You are currently on a failover version of the Materials Cloud Archive hosted at CINECA, Italy.
Click here to access the main Materials Cloud Archive.
Note: If the link above redirects you to this page, it means that the Archive is currently offline due to maintenance. We will be back online as soon as possible.
This version is read-only: you can view published records and download files, but you cannot create new records or make changes to existing ones.

Data and analyses for first proton-coupled electron transfer of water oxidation at the BiVO₄-water interface

Dublin Core Export

<?xml version='1.0' encoding='utf-8'?>
<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Zhuang, Yong-Bin</dc:creator>
  <dc:creator>Pasquarello, Alfredo</dc:creator>
  <dc:date>2025-05-14</dc:date>
  <dc:description>This entry provides original trajectories of on-the-fly probability enhanced sampling (OPES) and of molecular dynamics simulations and images of nudged-elastic band (NEB) calculation. Jupyter notebooks are provided for a NEB profile, NEB collective variables, free energy surface of the OPES simulations, hole transfer of the OPES simulations, proton transfer mechanisms of of the OPES simulations, water density profiles of MD simulations, radial distribution functions of MD simulations, reweight of Bi-O bonds of OPES simulations, coordination numbers of surface Bi atoms and hydrogen-bond analysis of proton transfer.</dc:description>
  <dc:identifier>https://materialscloud-archive-failover.cineca.it/record/2025.75</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:3k-9k</dc:identifier>
  <dc:identifier>mcid:2025.75</dc:identifier>
  <dc:identifier>oai:materialscloud.org:2681</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>BiVO4-water interface</dc:subject>
  <dc:subject>proton-couple electron transfer</dc:subject>
  <dc:subject>machine learning potentials</dc:subject>
  <dc:subject>on-the-fly probability sampling</dc:subject>
  <dc:subject>OPES</dc:subject>
  <dc:subject>reweighting</dc:subject>
  <dc:title>Data and analyses for first proton-coupled electron transfer of water oxidation at the BiVO₄-water interface</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>