Electrode-induced impurities in tin halide perovskite solar cell material CsSnBr3 from first principles

by Yuhang Liang, Xiangyuan Cui, Feng Li, Catherine Stampfl, Simon P. Ringer, Rongkun Zheng
Published 2021-05-01

Metadynamics sampling in atomic environment space for collecting training data for machine learning potentials

by Dongsun Yoo, Jisu Jung, Wonseok Jeong, Seungwu Han
Published 2021-08-01

Purely one-dimensional ferroelectricity and antiferroelectricity from van der Waals niobium oxide trihalides

by Lei Zhang, Cheng Tang, Stefano Sanvito, Aijun Du
Published 2021-08-01

High-throughput computational-experimental screening protocol for the discovery of bimetallic catalysts

by Byung Chul Yeo, Hyunji Nam, Hyobin Nam, Min-Cheol Kim, Hong Woo Lee, Sung-Chul Kim, Sung Ok Won, Donghun Kim, Kwan-Young Lee, Seung Yong Lee, Sang Soo Han
Published 2021-08-01

Shear induced deformation twinning evolution in thermoelectric InSb

by Zhongtao Lu, Ben Huang, Guodong Li, Xiaolian Zhang, Qi An, Bo Duan, Pengcheng Zhai, Qingjie Zhang, William A. Goddard
Published 2021-07-01

Autonomous reinforcement learning agent for chemical vapor deposition synthesis of quantum materials

by Pankaj Rajak, Aravind Krishnamoorthy, Ankit Mishra, Rajiv Kalia, Aiichiro Nakano, Priya Vashishta
Published 2021-07-01

Designing polymer nanocomposites with high energy density using machine learning

by Zhong-Hui Shen, Zhi-Wei Bao, Xiao-Xing Cheng, Bao-Wen Li, Han-Xing Liu, Yang Shen, Long-Qing Chen, Xiao-Guang Li, Ce-Wen Nan
Published 2021-07-01

Dzyaloshinskii–Moriya interaction in noncentrosymmetric superlattices

by Woo Seung Ham, Abdul-Muizz Pradipto, Kay Yakushiji, Kwangsu Kim, Sonny H. Rhim, Kohji Nakamura, Yoichi Shiota, Sanghoon Kim, Teruo Ono
Published 2021-08-01

Reactive pathways toward parasitic release of singlet oxygen in metal-air batteries

by Adriano Pierini, Sergio Brutti, Enrico Bodo
Published 2021-08-01

Simulating fluid flow in complex porous materials by integrating the governing equations with deep-layered machines

by Serveh Kamrava, Muhammad Sahimi, Pejman Tahmasebi
Published 2021-08-01

Author Correction: Spin–spin interactions in defects in solids from mixed all-electron and pseudopotential first-principles calculations

by Krishnendu Ghosh, He Ma, Mykyta Onizhuk, Vikram Gavini, Giulia Galli
Published 2021-08-01

Unsupervised discovery of thin-film photovoltaic materials from unlabeled data

by Zhilong Wang, Junfei Cai, Qingxun Wang, SiCheng Wu, Jinjin Li
Published 2021-08-01

Multifunctional antiperovskites driven by strong magnetostructural coupling

by Harish K. Singh, Ilias Samathrakis, Nuno M. Fortunato, Jan Zemen, Chen Shen, Oliver Gutfleisch, Hongbin Zhang
Published 2021-06-01

Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon

by Yury Lysogorskiy, Cas van der Oord, Anton Bochkarev, Sarath Menon, Matteo Rinaldi, Thomas Hammerschmidt, Matous Mrovec, Aidan Thompson, Gábor Csányi, Christoph Ortner, Ralf Drautz
Published 2021-06-01

Teaching solid mechanics to artificial intelligence—a fast solver for heterogeneous materials

by Jaber Rezaei Mianroodi, Nima H. Siboni, Dierk Raabe
Published 2021-07-01

Graph neural networks for an accurate and interpretable prediction of the properties of polycrystalline materials

by Minyi Dai, Mehmet F. Demirel, Yingyu Liang, Jia-Mian Hu
Published 2021-07-01

Autonomous reinforcement learning agent for stretchable kirigami design of 2D materials

by Pankaj Rajak, Beibei Wang, Ken-ichi Nomura, Ye Luo, Aiichiro Nakano, Rajiv Kalia, Priya Vashishta
Published 2021-07-01

Chiral logic computing with twisted antiferromagnetic magnon modes

by Chenglong Jia, Min Chen, Alexander F. Schäffer, Jamal Berakdar
Published 2021-07-01

Deep learning for visualization and novelty detection in large X-ray diffraction datasets

by Lars Banko, Phillip M. Maffettone, Dennis Naujoks, Daniel Olds, Alfred Ludwig
Published 2021-07-01

Ensemble learning-iterative training machine learning for uncertainty quantification and automated experiment in atom-resolved microscopy

by Ayana Ghosh, Bobby G. Sumpter, Ondrej Dyck, Sergei V. Kalinin, Maxim Ziatdinov
Published 2021-07-01