Raw output data for "Chemical design of electronic and magnetic energy scales of tetravalent praseodymium materials", DOI: 10.1038/s41467-023-38431-7

Zenodo2023-05-13 更新2026-04-07 收录

稀土元素量子化学计算

镨的电子磁性性质

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https://zenodo.org/record/7932207 数据链接链接失效反馈

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资源简介：

This repository contains output data from the first-principles calculations reported in the following article: Authors: Arun Ramanathan, Jensen Kaplan, Dumitru-Claudiu Sergentu, Jacob A. Branson, Mykhaylo Ozerov, Alexander I. Kolesnikov, Stefan G. Minasian, Jochen Autschbach, John W. Freeland, Zhigang Jiang, Martin Mourigal, Henry S. La Pierre Title: Chemical Design of Electronic and Magnetic Energy Scales in Tetravalent Praseodymium Published in Nature Communications at: https://doi.org/10.1038/s41467-023-38431-7 Preprint on arXiv at: https://doi.org/10.48550/arXiv.2212.10401 Description: The archive contains raw output files generated from quantum chemistry calculations conducted using the OpenMolcas program. OpenMolcas is a freely available program that can be accessed at https://gitlab.com/Molcas/OpenMolcas. For specific details about the content of the archive, please refer to the '00README' file included in the archive.

提供机构：

School of Physics, Georgia Institute of Technology, Atlanta, GA 30332, USA; Zhigang Jiang; Department of Chemistry, University of California, Berkeley, CA 94720, USA; Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA; School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332, USA; Nuclear and Radiological Engineering and Medical Physics Program, School of Mechanical Engineering, Georgia Institute of Technology, Atlanta, GA 30332, USA; Department of Chemistry, University at Buffalo, State University of New York, Buffalo, NY 14260- 3000, USA; Lawrence Berkeley National Laboratory, Berkeley, CA 94720, USA; Jensen Kaplan; National High Magnetic Field Laboratory, Florida State University, Tallahassee, FL 32310, USA; School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA 30332, USA; Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA; Univ Rennes, CNRS ISCR - UMR 6226, F-35000 Rennes, Fra

创建时间：

2023-05-13

Raw output data for "Chemical design of electronic and magnetic energy scales of tetravalent praseodymium materials", DOI: 10.1038/s41467-023-38431-7

资源简介：

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