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

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{
  "metadata": {
    "is_last": true, 
    "version": 1, 
    "title": "Dynamics of the Bulk Hydrated Electron from Many\u2010Body Wave\u2010Function Theory", 
    "keywords": [
      "MARVEL", 
      "molecular dynamics", 
      "spin density", 
      "hydrated electron", 
      "solvated electron", 
      "many-body methods", 
      "electronic structure"
    ], 
    "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.", 
    "license": "Creative Commons Attribution 4.0 International", 
    "references": [
      {
        "url": "https://doi.org/10.1002/anie.201814053", 
        "type": "Journal reference", 
        "citation": "J. Wilhelm, J. VandeVondele, V. Rybkin, Angewandte Chemie International Edition, 58, 3890-3893 (2019) ", 
        "comment": "The paper, where the data are reported and analysed.", 
        "doi": "/10.1002/anie.201814053"
      }
    ], 
    "doi": "10.24435/materialscloud:2019.0022/v1", 
    "conceptrecid": "134", 
    "publication_date": "May 27, 2019, 00:00:00", 
    "edited_by": 98, 
    "_oai": {
      "id": "oai:materialscloud.org:135"
    }, 
    "contributors": [
      {
        "affiliations": [
          "University of Zurich"
        ], 
        "email": "vladimir.rybkin@chem.uzh.ch", 
        "familyname": "Rybkin", 
        "givennames": "Vladimir"
      }
    ], 
    "owner": 71, 
    "license_addendum": "", 
    "mcid": "2019.0022/v1", 
    "_files": [
      {
        "size": 2494491936, 
        "checksum": "md5:a8e855e7f5011a809f508eff72aa5e15", 
        "description": "Trajectory 1: \r\nxyz file and centered spin densities (cube files)", 
        "key": "hydr_el_traj_1.tar.gz"
      }, 
      {
        "size": 3272464815, 
        "checksum": "md5:8dd90538b8edf2ff376c64bc24e6c072", 
        "description": "Trajectory 2: \r\nxyz file and centered spin densities (cube files)", 
        "key": "hydr_el_traj_2.tar.gz"
      }, 
      {
        "size": 690, 
        "checksum": "md5:4f42c20cd2ea09a17f1ab10d318fa4d3", 
        "description": "README file with information about the archives", 
        "key": "README.txt"
      }
    ], 
    "id": "135", 
    "status": "published"
  }, 
  "revision": 1, 
  "updated": "2019-05-27T00:00:00+00:00", 
  "created": "2020-05-12T13:52:48.877712+00:00", 
  "id": "135"
}