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Spin Hall effect in prototype Rashba ferroelectrics GeTe and SnTe npj Comput. Mater. (IF 9.200) Pub Date : 2020-01-24 Haihang Wang; Priya Gopal; Silvia Picozzi; Stefano Curtarolo; Marco Buongiorno Nardelli; Jagoda Sławińska
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Unfolding the complexity of phonon quasi-particle physics in disordered materials npj Comput. Mater. (IF 9.200) Pub Date : 2020-01-17 Sai Mu; Raina J. Olsen; Biswanath Dutta; Lucas Lindsay; German D. Samolyuk; Tom Berlijn; Eliot D. Specht; Ke Jin; Hongbin Bei; Tilmann Hickel; Bennet C. Larson; George M. Stocks
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Electron transfer governed by light–matter interaction at metal–semiconductor interface npj Comput. Mater. (IF 9.200) Pub Date : 2020-01-17 Kenji Iida; Masashi Noda
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Releasing the hidden shift current in the TTF-CA organic molecular solid via symmetry lowering npj Comput. Mater. (IF 9.200) Pub Date : 2020-01-17 Bumseop Kim; Jeongwoo Kim; Dongbin Shin; Min Choi; Junhee Lee; Noejung Park
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Boron arsenide heterostructures: lattice-matched heterointerfaces and strain effects on band alignments and mobility npj Comput. Mater. (IF 9.200) Pub Date : 2020-01-16 Kyle Bushick; Sieun Chae; Zihao Deng; John T. Heron; Emmanouil Kioupakis
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Combining thermodynamics with tensor completion techniques to enable multicomponent microstructure prediction npj Comput. Mater. (IF 9.200) Pub Date : 2020-01-07 Yuri Amorim Coutinho; Nico Vervliet; Lieven De Lathauwer; Nele Moelans
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Machine learning enabled autonomous microstructural characterization in 3D samples npj Comput. Mater. (IF 9.200) Pub Date : 2020-01-06 Henry Chan; Mathew Cherukara; Troy D. Loeffler; Badri Narayanan; Subramanian K. R. S. Sankaranarayanan
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Attribute driven inverse materials design using deep learning Bayesian framework npj Comput. Mater. (IF 9.200) Pub Date : 2019-12-20 Piyush M. Tagade; Shashishekar P. Adiga; Shanthi Pandian; Min Sik Park; Krishnan S. Hariharan; Subramanya Mayya Kolake
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Photorealistic modelling of metals from first principles npj Comput. Mater. (IF 9.200) Pub Date : 2019-12-20 Gianluca Prandini; Gian-Marco Rignanese; Nicola Marzari
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Machine learning guided appraisal and exploration of phase design for high entropy alloys npj Comput. Mater. (IF 9.200) Pub Date : 2019-12-20 Ziqing Zhou; Yeju Zhou; Quanfeng He; Zhaoyi Ding; Fucheng Li; Yong Yang
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Tailored morphology and highly enhanced phonon transport in polymer fibers: a multiscale computational framework npj Comput. Mater. (IF 9.200) Pub Date : 2019-12-19 Shangchao Lin; Zhuangli Cai; Yang Wang; Lingling Zhao; Chenxi Zhai
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Coarse-graining auto-encoders for molecular dynamics npj Comput. Mater. (IF 9.200) Pub Date : 2019-12-18 Wujie Wang; Rafael Gómez-Bombarelli
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Parametrically constrained geometry relaxations for high-throughput materials science npj Comput. Mater. (IF 9.200) Pub Date : 2019-12-17 Maja-Olivia Lenz; Thomas A. R. Purcell; David Hicks; Stefano Curtarolo; Matthias Scheffler; Christian Carbogno
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Deep-learning-based quality filtering of mechanically exfoliated 2D crystals npj Comput. Mater. (IF 9.200) Pub Date : 2019-12-17 Yu Saito; Kento Shin; Kei Terayama; Shaan Desai; Masaru Onga; Yuji Nakagawa; Yuki M. Itahashi; Yoshihiro Iwasa; Makoto Yamada; Koji Tsuda
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Dodecagonal bilayer graphene quasicrystal and its approximants npj Comput. Mater. (IF 9.200) Pub Date : 2019-12-12 Guodong Yu; Zewen Wu; Zhen Zhan; Mikhail I. Katsnelson; Shengjun Yuan
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Topological electronic states in HfRuP family superconductors npj Comput. Mater. (IF 9.200) Pub Date : 2019-12-10 Yuting Qian, Simin Nie, Changjiang Yi, Lingyuan Kong, Chen Fang, Tian Qian, Hong Ding, Youguo Shi, Zhijun Wang, Hongming Weng, Zhong Fang
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Multi-cell Monte Carlo method for phase prediction npj Comput. Mater. (IF 9.200) Pub Date : 2019-12-10 Changning Niu, You Rao, Wolfgang Windl, Maryam Ghazisaeidi
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Ferroelectric nonlinear anomalous Hall effect in few-layer WTe 2 npj Comput. Mater. (IF 9.200) Pub Date : 2019-12-06 Hua Wang, Xiaofeng Qian
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A mechanism of defect-enhanced phase transformation kinetics in lithium iron phosphate olivine npj Comput. Mater. (IF 9.200) Pub Date : 2019-12-06 Liang Hong, Kaiqi Yang, Ming Tang
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Continuous strengthening in nanotwinned diamond npj Comput. Mater. (IF 9.200) Pub Date : 2019-12-05 Bin Wen, Bo Xu, Yanbin Wang, Guoying Gao, Xiang-Feng Zhou, Zhisheng Zhao, Yongjun Tian
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Ultralow lattice thermal conductivity of chalcogenide perovskite CaZrSe 3 contributes to high thermoelectric figure of merit npj Comput. Mater. (IF 9.200) Pub Date : 2019-12-04 Eric Osei-Agyemang, Challen Enninful Adu, Ganesh Balasubramanian
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Systematic beyond-DFT study of binary transition metal oxides npj Comput. Mater. (IF 9.200) Pub Date : 2019-11-29 Subhasish Mandal, Kristjan Haule, Karin M. Rabe, David Vanderbilt
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Prediction of room-temperature half-metallicity in layered halide double perovskites npj Comput. Mater. (IF 9.200) Pub Date : 2019-11-22 Jian Xu, Changsong Xu, Jian-Bo Liu, Laurent Bellaiche, Hongjun Xiang, Bai-Xin Liu, Bing Huang
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Phase-field lattice Boltzmann model for dendrites growing and moving in melt flow npj Comput. Mater. (IF 9.200) Pub Date : 2019-11-22 László Rátkai, Tamás Pusztai, László Gránásy
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Fast, accurate, and transferable many-body interatomic potentials by symbolic regression npj Comput. Mater. (IF 9.200) Pub Date : 2019-11-18 Alberto Hernandez, Adarsh Balasubramanian, Fenglin Yuan, Simon A. M. Mason, Tim Mueller
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Crowd-sourcing materials-science challenges with the NOMAD 2018 Kaggle competition npj Comput. Mater. (IF 9.200) Pub Date : 2019-11-18 Christopher Sutton, Luca M. Ghiringhelli, Takenori Yamamoto, Yury Lysogorskiy, Lars Blumenthal, Thomas Hammerschmidt, Jacek R. Golebiowski, Xiangyue Liu, Angelo Ziletti, Matthias Scheffler
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Ab initio vibrational free energies including anharmonicity for multicomponent alloys npj Comput. Mater. (IF 9.200) Pub Date : 2019-07-26 Blazej Grabowski, Yuji Ikeda, Prashanth Srinivasan, Fritz Körmann, Christoph Freysoldt, Andrew Ian Duff, Alexander Shapeev, Jörg Neugebauer
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Tracking materials science data lineage to manage millions of materials experiments and analyses npj Comput. Mater. (IF 9.200) Pub Date : 2019-07-26 Edwin Soedarmadji, Helge S. Stein, Santosh K. Suram, Dan Guevarra, John M. Gregoire
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A review of oxygen reduction mechanisms for metal-free carbon-based electrocatalysts npj Comput. Mater. (IF 9.200) Pub Date : 2019-07-19 Ruguang Ma, Gaoxin Lin, Yao Zhou, Qian Liu, Tao Zhang, Guangcun Shan, Minghui Yang, Jiacheng Wang
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Multi-component background learning automates signal detection for spectroscopic data npj Comput. Mater. (IF 9.200) Pub Date : 2019-07-19 Sebastian E. Ament, Helge S. Stein, Dan Guevarra, Lan Zhou, Joel A. Haber, David A. Boyd, Mitsutaro Umehara, John M. Gregoire, Carla P. Gomes
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Insights into the design of thermoelectric Mg 3 Sb 2 and its analogs by combining theory and experiment npj Comput. Mater. (IF 9.200) Pub Date : 2019-07-17 Jiawei Zhang, Lirong Song, Bo Brummerstedt Iversen
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An electrostatic spectral neighbor analysis potential for lithium nitride npj Comput. Mater. (IF 9.200) Pub Date : 2019-07-16 Zhi Deng, Chi Chen, Xiang-Guo Li, Shyue Ping Ong
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Tunable ferromagnetic Weyl fermions from a hybrid nodal ring npj Comput. Mater. (IF 9.200) Pub Date : 2019-07-15 Baobing Zheng, Bowen Xia, Rui Wang, Jinzhu Zhao, Zhongjia Chen, Yujun Zhao, Hu Xu
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Machine learning enables polymer cloud-point engineering via inverse design npj Comput. Mater. (IF 9.200) Pub Date : 2019-07-12 Jatin N. Kumar, Qianxiao Li, Karen Y. T. Tang, Tonio Buonassisi, Anibal L. Gonzalez-Oyarce, Jun Ye
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High-throughput computational discovery of In 2 Mn 2 O 7 as a high Curie temperature ferromagnetic semiconductor for spintronics npj Comput. Mater. (IF 9.200) Pub Date : 2019-07-11 Wei Chen, Janine George, Joel B. Varley, Gian-Marco Rignanese, Geoffroy Hautier
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Building egg-tray-shaped graphenes that have superior mechanical strength and band gap npj Comput. Mater. (IF 9.200) Pub Date : 2019-07-11 Wei Liu, Lei Zhao, Eva Zurek, Jing Xia, Yong-hao Zheng, Hai-qing Lin, Jing-yao Liu, Mao-sheng Miao
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Unavoidable disorder and entropy in multi-component systems npj Comput. Mater. (IF 9.200) Pub Date : 2019-07-10 Cormac Toher, Corey Oses, David Hicks, Stefano Curtarolo
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Discovery of new materials using combinatorial synthesis and high-throughput characterization of thin-film materials libraries combined with computational methods npj Comput. Mater. (IF 9.200) Pub Date : 2019-07-10 Alfred Ludwig
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Conditions for void formation in friction stir welding from machine learning npj Comput. Mater. (IF 9.200) Pub Date : 2019-07-09 Yang Du, Tuhin Mukherjee, Tarasankar DebRoy
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Semi-supervised machine-learning classification of materials synthesis procedures npj Comput. Mater. (IF 9.200) Pub Date : 2019-07-08 Haoyan Huo, Ziqin Rong, Olga Kononova, Wenhao Sun, Tiago Botari, Tanjin He, Vahe Tshitoyan, Gerbrand Ceder
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Machine-learning-assisted discovery of polymers with high thermal conductivity using a molecular design algorithm npj Comput. Mater. (IF 9.200) Pub Date : 2019-06-21 Stephen Wu, Yukiko Kondo, Masa-aki Kakimoto, Bin Yang, Hironao Yamada, Isao Kuwajima, Guillaume Lambard, Kenta Hongo, Yibin Xu, Junichiro Shiomi, Christoph Schick, Junko Morikawa, Ryo Yoshida
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Deep data analytics for genetic engineering of diatoms linking genotype to phenotype via machine learning npj Comput. Mater. (IF 9.200) Pub Date : 2019-06-13 Artem A. Trofimov, Alison A. Pawlicki, Nikolay Borodinov, Shovon Mandal, Teresa J. Mathews, Mark Hildebrand, Maxim A. Ziatdinov, Katherine A. Hausladen, Paulina K. Urbanowicz, Chad A. Steed, Anton V. Ievlev, Alex Belianinov, Joshua K. Michener, Rama Vasudevan, Olga S. Ovchinnikova
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High-throughput prediction of the ground-state collinear magnetic order of inorganic materials using Density Functional Theory npj Comput. Mater. (IF 9.200) Pub Date : 2019-06-06 Matthew Kristofer Horton, Joseph Harold Montoya, Miao Liu, Kristin Aslaug Persson
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Unconventional topological phase transition in non-symmorphic material KHgX (X = As, Sb, Bi) npj Comput. Mater. (IF 9.200) Pub Date : 2019-06-06 Chin-Shen Kuo, Tay-Rong Chang, Su-Yang Xu, Horng-Tay Jeng
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Non-glide effects and dislocation core fields in BCC metals npj Comput. Mater. (IF 9.200) Pub Date : 2019-11-14 Antoine Kraych, Emmanuel Clouet, Lucile Dezerald, Lisa Ventelon, François Willaime, David Rodney
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Reliable and explainable machine-learning methods for accelerated material discovery npj Comput. Mater. (IF 9.200) Pub Date : 2019-11-14 Bhavya Kailkhura, Brian Gallagher, Sookyung Kim, Anna Hiszpanski, T. Yong-Jin Han
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A comparative study using state-of-the-art electronic structure theories on solid hydrogen phases under high pressures npj Comput. Mater. (IF 9.200) Pub Date : 2019-11-14 Ke Liao, Xin-Zheng Li, Ali Alavi, Andreas Grüneis
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Higher-order topological solitonic insulators npj Comput. Mater. (IF 9.200) Pub Date : 2019-11-12 Zhixiong Li, Yunshan Cao, Peng Yan, Xiangrong Wang
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Beyond the RPA and GW methods with adiabatic xc-kernels for accurate ground state and quasiparticle energies npj Comput. Mater. (IF 9.200) Pub Date : 2019-11-11 Thomas Olsen, Christopher E. Patrick, Jefferson E. Bates, Adrienn Ruzsinszky, Kristian S. Thygesen
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Topological phases in pyrochlore thallium niobate Tl 2 Nb 2 O 6+x npj Comput. Mater. (IF 9.200) Pub Date : 2019-11-01 Wei Zhang, Kaifa Luo, Zhendong Chen, Ziming Zhu, Rui Yu, Chen Fang, Hongming Weng
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Identification of advanced spin-driven thermoelectric materials via interpretable machine learning npj Comput. Mater. (IF 9.200) Pub Date : 2019-10-30 Yuma Iwasaki, Ryohto Sawada, Valentin Stanev, Masahiko Ishida, Akihiro Kirihara, Yasutomo Omori, Hiroko Someya, Ichiro Takeuchi, Eiji Saitoh, Shinichi Yorozu
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Ternary superconducting cophosphorus hydrides stabilized via lithium npj Comput. Mater. (IF 9.200) Pub Date : 2019-10-30 Ziji Shao, Defang Duan, Yanbin Ma, Hongyu Yu, Hao Song, Hui Xie, Da Li, Fubo Tian, Bingbing Liu, Tian Cui
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Identification of stable adsorption sites and diffusion paths on nanocluster surfaces: an automated scanning algorithm npj Comput. Mater. (IF 9.200) Pub Date : 2019-10-25 Tibor Szilvási, Benjamin W. J. Chen, Manos Mavrikakis
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Author Correction: Strain engineering of electro-optic constants in ferroelectric materials npj Comput. Mater. (IF 9.200) Pub Date : 2019-10-24 Charles Paillard, Sergei Prokhorenko, Laurent Bellaiche
An amendment to this paper has been published and can be accessed via a link at the top of the paper.
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Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water npj Comput. Mater. (IF 9.200) Pub Date : 2019-10-11 Nicolas G. Hörmann, Zhendong Guo, Francesco Ambrosio, Oliviero Andreussi, Alfredo Pasquarello, Nicola Marzari
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De novo exploration and self-guided learning of potential-energy surfaces npj Comput. Mater. (IF 9.200) Pub Date : 2019-10-11 Noam Bernstein, Gábor Csányi, Volker L. Deringer
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Body-centered-cubic structure and weak anharmonic phonon scattering in tungsten npj Comput. Mater. (IF 9.200) Pub Date : 2019-10-08 Yani Chen, Jinlong Ma, Shihao Wen, Wu Li
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The study of magnetic topological semimetals by first principles calculations npj Comput. Mater. (IF 9.200) Pub Date : 2019-10-04 Jinyu Zou, Zhuoran He, Gang Xu
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Strong phonon localization in PbTe with dislocations and large deviation to Matthiessen’s rule npj Comput. Mater. (IF 9.200) Pub Date : 2019-10-04 Yandong Sun, Yanguang Zhou, Jian Han, Wei Liu, Cewen Nan, Yuanhua Lin, Ming Hu, Ben Xu
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Interpretable deep learning for guided microstructure-property explorations in photovoltaics npj Comput. Mater. (IF 9.200) Pub Date : 2019-10-01 Balaji Sesha Sarath Pokuri, Sambuddha Ghosal, Apurva Kokate, Soumik Sarkar, Baskar Ganapathysubramanian
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