There is a newer version of this record available.

Dataset Open Access

Alexandria Library

Ghahremanpour, Mohammad Mehdi; van Maaren, Paul; van der Spoel, David


Citation Style Language JSON Export

{
  "publisher": "Zenodo", 
  "DOI": "10.5281/zenodo.1004711", 
  "title": "Alexandria Library", 
  "issued": {
    "date-parts": [
      [
        2017, 
        10, 
        8
      ]
    ]
  }, 
  "abstract": "<p>The\u00a0Alexandria library is as an open access\u00a0quantum-chemical\u00a0database\u00a0<br>\nof molecular optimized geometries, frequencies, thermochemistry,\u00a0polarizability and molecular electric moments<br>\nfor\u00a0organic and inorganic molecules.\u00a0The name<br>\nAlexandria highlights that we aim to collect\u00a0all<br>\nknowledge in the world, old and new, on molecular properties, just<br>\nlike the legendary library of Alexandria, since availability of data rapidly declines with time.This library will\u00a0assist systematic development and training of empirical\u00a0<br>\nforce fields for a broad range of molecules.\u00a0</p>", 
  "author": [
    {
      "family": "Ghahremanpour, Mohammad Mehdi"
    }, 
    {
      "family": "van Maaren, Paul"
    }, 
    {
      "family": "van der Spoel, David"
    }
  ], 
  "note": "The Swedish research council is acknowledged for financial support to DvdS (grant 2013-5947) and for grants of computer time (SNIC2015-16-33, SNIC2016-34-44) through the High Performance Computing Center North in Ume\u00e5, Sweden.", 
  "type": "dataset", 
  "id": "1004711"
}
2,237
209
views
downloads
All versions This version
Views 2,237438
Downloads 209130
Data volume 618.4 GB371.0 GB
Unique views 2,119409
Unique downloads 150109

Share

Cite as