Materials Science
Paper Review Records
All Paper Review Records
11 valid samples · Newest publication first
Review days = acceptance date − received date. PDF, DOI, and publisher-page sources are retained.
Physics-informed automated surface reconstruction via low-energy electron diffraction based on Bayesian optimization
AuthorsXiankang Tang; Ruiwen Xie; Jan P. Hofmann; Hongbin Zhang
Affiliations1. 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
From global optimization to transition state search: an automated workflow for surface reaction barriers
AuthorsHyunwook Jung; Emanuel Colombi Manzi; Tiago J. Goncalves; Vanessa J. Bukas; Sandip De; Johannes T. Margraf; Karsten Reuter; Hendrik H. Heenen
Affiliations1. 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
Evolving transition-state search with agentic large language models
AuthorsJan A. Meissner; Philipp Kuboth; Jan Meisner
Affiliations1. Institute for Physical Chemistry, Heinrich Heine University Düsseldorf, Düsseldorf, Germany
Multiscale modelling of ferroelectrics using a physics-informed neural network driven by molecular dynamics data: parameter identification and field reconstruction
AuthorsXuejian Wang; Frank Wendler; Hikaru Auzuma; Michael Zaiser; Shuji Ogata; Ryo Kobayashi; Lei Zeng; Xingchen Tan
Affiliations1. 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
Unified first-principles framework for predicting radiative and non-radiative processes in color centers
AuthorsSosuke Iwamoto; Masahiro Hara; Heiji Watanabe; Takuma Kobayashi
Affiliations1. Graduate School of Engineering, The University of Osaka, Suita, Japan
Universal alignment of defect thermodynamics in hematite
AuthorsHao Chen; Baptiste Bienvenu; Mira Todorova; Christoph Freysoldt; Jörg Neugebauer
Affiliations1. Max Planck Institute for Sustainable Materials, 40237 Düsseldorf, Germany
Vibrational power spectra as a tool to benchmark universal machine-learning interatomic potentials for molecular systems: the OMOL-1k-MD data set
AuthorsMaximilian A. Bechtel; Julien Steffen
Affiliations1. Friedrich-Alexander-Universität Erlangen-Nürnberg (FAU), Lehrstuhl für Theoretische Chemie, Erlangen, Germany
Real-time time-dependent density functional theory study of optical Kerr nonlinearities in semiconductors and metals
AuthorsXiao Chen; Nicolas Tancogne-Dejean; Jingyin Huang; Silvana Botti
Affiliations1. 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)
Benchmarking universal machine learning interatomic potentials on elemental systems
AuthorsHossein Tahmasbi; Andreas Knüpfer; Thomas D. Kühne; Hossein Mirhosseini
Affiliations1. Center for Advanced Systems Understanding (CASUS), Görlitz, Germany; 2. Helmholtz-Zentrum Dresden-Rossendorf (HZDR), Dresden, Germany
Data-driven transfer learning across MOF-derived zirconia polymorphs
AuthorsDavid 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
Affiliations1. 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
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