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Updated: Jul 23, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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CKineticsDB─一种可扩展和公平的数据管理框架和数据中心,用于在异质催化中进行多尺度建模

Siddhant M Lambor1, Sashank Kasiraju1, Dionisios G Vlachos1,2

  • 1RAPID Manufacturing Institute, Delaware Energy Institute, University of Delaware, Newark, Delaware 19716, United States.

Journal of chemical information and modeling
|July 12, 2023
PubMed
概括

现在可以访问异质催化物的计算研究数据. 化学动力学数据库 (CKineticsDB) 确保数据可重复性和可重复使用性,用于多尺度建模工作流程.

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