U-Actinides

NIAID Data Ecosystem2026-03-11 收录

锕系元素电子结构

强关联材料计算

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https://data.mendeley.com/datasets/784tzvwwx8 数据链接链接失效反馈

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资源简介：

This data include the linear response calculation of the effective Coulomb interaction in actinides and the DFT+U calculation of bulk properties of actinide metal.

创建时间：

2019-07-08

CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method

大活性空间CASSCF

强关联材料计算

The complete active space self-consistent field (CASSCF) method is the principal approach employed for studying strongly correlated systems. However, exact CASSCF can only be performed on small active

NIAID Data Ecosystem100

Quantification of electronic structure and nephelauxetic effects in air-sensitive non-aqueous U complexes

锕系元素电子结构

核废料处理

U M4,5-edge RIXS measurements are proposed to study the electronic structure and bonding of air-sensitive non-aqueous model complexes that have been synthesised to broaden knowledge of 5f orbital cont

DataCite Commons2022-11-01 更新60

ComDMFT: A massively parallel computer package for the electronic structure of correlated-electron systems

强关联材料计算

第一性原理DMFT方法

ComDMFT is a massively parallel computational package to study the electronic structure of correlated-electron systems (CES). Our approach is a parameter-free method based on ab initio linearized quas

NIAID Data Ecosystem50

Exploring the pre-edge features of the Resonant Inelastic X-ray Scattering maps of actinide systems

锕系元素电子结构

行星X射线光谱学

The most debated question to resolve the pre-edge structure of the Actinide (An) L3 XANES is whether the pre-edge structure is due to the dipole allowed (2p-6d) or quadrupole allowed (2p-5f) transitio

ESRF Portal2028-01-01 更新70

Nuclear Magnetic Resonance Measurements and Electronic Structure of Pu(IV) in [(Me)4N]2PuCl6

锕系元素电子结构

核磁共振光谱

The synthesis, electronic structure, and characterization via single-crystal X-ray diffraction, nuclear magnetic resonance (NMR) spectroscopy, and magnetic susceptibility of (Me4N)2PuCl6 are reported.

Figshare2016-08-31 更新60

U-Actinides

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