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Getting the manifold right: The crucial role of orbital resolution in DFT+U f...

B2FIND2026-03-19 收录

DFT密度泛函理论

电子结构分析

数据链接：

https://b2find.eudat.eu/dataset/70106f11-7154-549b-bd4d-e0f2270305b4 数据链接链接失效反馈

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资源简介：

<p>This dataset accompanies the study "Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds" and provides input and...

应用场景：

光磁材料

电子结构分析

Coordination polymers based on octacyanotungstate(IV) and magnetically non-innocent manganese(II) complex cations establish a new class of high-temperature photomagnets with photo-induced magnetic ord

DataCite Commons2023-07-17 更新80

Materials Data on U2Co3O8 by Materials Project

材料设计

电子结构分析

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For

DataCite Commons2021-02-04 更新50

Simulation data for compact ion-pair aggregate electrolyte

电解质分子动力学

电子结构分析

- AIMDThe AIMD snapshot (in VASP format) for Fig. 5 and Supplementary Fig. 49 - cmdThe classical molecular dynamic (cMD) simulation input files (in Gromacs formation for) Fig. 4a-d, Supplementary F

Figshare2024-05-27 更新50

The Question of Aromaticity in Open-Shell Cations and Anions as Ion-Radical Offsprings of Polycyclic Aromatic and Antiaromatic Hydrocarbons

芳香性理论

电子结构分析

Arene cation-radicals and anion-radicals result directly from the one-electron oxidation and reduction of many aromatic hydrocarbons, yet virtually nothing is known of their intrinsic (thermodynamic)

NIAID Data Ecosystem60

Data Archive of Graphene on two-dimensional hexagonal BN, AlN, and GaN: Electronic, spin-orbit, and spin relaxation properties

二维材料

电子结构分析

We investigate the electronic band structure of graphene on a series of two-dimensional hexagonal nitride insulators hXN, X = B, A1, and Ga, with first-principles calculations. A symmetry-based model

epub.uni-regensburg.de50

Getting the manifold right: The crucial role of orbital resolution in DFT+U f...

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