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Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory

Vladimir Rybkin1*

1 University of Zurich

* Corresponding authors emails: vladimir.rybkin@chem.uzh.ch
DOI10.24435/materialscloud:2019.0022/v1 [version v1]

Publication date: May 27, 2019

How to cite this record

Vladimir Rybkin, Dynamics of the Bulk Hydrated Electron from Many‐Body Wave‐Function Theory, Materials Cloud Archive 2019.0022/v1 (2019), doi: 10.24435/materialscloud:2019.0022/v1.

Description

Trajectories and spin densities for the bulk hydrated electron at the MP2 level of theory. The data represent the first ab initio molecular dynamics study of the hydrated electron in the bulk using many-body wave function theory.

Materials Cloud sections using this data

No Explore or Discover sections associated with this archive record.

Files

File name Size Description
hydr_el_traj_1.tar.gz
MD5md5:a8e855e7f5011a809f508eff72aa5e15
2.3 GiB Trajectory 1: xyz file and centered spin densities (cube files)
hydr_el_traj_2.tar.gz
MD5md5:8dd90538b8edf2ff376c64bc24e6c072
3.0 GiB Trajectory 2: xyz file and centered spin densities (cube files)
README.txt
MD5md5:4f42c20cd2ea09a17f1ab10d318fa4d3
690 Bytes README file with information about the archives

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference (The paper, where the data are reported and analysed.)

Keywords

MARVEL molecular dynamics spin density hydrated electron solvated electron many-body methods electronic structure

Version history:

2019.0022/v1 (version v1) [This version] May 27, 2019 DOI10.24435/materialscloud:2019.0022/v1