-019-0254-4

By:

Lenz, Maja-Olivia;
Purcell, Thomas A. R.;
Hicks, David;
Curtarolo, Stefano;
Scheffler, Matthias;
Carbogno, Christian

Publication type:

Article

Dodecagonal bilayer graphene quasicrystal and its approximants.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. 1, doi. 10.1038/s41524-019-0258-0

By:

Yu, Guodong;
Wu, Zewen;
Zhan, Zhen;
Katsnelson, Mikhail I.;
Yuan, Shengjun

Publication type:

Article

Topological electronic states in HfRuP family superconductors.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. 1, doi. 10.1038/s41524-019-0260-6

By:

Qian, Yuting;
Nie, Simin;
Yi, Changjiang;
Kong, Lingyuan;
Fang, Chen;
Qian, Tian;
Ding, Hong;
Shi, Youguo;
Wang, Zhijun;
Weng, Hongming;
Fang, Zhong

Publication type:

Article

Multi-cell Monte Carlo method for phase prediction.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. 1, doi. 10.1038/s41524-019-0259-z

By:

Niu, Changning;
Rao, You;
Windl, Wolfgang;
Ghazisaeidi, Maryam

Publication type:

Article

Ferroelectric nonlinear anomalous Hall effect in few-layer WTe2.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0257-1

By:

Wang, Hua;
Qian, Xiaofeng

Publication type:

Article

A mechanism of defect-enhanced phase transformation kinetics in lithium iron phosphate olivine.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0255-3

By:

Hong, Liang;
Yang, Kaiqi;
Tang, Ming

Publication type:

Article

Continuous strengthening in nanotwinned diamond.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0256-2

By:

Wen, Bin;
Xu, Bo;
Wang, Yanbin;
Gao, Guoying;
Zhou, Xiang-Feng;
Zhao, Zhisheng;
Tian, Yongjun

Publication type:

Article

Ultralow lattice thermal conductivity of chalcogenide perovskite CaZrSe3 contributes to high thermoelectric figure of merit.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0253-5

By:

Osei-Agyemang, Eric;
Adu, Challen Enninful;
Balasubramanian, Ganesh

Publication type:

Article

Systematic beyond-DFT study of binary transition metal oxides.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0251-7

By:

Mandal, Subhasish;
Haule, Kristjan;
Rabe, Karin M.;
Vanderbilt, David

Publication type:

Article

Prediction of room-temperature half-metallicity in layered halide double perovskites.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0252-6

By:

Xu, Jian;
Xu, Changsong;
Liu, Jian-Bo;
Bellaiche, Laurent;
Xiang, Hongjun;
Liu, Bai-Xin;
Huang, Bing

Publication type:

Article

Phase-field lattice Boltzmann model for dendrites growing and moving in melt flow.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0250-8

By:

Rátkai, László;
Pusztai, Tamás;
Gránásy, László

Publication type:

Article

Fast, accurate, and transferable many-body interatomic potentials by symbolic regression.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0249-1

By:

Hernandez, Alberto;
Balasubramanian, Adarsh;
Yuan, Fenglin;
Mason, Simon A. M.;
Mueller, Tim

Publication type:

Article

Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0239-3

By:

Sutton, Christopher;
Ghiringhelli, Luca M.;
Yamamoto, Takenori;
Lysogorskiy, Yury;
Blumenthal, Lars;
Hammerschmidt, Thomas;
Golebiowski, Jacek R.;
Liu, Xiangyue;
Ziletti, Angelo;
Scheffler, Matthias

Publication type:

Article

Beyond the RPA and GW methods with adiabatic xc-kernels for accurate ground state and quasiparticle energies.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0242-8

By:

Olsen, Thomas;
Patrick, Christopher E.;
Bates, Jefferson E.;
Ruzsinszky, Adrienn;
Thygesen, Kristian S.

Publication type:

Article

Reliable and explainable machine-learning methods for accelerated material discovery.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0248-2

By:

Kailkhura, Bhavya;
Gallagher, Brian;
Kim, Sookyung;
Hiszpanski, Anna;
Han, T. Yong-Jin

Publication type:

Article

Non-glide effects and dislocation core fields in BCC metals.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0247-3

By:

Kraych, Antoine;
Clouet, Emmanuel;
Dezerald, Lucile;
Ventelon, Lisa;
Willaime, François;
Rodney, David

Publication type:

Article

A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0243-7

By:

Liao, Ke;
Li, Xin-Zheng;
Alavi, Ali;
Grüneis, Andreas

Publication type:

Article

Higher-order topological solitonic insulators.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0246-4

By:

Li, Zhixiong;
Cao, Yunshan;
Yan, Peng;
Wang, Xiangrong

Publication type:

Article

Topological phases in pyrochlore thallium niobate Tl2Nb2O6+x.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0245-5

By:

Zhang, Wei;
Luo, Kaifa;
Chen, Zhendong;
Zhu, Ziming;
Yu, Rui;
Fang, Chen;
Weng, Hongming

Publication type:

Article

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0238-4

By:

Hörmann, Nicolas G.;
Guo, Zhendong;
Ambrosio, Francesco;
Andreussi, Oliviero;
Pasquarello, Alfredo;
Marzari, Nicola

Publication type:

Article

De novo exploration and self-guided learning of potential-energy surfaces.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0236-6

By:

Bernstein, Noam;
Csányi, Gábor;
Deringer, Volker L.

Publication type:

Article

Body-centered-cubic structure and weak anharmonic phonon scattering in tungsten.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0235-7

By:

Chen, Yani;
Ma, Jinlong;
Wen, Shihao;
Li, Wu

Publication type:

Article

Ternary superconducting cophosphorus hydrides stabilized via lithium.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0244-6

By:

Shao, Ziji;
Duan, Defang;
Ma, Yanbin;
Yu, Hongyu;
Song, Hao;
Xie, Hui;
Li, Da;
Tian, Fubo;
Liu, Bingbing;
Cui, Tian

Publication type:

Article

Identification of advanced spin-driven thermoelectric materials via interpretable machine learning.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0241-9

By:

Iwasaki, Yuma;
Sawada, Ryohto;
Stanev, Valentin;
Ishida, Masahiko;
Kirihara, Akihiro;
Omori, Yasutomo;
Someya, Hiroko;
Takeuchi, Ichiro;
Saitoh, Eiji;
Yorozu, Shinichi

Publication type:

Article

The study of magnetic topological semimetals by first principles calculations.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0237-5

By:

Zou, Jinyu;
He, Zhuoran;
Xu, Gang

Publication type:

Article

Identification of stable adsorption sites and diffusion paths on nanocluster surfaces: an automated scanning algorithm.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0240-x

By:

Szilvási, Tibor;
Chen, Benjamin W. J.;
Mavrikakis, Manos

Publication type:

Article

Author Correction: Strain engineering of electro-optic constants in ferroelectric materials.

Published in:

2019

By:

Paillard, Charles;
Prokhorenko, Sergei;
Bellaiche, Laurent

Publication type:

Correction Notice

Strong phonon localization in PbTe with dislocations and large deviation to Matthiessen's rule.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0232-x

By:

Sun, Yandong;
Zhou, Yanguang;
Han, Jian;
Liu, Wei;
Nan, Cewen;
Lin, Yuanhua;
Hu, Ming;
Xu, Ben

Publication type:

Article

Tensorial stress−strain fields and large elastoplasticity as well as friction in diamond anvil cell up to 400 GPa.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0234-8

By:

Levitas, Valery I.;
Kamrani, Mehdi;
Feng, Biao

Publication type:

Article

Interpretable deep learning for guided microstructure-property explorations in photovoltaics.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0231-y

By:

Pokuri, Balaji Sesha Sarath;
Ghosal, Sambuddha;
Kokate, Apurva;
Sarkar, Soumik;
Ganapathysubramanian, Baskar

Publication type:

Article

High-performance bifunctional polarization switch chiral metamaterials by inverse design method.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0230-z

By:

Liu, Chuanbao;
Bai, Yang;
Zhou, Ji;
Zhao, Qian;
Yang, Yihao;
Chen, Hongsheng;
Qiao, Lijie

Publication type:

Article

Creating multiferroic and conductive domain walls in common ferroelastic compounds.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0229-5

By:

Zhao, Hong Jian;
Íñiguez, Jorge

Publication type:

Article

Ab initio investigation of the cyclodehydrogenation process for polyanthrylene transformation to graphene nanoribbons.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0228-6

By:

Xiao, Zhongcan;
Ma, Chuanxu;
Lu, Wenchang;
Huang, Jingsong;
Liang, Liangbo;
Hong, Kunlun;
Li, An-Ping;
Sumpter, Bobby G.;
Bernholc, Jerzy

Publication type:

Article

Charge disproportionation and site-selective local magnetic moments in the post-perovskite-type Fe2O3 under ultra-high pressures.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0225-9

By:

Leonov, Ivan;
Rozenberg, Gregory Kh.;
Abrikosov, Igor A.

Publication type:

Article

Predicting superhard materials via a machine learning informed evolutionary structure search.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0226-8

By:

Avery, Patrick;
Wang, Xiaoyu;
Oses, Corey;
Gossett, Eric;
Proserpio, Davide M.;
Toher, Cormac;
Curtarolo, Stefano;
Zurek, Eva

Publication type:

Article

A property-oriented design strategy for high performance copper alloys via machine learning.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0227-7

By:

Wang, Changsheng;
Fu, Huadong;
Jiang, Lei;
Xue, Dezhen;
Xie, Jianxin

Publication type:

Article

Quantum topology identification with deep neural networks and quantum walks.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0224-x

By:

Ming, Yurui;
Lin, Chin-Teng;
Bartlett, Stephen D.;
Zhang, Wei-Wei

Publication type:

Article

Publisher Correction: npj Computational Materials, volume 5.

Published in:: 2019
Publication type:: Correction Notice

Smart machine learning or discovering meaningful physical and chemical contributions through dimensional stacking.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0222-z

By:

Griffin, Lee A.;
Gaponenko, Iaroslav;
Zhang, Shujun;
Bassiri-Gharb, Nazanin

Publication type:

Article

Atom table convolutional neural networks for an accurate prediction of compounds properties.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0223-y

By:

Zeng, Shuming;
Zhao, Yinchang;
Li, Geng;
Wang, Ruirui;
Wang, Xinming;
Ni, Jun

Publication type:

Article

Recent advances and applications of machine learning in solid-state materials science.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0221-0

By:

Schmidt, Jonathan;
Marques, Mário R. G.;
Botti, Silvana;
Marques, Miguel A. L.

Publication type:

Article

Theoretical analysis of spectral lineshapes from molecular dynamics.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0220-1

By:

Cupo, Andrew;
Tristant, Damien;
Rego, Kyle;
Meunier, Vincent

Publication type:

Article

3D non-isothermal phase-field simulation of microstructure evolution during selective laser sintering.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0219-7

By:

Yang, Yangyiwei;
Ragnvaldsen, Olav;
Bai, Yang;
Yi, Min;
Xu, Bai-Xiang

Publication type:

Article

Ab initio vibrational free energies including anharmonicity for multicomponent alloys.

Published in:

NPJ Computational Materials, 2019, v. 5, n. 1, p. N.PAG, doi. 10.1038/s41524-019-0218-8

By:

Grabowski, Blazej;
Ikeda, Yuji;
Srinivasan, Prashanth;
Körmann, Fritz;
Freysoldt, Christoph;
Duff, Andrew Ian;
Shapeev, Alexander;
Neugebauer, Jörg

Publication type:

Article