Dynamics of the charge transfer to solvent process in aqueous iodide

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{
  "revision": 7, 
  "id": "2072", 
  "created": "2024-02-02T06:25:26.488786+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:br-jf", 
    "status": "published", 
    "title": "Dynamics of the charge transfer to solvent process in aqueous iodide", 
    "mcid": "2024.21", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "It contains all needed for simulations: quantum trajectories, input files for classical and quantum dynamics, and machine learning potentials for molecular simulations.", 
        "key": "data.zip", 
        "size": 76836008, 
        "checksum": "md5:9f585c4fda6ac6d473f1447df676d38e"
      }
    ], 
    "owner": 288, 
    "_oai": {
      "id": "oai:materialscloud.org:2072"
    }, 
    "keywords": [
      "machine learning", 
      "molecular dynamics", 
      "ab initio"
    ], 
    "conceptrecid": "2071", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "https://doi.org/10.1038/s41467-024-46772-0", 
        "url": "https://www.nature.com/articles/s41467-024-46772-0", 
        "comment": "", 
        "citation": "J.Lan, M. Chergui, A. Pasquarello, Nature Communications 15, 2544 (2024)"
      }
    ], 
    "publication_date": "Feb 05, 2024, 14:30:40", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "2072", 
    "description": "Charge-transfer-to-solvent states in aqueous halides are ideal systems for studying the electron-transfer dynamics to the solvent involving a complex interplay between electronic excitation and solvent polarization. Despite extensive experimental investigations, a full picture of the charge-transfer-to-solvent dynamics has remained elusive. Here, we visualise the intricate interplay between the dynamics of the electron and the solvent polarization occurring in this process. Through the combined use of ab initio molecular dynamics and machine learning methods, we investigate the structure, dynamics and free energy as the excited electron evolves through the charge-transfer-to-solvent process, which we characterize as a sequence of states denoted charge-transfer-to-solvent, contact-pair, solvent-separated, and hydrated electron states, depending on the distance between the iodine and the excited electron. Our assignment of the charge-transfer-to-solvent states is supported by the good agreement between calculated and measured vertical binding energies. Our results reveal the charge transfer process in terms of the underlying atomic processes and mechanisms.", 
    "version": 1, 
    "contributors": [
      {
        "email": "jinggang.lan@epfl.ch", 
        "affiliations": [
          "Chaire de simulation \u00e0 l\u2019\u00e9chelle atomique, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Lan", 
        "givennames": "Jinggang"
      }, 
      {
        "email": "majed.chergui@epfl.ch", 
        "affiliations": [
          "Lausanne Centre for Ultrafast Science (LACUS), ISIC, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Chergui", 
        "givennames": "Majed"
      }, 
      {
        "email": "alfredo.pasquarello@epfl.ch", 
        "affiliations": [
          "Chaire de simulation \u00e0 l\u2019\u00e9chelle atomique, \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland"
        ], 
        "familyname": "Pasquarello", 
        "givennames": "Alfredo"
      }
    ], 
    "edited_by": 288
  }, 
  "updated": "2024-03-21T20:12:09.578688+00:00"
}