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npj Computational Materials cover

npj Computational Materials

IF11.9
Papers2387
Citations16818
Journal Papers 2285
Publication Date
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Phonon-limited electron mobility in polar semiconductors from first principles: the role of the effective mass
deletenpj Computational Materials
IF11.9
delete2026-10-05
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deleteMohammad Dehghani; Dominic Waldhoer; Angus Gentles; Pedram Khakbaz; Rainer Minixhofer; Michael Waltl
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Reproducible capillary fluctuation analysis of solid-liquid interfaces for stiffness and anisotropy calculations
deletenpj Computational Materials
IF11.9
delete2026-10-05
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deleteKai Liu; Douglas E. Spearot; Damien Tourret
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Trajectory-dependent electronic stopping in simulations of self-ion ranges in elemental semiconductors
deletenpj Computational Materials
IF11.9
delete2026-10-03
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deleteRafael Nuñez-Palacio; Glen P. Kiely; Artur Tamm; Andrea E. Sand
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Unsupervised machine learning for automated crystal orientation mapping on noisy 4D-STEM data
deletenpj Computational Materials
IF11.9
delete2026-10-03
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deleteKai Kamijo; Motoki Shiga; Shusuke Kanomi; Tomohiro Miyata; Hiroshi Jinnai
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Systematic fine-tuning of MACE interatomic potentials for catalysis
deletenpj Computational Materials
IF11.9
delete2026-10-02
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deleteNima Karimitari; Jacob Clary; Derek Vigil-Fowler; Ravishankar Sundararaman; Gábor Csányi; Christopher Sutton
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Dynamic bond reconfiguration drives crack-tip carbon migration to strengthen iron grain boundaries
deletenpj Computational Materials
IF11.9
delete2026-10-02
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deleteKazuma Ito; Takashi Otaki; Yuta Yoshimoto; Naoki Matsumura
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Antiferroelectric phase-field simulations via scale-invariant physics-informed neural operators
deletenpj Computational Materials
IF11.9
delete2026-10-01
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deleteDilshod Durdiev; Bai-Xiang Xu
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Large language model-driven inverse design of acoustic valley-Hall insulators
deletenpj Computational Materials
IF11.9
delete2026-09-30
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deleteYinchu Wang; Xiaofeng Li; Silin Wang; Jiashuo Xu; Liang Gao; Mi Xiao
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Predicting moiré physics from local proximity effects in van der Waals heterostructures
deletenpj Computational Materials
IF11.9
delete2026-09-29
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deleteLukas Cvitkovich; Klaus Zollner; Jaroslav Fabian
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Machine learning-enabled prediction and interpretation of spectroscopic properties in Nd and Y co-doped fluorite platform via local coordination engineering
deletenpj Computational Materials
IF11.9
delete2026-09-29
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deleteHao Wu; Jun-Yang Liu; Yan-Yan Xue; Zhen Zhang; Da-Peng Jiang; Hua-Min Kou; Jun Xu; Feng-Kai Ma; Liang-Bi Su
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Interpretable substructure-based screening of multi-property polymer dielectrics with prompt-ready rules for rational design
deletenpj Computational Materials
IF11.9
delete2026-09-28
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deleteWeihao Wang; Haoou Ruan; Keith T. Butler; Akiko Kumada; Masahiro Sato
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Molecular modelling of high-entropy alloys: from quantum to atomistic, and machine learning
deletenpj Computational Materials
IF11.9
delete2026-09-26
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deleteMichele Pellegrino; Mokhtar Ganjali Koli; Fabiano Tarulli; Joseph E. Arnold; Dumitru Mitrica; Luca Bergamasco; Gonzalo García Fuentes; Radu Piticescu; Beñat Gurrutxaga-Lerma; Matteo Fasano
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Benchmarking model-based design of experiment approaches with a pharmaceutical crystallisation emulator
deletenpj Computational Materials
IF11.9
delete2026-09-26
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deleteThomas Pickles; Kakasaheb Nandiwale; Bhavik A. Mehta; Sammy Sambu; Jonathan Moores; Alastair J. Florence; Cameron J. Brown
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Topology-aware E(3)-equivariant learning for physically consistent piezoelectric tensor prediction
deletenpj Computational Materials
IF11.9
delete2026-09-25
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deleteRuihan Liu; Jianbo Yu; Yu Ji; Hang Ruan; Xiaofeng Yang
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Polarization-controlled ultrafast carrier dynamics in sliding ferroelectrics revealed by machine learning-accelerated nonadiabatic dynamics simulations
deletenpj Computational Materials
IF11.9
delete2026-09-24
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deleteDong-Hui Xu; Shuangli Yue; Yitong Wang; Ronghui Tang; Xiang-Yang Liu; Li Zhang; Yunpeng Lu; Xian Wang; Mingli Yang
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Unveiling inelastic phonon scattering at Al-Al2O3 interfaces by machine-learning molecular dynamics
deletenpj Computational Materials
IF11.9
delete2026-09-22
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deleteJinyuan Xu; Yangyu Guo
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OMC-bench and AtomBit-OMC: task-aligned benchmarks and robust, interpretable machine-learned interatomic potentials for organic molecular crystals
deletenpj Computational Materials
IF11.9
delete2026-09-21
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deleteMuyu Lu; Chengxi Zhao; Siyu Hu; Danyang Chen; Chen Wang; Yixi Zhang; Yaolong Zhang; Man Luo; Fan Yu; Zhuoying Zhu; Bin Jiang; Guangming Tan; Weile Jia; Jun Jiang; Linjiang Chen
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Exceptionally high carrier mobility in hexagonal diamond
deletenpj Computational Materials
IF11.9
delete2026-09-19
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deleteZirui He; Shang-Peng Gao; Meng Chen
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Practical and accurate density functionals for computational heterogeneous catalysis
deletenpj Computational Materials
IF11.9
delete2026-09-19
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deleteBenjamin X. Shi; Timothy C. Berkelbach
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Unsupervised deep learning for limited-angle STEM-EDX tomography: application to 3D chemical analysis of phase-change memory devices
deletenpj Computational Materials
IF11.9
delete2026-09-18
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deleteDaniel del Pozo Bueno; Serge Brosset; Theo Monniez; Gabriele Navarro; Philippe Ciuciu; Zineb Saghi
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