Archive of work produced using the resources of the Imperial College High Performance Computing Service.

NIAID Data Ecosystem30

Electronic grouping energy levels [22] of N and O atoms.

原子级结构表征

量子化学计算

Electronic grouping energy levels [22] of N and O atoms.

Figshare2020-10-07 更新10

Energy-Based Molecular Orbital Localization in a Specific Spatial Region

分子轨道定位

电子结构计算

We present a novel energy-based localization procedure able to localize molecular orbitals into predefined spatial regions. The method is defined in a multiscale framework based on the multilevel Hart

Figshare2020-12-18 更新10

Gaussian Job Archive for C18H25NO4

资源简介：

Gaussian Job Archive for C18H25NO4

资源简介：

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