DOI: 10.1021/acs.jpca.9b00311. Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation

Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation

10.1021/acs.jpca.9b00311

Crossref journal-article

American Chemical Society (ACS)

The Journal of Physical Chemistry A (316)

Bibliography

Boes, J. R., Mamun, O., Winther, K., & Bligaard, T. (2019). Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation. The Journal of Physical Chemistry A, 123(11), 2281â2285.

Authors 4

Jacob R. Boes (first)
Osman Mamun (additional)
Kirsten Winther (additional)
Thomas Bligaard (additional)

References 18 Referenced 77

Dates

Type	When
Created	6 years, 6 months ago (Feb. 25, 2019, 12:34 p.m.)
Deposited	2 years, 4 months ago (April 17, 2023, 3:06 p.m.)
Indexed	2 days, 21 hours ago (Sept. 4, 2025, 10:30 a.m.)
Issued	6 years, 6 months ago (Feb. 25, 2019)
Published	6 years, 6 months ago (Feb. 25, 2019)
Published Online	6 years, 6 months ago (Feb. 25, 2019)
Published Print	6 years, 5 months ago (March 21, 2019)

Funders 1

Basic Energy Sciences 10.13039/100006151
Region: Americas
gov (National government)
Labels6
1. Office of Basic Energy Sciences
2. DOE Office of Basic Energy Sciences
3. US Department of Energy's Basic Energy Sciences
4. DOE Basic Energy Sciences
5. Department of Energy Basic Energy Sciences Program
6. BES
Awards1
1. DE-AC02-76SF00515

BibTeX

@article{Boes_2019, title={Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation}, volume={123}, ISSN={1520-5215}, url={http://dx.doi.org/10.1021/acs.jpca.9b00311}, DOI={10.1021/acs.jpca.9b00311}, number={11}, journal={The Journal of Physical Chemistry A}, publisher={American Chemical Society (ACS)}, author={Boes, Jacob R. and Mamun, Osman and Winther, Kirsten and Bligaard, Thomas}, year={2019}, month=feb, pages={2281–2285} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        9,
        4
      ]
    ],
    "date-time": "2025-09-04T14:30:09Z",
    "timestamp": 1756996209062,
    "version": "3.37.3"
  },
  "reference-count": 18,
  "publisher": "American Chemical Society (ACS)",
  "issue": "11",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            2019,
            2,
            25
          ]
        ],
        "date-time": "2019-02-25T00:00:00Z",
        "timestamp": 1551052800000
      },
      "content-version": "stm-asf",
      "delay-in-days": 0,
      "URL": "https://doi.org/10.15223/policy-029"
    },
    {
      "start": {
        "date-parts": [
          [
            2019,
            2,
            25
          ]
        ],
        "date-time": "2019-02-25T00:00:00Z",
        "timestamp": 1551052800000
      },
      "content-version": "stm-asf",
      "delay-in-days": 0,
      "URL": "https://doi.org/10.15223/policy-037"
    },
    {
      "start": {
        "date-parts": [
          [
            2019,
            2,
            25
          ]
        ],
        "date-time": "2019-02-25T00:00:00Z",
        "timestamp": 1551052800000
      },
      "content-version": "stm-asf",
      "delay-in-days": 0,
      "URL": "https://doi.org/10.15223/policy-045"
    }
  ],
  "funder": [
    {
      "DOI": "10.13039/100006151",
      "name": "Basic Energy Sciences",
      "doi-asserted-by": "publisher",
      "award": [
        "DE-AC02-76SF00515"
      ],
      "id": [
        {
          "id": "10.13039/100006151",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    }
  ],
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2019,
        3,
        21
      ]
    ]
  },
  "DOI": "10.1021/acs.jpca.9b00311",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2019,
        2,
        25
      ]
    ],
    "date-time": "2019-02-25T17:34:41Z",
    "timestamp": 1551116081000
  },
  "page": "2281-2285",
  "source": "Crossref",
  "is-referenced-by-count": 77,
  "title": "Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation",
  "prefix": "10.1021",
  "volume": "123",
  "author": [
    {
      "ORCID": "https://orcid.org/0000-0002-7303-7782",
      "authenticated-orcid": true,
      "given": "Jacob R.",
      "family": "Boes",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States"
        }
      ]
    },
    {
      "given": "Osman",
      "family": "Mamun",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States"
        }
      ]
    },
    {
      "given": "Kirsten",
      "family": "Winther",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States"
        }
      ]
    },
    {
      "given": "Thomas",
      "family": "Bligaard",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "SUNCAT Center for Interface Science and Catalysis, SLAC, National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California 94025, United States"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2019,
        2,
        25
      ]
    ]
  },
  "reference": [
    {
      "key": "ref1/cit1",
      "doi-asserted-by": "crossref",
      "first-page": "14.1.1",
      "DOI": "10.1002/0471250953.bi1401s53",
      "volume": "53",
      "author": "Wishart D. S.",
      "year": "2016",
      "journal-title": "Current Protoc Bioinformatics"
    },
    {
      "key": "ref2/cit2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/j.commatsci.2011.02.023"
    },
    {
      "key": "ref3/cit3",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/j.commatsci.2012.02.005"
    },
    {
      "key": "ref4/cit4",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/s11837-013-0755-4"
    },
    {
      "key": "ref5/cit5",
      "doi-asserted-by": "crossref",
      "unstructured": "Gutman, I.; Polansky, O. E. Mathematical Concepts in Organic Chemistry; Springer; Berlin, 1986; pp 1\u2013214.",
      "DOI": "10.1007/978-3-642-70982-1_1"
    },
    {
      "key": "ref6/cit6",
      "doi-asserted-by": "publisher",
      "DOI": "10.1107/S0108767398010186"
    },
    {
      "key": "ref7/cit7",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.89.094104"
    },
    {
      "key": "ref8/cit8",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja00051a040"
    },
    {
      "key": "ref9/cit9",
      "doi-asserted-by": "publisher",
      "DOI": "10.1145/235815.235821"
    },
    {
      "key": "ref10/cit10",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/s41524-017-0017-z"
    },
    {
      "key": "ref11/cit11",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/la049377z"
    },
    {
      "key": "ref12/cit12",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/C5RA13578H"
    },
    {
      "key": "ref13/cit13",
      "doi-asserted-by": "publisher",
      "DOI": "10.6028/jres.107.030"
    },
    {
      "key": "ref14/cit14",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/anie.201402958"
    },
    {
      "key": "ref15/cit15",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.99.016105"
    },
    {
      "key": "ref16/cit16",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jo01208a002"
    },
    {
      "key": "ref17/cit17",
      "doi-asserted-by": "publisher",
      "DOI": "10.1186/1758-2946-3-33"
    },
    {
      "key": "ref18/cit18",
      "doi-asserted-by": "publisher",
      "DOI": "10.1109/5992.998641"
    }
  ],
  "container-title": "The Journal of Physical Chemistry A",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b00311",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        4,
        17
      ]
    ],
    "date-time": "2023-04-17T19:06:00Z",
    "timestamp": 1681758360000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/acs.jpca.9b00311"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2019,
        2,
        25
      ]
    ]
  },
  "references-count": 18,
  "journal-issue": {
    "issue": "11",
    "published-print": {
      "date-parts": [
        [
          2019,
          3,
          21
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/acs.jpca.9b00311"
  ],
  "URL": "http://dx.doi.org/10.1021/acs.jpca.9b00311",
  "relation": {
    "has-preprint": [
      {
        "id-type": "doi",
        "id": "10.26434/chemrxiv.7303460.v1",
        "asserted-by": "object"
      }
    ]
  },
  "ISSN": [
    "1089-5639",
    "1520-5215"
  ],
  "subject": [],
  "container-title-short": "J. Phys. Chem. A",
  "published": {
    "date-parts": [
      [
        2019,
        2,
        25
      ]
    ]
  }
}