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Review Cycle Records

npj Computational Materials

Springer SCIE OA
2026新锐 1区2025中科院 1区 TOP2025 JCR Q1
149.5平均天数
135中位天数
92最短天数
285最长天数
4282025发文量

Paper Review Records

全部论文审稿周期

11 篇有效样本 · 按发表日期由新到旧排列
审稿天数=录用日期-收稿日期;保留 PDF/DOI/网页源链接

135 天

Physics-informed automated surface reconstruction via low-energy electron diffraction based on Bayesian optimization

作者Xiankang Tang; Ruiwen Xie; Jan P. Hofmann; Hongbin Zhang

作者单位1. Theory of Magnetic Materials Group, Department of Materials and Geosciences, Technical University of Darmstadt, Darmstadt, Germany; 2. Surface Science Laboratory, Department of Materials and Geosciences, Technical University of Darmstadt, Darmstadt, Germany

PDF源文件 DOI 网页
125 天

From global optimization to transition state search: an automated workflow for surface reaction barriers

作者Hyunwook Jung; Emanuel Colombi Manzi; Tiago J. Goncalves; Vanessa J. Bukas; Sandip De; Johannes T. Margraf; Karsten Reuter; Hendrik H. Heenen

作者单位1. Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany; 2. BASF SE, Ludwigshafen, Germany; 3. University of Bayreuth, Bavarian Center for Battery Technology (BayBatt), Bayreuth, Germany

PDF源文件 DOI 网页
141 天

Evolving transition-state search with agentic large language models

作者Jan A. Meissner; Philipp Kuboth; Jan Meisner

作者单位1. Institute for Physical Chemistry, Heinrich Heine University Düsseldorf, Düsseldorf, Germany

PDF源文件 DOI 网页
127 天

Multiscale modelling of ferroelectrics using a physics-informed neural network driven by molecular dynamics data: parameter identification and field reconstruction

作者Xuejian Wang; Frank Wendler; Hikaru Auzuma; Michael Zaiser; Shuji Ogata; Ryo Kobayashi; Lei Zeng; Xingchen Tan

作者单位1. Department of Materials Science and Engineering, Institute of Materials Simulation, Friedrich-Alexander-Universität Erlangen-Nürnberg, Fürth, Germany; 2. Graduate School of Engineering, Nagoya Institute of Technology, Nagoya, Japan

PDF源文件 DOI 网页
92 天

Unified first-principles framework for predicting radiative and non-radiative processes in color centers

作者Sosuke Iwamoto; Masahiro Hara; Heiji Watanabe; Takuma Kobayashi

作者单位1. Graduate School of Engineering, The University of Osaka, Suita, Japan

PDF源文件 DOI 网页
104 天

Universal alignment of defect thermodynamics in hematite

作者Hao Chen; Baptiste Bienvenu; Mira Todorova; Christoph Freysoldt; Jörg Neugebauer

作者单位1. Max Planck Institute for Sustainable Materials, 40237 Düsseldorf, Germany

PDF源文件 DOI 网页
139 天

Vibrational power spectra as a tool to benchmark universal machine-learning interatomic potentials for molecular systems: the OMOL-1k-MD data set

作者Maximilian A. Bechtel; Julien Steffen

作者单位1. Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Lehrstuhl für Theoretische Chemie, Erlangen, Germany

PDF源文件 DOI 网页
98 天

Real-time time-dependent density functional theory study of optical Kerr nonlinearities in semiconductors and metals

作者Xiao Chen; Nicolas Tancogne-Dejean; Jingyin Huang; Silvana Botti

作者单位1. Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Jena, Germany; 2. Research Center for Future Energy Materials and Systems and Interdisciplinary Centre for Advanced Materials Simulation, Faculty of Physics and Astronomy, Ruhr University Bochum, Bochum, Germany; 3. European Theoretical Spectroscopy Facility (ETSF)

PDF源文件 DOI 网页
167 天

Benchmarking universal machine learning interatomic potentials on elemental systems

作者Hossein Tahmasbi; Andreas Knüpfer; Thomas D. Kühne; Hossein Mirhosseini

作者单位1. Center for Advanced Systems Understanding (CASUS), Görlitz, Germany; 2. Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Dresden, Germany

PDF源文件 DOI 网页
232 天

Data-driven transfer learning across MOF-derived zirconia polymorphs

作者David Gryc; Ioannis Kouroudis; Pritam Banerjee; E. Eja Petersen; Qiu Zhuang; Maissa Mansour; Aziz ben Ali; Romy L. Ettlinger; Alessio Gagliardi; Joerg Jinschek; Mian Zahid Hussain

作者单位1. Chair of Inorganic and Metal-Organic Chemistry, Technical University of Munich, Garching, Germany; 2. TUM School of Computation, Information and Technology, Technical University of Munich, Garching, Germany; 3. National Centre for Nano Fabrication and Characterization, Technical University of Denmark, Kongens Lyngby, Denmark

PDF源文件 DOI 网页

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《融合机器学习与生命周期评价的城市污水处理碳排放预测与优化》

样本口径2026 年最近 5 篇有效论文样本

平均审稿96.4 天

中位数77 天

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