Temperature dependent properties of the aqueous electron


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{
  "revision": 6, 
  "metadata": {
    "publication_date": "Jul 20, 2022, 17:28:18", 
    "_oai": {
      "id": "oai:materialscloud.org:1419"
    }, 
    "license": "Creative Commons Attribution 4.0 International", 
    "description": "The temperature-dependent properties of the aqueous electron have been extensively studied using mixed quantum-classical simulations in a wide range of thermodynamic conditions based on one-electron pseudopotentials. While the cavity model appears to explain most of the physical properties of the aqueous electron, only a non-cavity model has so far been successful in accounting for the temperature dependence of the absorption spectrum. Here, we present an accurate and efficient description of the aqueous electron under various thermodynamic conditions by combining hybrid functional-based molecular dynamics, machine learning techniques, and multiple time-step methods. Our advanced simulations accurately describe the temperature dependence of the absorption maximum in the presence of cavity formation. Specifically, our work reveals that the red shift of the absorption maximum results from an increasing gyration radius with temperature, rather than from global density variations as previously suggested.", 
    "contributors": [
      {
        "familyname": "Lan", 
        "affiliations": [
          "Chaire de simulation \u00e0 l\u2019\u00e9chelle atomique, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "email": "jinggang.lan@epfl.ch", 
        "givennames": "Jinggang"
      }, 
      {
        "familyname": "Rybkin", 
        "affiliations": [
          "HQS  Quantum  Simulations  GmbH,  Haid-und-Neu-Stra\u00dfe  7,  D-76131  Karlsruhe,  Germany"
        ], 
        "email": "vladimir.rybkin@quantumsimulations.de", 
        "givennames": "Vladimir"
      }, 
      {
        "familyname": "Pasquarello", 
        "affiliations": [
          "Chaire de simulation \u00e0 l\u2019\u00e9chelle atomique, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "email": "alfredo.pasquarello@epfl.ch", 
        "givennames": "Alfredo"
      }
    ], 
    "edited_by": 576, 
    "title": "Temperature dependent properties of the aqueous electron", 
    "conceptrecid": "1418", 
    "license_addendum": null, 
    "doi": "10.24435/materialscloud:cv-0v", 
    "mcid": "2022.97", 
    "_files": [
      {
        "size": 436616327, 
        "key": "Temperature_Dependent_Properties_of_the_Aqueous_Electron.tar.gz", 
        "checksum": "md5:9f733582475b42ca15db5ce642ed0950", 
        "description": "Data files including the MLPs, the data sets, the input files, and the molecular dynamics trajectories."
      }
    ], 
    "id": "1419", 
    "keywords": [
      "Aqueous Electron", 
      "ab initio molecular dynamics", 
      "machine learning", 
      "hybrid functional", 
      "MARVEL"
    ], 
    "is_last": true, 
    "status": "published", 
    "references": [
      {
        "doi": "https://doi.org/10.1002/anie.202209398", 
        "url": "https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.202209398", 
        "type": "Journal reference", 
        "citation": "J.Lan, V.Rybkin, A. Pasquarello, Angewandte Chemie International Edition"
      }
    ], 
    "version": 1, 
    "owner": 288
  }, 
  "id": "1419", 
  "created": "2022-07-20T14:13:25.573982+00:00", 
  "updated": "2022-07-20T15:28:18.588045+00:00"
}