SOCT-ISC-PyrDMA-input

Figshare2021-12-14 更新2026-04-28 收录

自旋-轨道耦合

系间窜越机理

数据链接：

https://figshare.com/articles/dataset/SOCT-ISC-PyrDMA-input/17198408 数据链接链接失效反馈

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资源简介：

Spin Orbit Coupling in Orthogonal Charge Transfer States: (TD-)DFT of Pyrene - Dimethylaniline

创建时间：

2021-12-14

OpenMP solver for rotating spin-1 spin–orbit- and Rabi-coupled Bose–Einstein condensates

玻色-爱因斯坦凝聚体模拟

自旋-轨道耦合

We present OpenMP version of a Fortran program for solving the Gross–Pitaevskii equation for a harmonically trapped three-component rotating spin-1 spinor Bose–Einstein condensate (BEC) in two spatial

NIAID Data Ecosystem60

Theoretical study on the excited states of ICl+ molecular ion including spin-orbit coupling

激发态光谱学

自旋-轨道耦合

A systematic study was conducted on the electronic structure of the lowest two dissociation limits of electronic states using high-precision configuration interaction methods. The dataset contains pot

DataCite Commons2025-06-06 更新50

RIXS exploration of the electronic and magnetic excitations in FePS3

二维反铁磁体

自旋-轨道耦合

In 2D antiferromagnetic MPS3 compounds – M is a 3d transition metal – the correlation between spin and orbital excitations often leads to strong coupling between the electronic transitions and the lat

ESRF Portal2024-01-01 更新40

Evaluating Spin–Orbit Effects on the Thermochemistry of Proton-Coupled Electron Transfer

质子耦合电子转移

自旋-轨道耦合

Many heavy transition metal compounds are active redox catalysts. Their redox potentials can be offset by differential spin–orbit coupling (SOC) effects in the case of strong perturbation of the groun

Figshare50

Supplementary Information

材料科学

自旋-轨道耦合

Supplementary Information: Perturbative spin-orbit splittings for the simulation of extended framework materials

DataCite Commons2025-02-25 更新50