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PRISMS-PF: A general framework for phase-field modeling with a matrix-free finite element method npj Comput. Mater. (IF 9.200) Pub Date : 2020-03-26 Stephen DeWitt; Shiva Rudraraju; David Montiel; W. Beck Andrews; Katsuyo Thornton
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Predicting densities and elastic moduli of SiO 2 -based glasses by machine learning npj Comput. Mater. (IF 9.200) Pub Date : 2020-03-20 Yong-Jie Hu; Ge Zhao; Mingfei Zhang; Bin Bin; Tyler Del Rose; Qian Zhao; Qun Zu; Yang Chen; Xuekun Sun; Maarten de Jong; Liang Qi
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Highly selective phonon diffusive scattering in superionic layered AgCrSe 2 npj Comput. Mater. (IF 9.200) Pub Date : 2020-03-20 Chen Wang; Yue Chen
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Ambipolar device simulation based on the drift-diffusion model in ion-gated transition metal dichalcogenide ransistors npj Comput. Mater. (IF 9.200) Pub Date : 2020-03-20 Akiko Ueda; Yijin Zhang; Nobuyuki Sano; Hiroshi Imamura; Yoshihiro Iwasa
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High-performance phosphorene electromechanical actuators npj Comput. Mater. (IF 9.200) Pub Date : 2020-03-20 Bozhao Wu; Hui-Xiong Deng; Xiangzheng Jia; Langquan Shui; Enlai Gao; Ze Liu
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Multiscale computational understanding and growth of 2D materials: a review npj Comput. Mater. (IF 9.200) Pub Date : 2020-03-19 Kasra Momeni; Yanzhou Ji; Yuanxi Wang; Shiddartha Paul; Sara Neshani; Dundar E. Yilmaz; Yun Kyung Shin; Difan Zhang; Jin-Wu Jiang; Harold S. Park; Susan Sinnott; Adri van Duin; Vincent Crespi; Long-Qing Chen
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Stabilizing mechanism of single-atom catalysts on a defective carbon surface npj Comput. Mater. (IF 9.200) Pub Date : 2020-03-19 Lianping Wu; Shuling Hu; Wenshan Yu; Shengping Shen; Teng Li
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Imaging mechanism for hyperspectral scanning probe microscopy via Gaussian process modelling npj Comput. Mater. (IF 9.200) Pub Date : 2020-03-19 Maxim Ziatdinov; Dohyung Kim; Sabine Neumayer; Rama K. Vasudevan; Liam Collins; Stephen Jesse; Mahshid Ahmadi; Sergei V. Kalinin
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Author Correction: Topological electronic states in HfRuP family superconductors npj Comput. Mater. (IF 9.200) Pub Date : 2020-03-19 Yuting Qian; Simin Nie; Changjiang Yi; Lingyuan Kong; Chen Fang; Tian Qian; Hong Ding; Youguo Shi; Zhijun Wang; Hongming Weng; Zhong Fang
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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On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events npj Comput. Mater. (IF 9.200) Pub Date : 2020-03-18 Jonathan Vandermause; Steven B. Torrisi; Simon Batzner; Yu Xie; Lixin Sun; Alexie M. Kolpak; Boris Kozinsky
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Framework for atomic-level characterisation of quantum computer arrays by machine learning npj Comput. Mater. (IF 9.200) Pub Date : 2020-03-16 Muhammad Usman; Yi Zheng Wong; Charles D. Hill; Lloyd C. L. Hollenberg
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Magnetic and superconducting phase diagrams and transition temperatures predicted using text mining and machine learning npj Comput. Mater. (IF 9.200) Pub Date : 2020-03-13 Callum J. Court; Jacqueline M. Cole
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Ab initio electron-defect interactions using Wannier functions npj Comput. Mater. (IF 9.200) Pub Date : 2020-03-12 I-Te Lu; Jinsoo Park; Jin-Jian Zhou; Marco Bernardi
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An automated predictor for identifying transition states in solids npj Comput. Mater. (IF 9.200) Pub Date : 2020-03-12 Ketao Yin; Pengyue Gao; Xuecheng Shao; Bo Gao; Hanyu Liu; Jian Lv; John S. Tse; Yanchao Wang; Yanming Ma
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Author Correction: Deep learning analysis of defect and phase evolution during electron beam-induced transformations in WS 2 npj Comput. Mater. (IF 9.200) Pub Date : 2020-03-04 Artem Maksov; Ondrej Dyck; Kai Wang; Kai Xiao; David B. Geohegan; Bobby G. Sumpter; Rama K. Vasudevan; Stephen Jesse; Sergei V. Kalinin; Maxim Ziatdinov
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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Molecular dynamics simulation of graphene sinking during chemical vapor deposition growth on semi-molten Cu substrate npj Comput. Mater. (IF 9.200) Pub Date : 2020-03-04 Ziwei Xu; Guanghui Zhao; Lu Qiu; Xiuyun Zhang; Guanjun Qiao; Feng Ding
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Bio-inspired self-folding strategy to break the trade-off between strength and ductility in carbon-nanoarchitected materials npj Comput. Mater. (IF 9.200) Pub Date : 2020-02-05 Xiangzheng Jia; Ze Liu; Enlai Gao
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Deep learning approach based on dimensionality reduction for designing electromagnetic nanostructures npj Comput. Mater. (IF 9.200) Pub Date : 2020-02-04 Yashar Kiarashinejad; Sajjad Abdollahramezani; Ali Adibi
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The exotically stoichiometric compounds in Al–S system under high pressure npj Comput. Mater. (IF 9.200) Pub Date : 2020-02-04 Sen Shao; Wenji Zhu; Jian Lv; Yanchao Wang; Yue Chen; Yanming Ma
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High-harmonic generation from spin-polarised defects in solids npj Comput. Mater. (IF 9.200) Pub Date : 2020-01-31 M. S. Mrudul; Nicolas Tancogne-Dejean; Angel Rubio; Gopal Dixit
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Embedding physics domain knowledge into a Bayesian network enables layer-by-layer process innovation for photovoltaics npj Comput. Mater. (IF 9.200) Pub Date : 2020-01-31 Zekun Ren; Felipe Oviedo; Maung Thway; Siyu I. P. Tian; Yue Wang; Hansong Xue; Jose Dario Perea; Mariya Layurova; Thomas Heumueller; Erik Birgersson; Armin G. Aberle; Christoph J. Brabec; Rolf Stangl; Qianxiao Li; Shijing Sun; Fen Lin; Ian Marius Peters; Tonio Buonassisi
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Revisiting the anchoring behavior in lithium-sulfur batteries: many-body effect on the suppression of shuttle effect npj Comput. Mater. (IF 9.200) Pub Date : 2020-01-30 Min Fang; Xinyi Liu; Ji-Chang Ren; Sha Yang; Guirong Su; Qin Fang; Jianzhong Lai; Shuang Li; Wei Liu
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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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