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High-Throughput Computation of Anharmonic Low-Frequency Protein Vibrations

• Authors : Sauer, Michael A.; Mondal, Souvik; Cano, Madeline

Subjects: Statistical Mechanics; Computational Physics

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High-throughput computation and machine learning modeling of magnetic moments and M\'ossbauer parameters for Fe-based intermetallics

• Authors : Zhao, Bo; Zhang, Hongbin

Subjects: Condensed Matter - Materials Science

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Identifying the determining factors of detonation properties for linear nitroaliphatics with high-throughput computation and machine learning

• Authors : Wen Qian; Jing Huang; Shi-tai Guo

Subjects: Detonation property; Energetic molecule; Molecular design

• Source: Energetic Materials Frontiers, Vol 5, Iss 4, Pp 283-292 (2024)

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High-Throughput Computation of ab initio Raman Spectra for Two-Dimensional Materials

• Authors : Geng Li; Yingxiang Gao; Daiyou Xie

Subjects: Science

• Source: Scientific Data, Vol 12, Iss 1, Pp 1-6 (2025)

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Discovery of high energy and stable prismane derivatives by the high-throughput computation and machine learning combined strategy

• Authors : Shitai Guo; Jing Huang; Wen Qian

Subjects: High-throughput computation; Machine learning; Energetic molecular design

• Source: FirePhysChem, Vol 4, Iss 1, Pp 55-62 (2024)

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Searching for the analogues of 1,1-dinitro-2,2-diamino ethylene (FOX-7) by high-throughput computation and machine learning

• Authors : Wen Qian; Jing Huang; Shitai Guo

Subjects: 1,1-dinitro-2,2-diamino ethylene (FOX-7); Molecular design; High-throughput computation

• Source: FirePhysChem, Vol 3, Iss 4, Pp 339-349 (2023)

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High-throughput Computation through Efficient Resource Management

• Authors : Iserte Agut, Sergio; University/Department: Universitat Jaume I. Escola de Doctorat; ...

Subjects: GPU Virtualization; Process Malleability; Job Reconfiguration

• Source: TDX (Tesis Doctorals en Xarxa)

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High-throughput computation of Raman spectra from first principles

• Authors : Bagheri, Mohammad; Komsa, Hannu-Pekka

Subjects: Physics - Computational Physics; Condensed Matter - Materials Science

• Source: Sci Data 10, 80 (2023)

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High-throughput computation and machine learning screening of van der Waals heterostructures for Z-scheme photocatalysis

• Authors : Xiaoqing Liu; Yifan Li; Xiuying Zhang

• Source: Journal of Materials Chemistry A.

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Absorption $\textit{versus}$ Adsorption: High-Throughput Computation of Impurities in 2D Materials

• Authors : Davidsson, Joel; Bertoldo, Fabian; Thygesen, Kristian S.

Subjects: Condensed Matter - Materials Science

• Source: npj 2D Materials and Applications, 7, 26 (2023)

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