DOI: 10.1021/cg200409d. Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations

Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations

10.1021/cg200409d

Crossref journal-article

American Chemical Society (ACS)

Crystal Growth & Design (316)

Bibliography

Marom, N., Tkatchenko, A., Kapishnikov, S., Kronik, L., & Leiserowitz, L. (2011). Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations. Crystal Growth & Design, 11(8), 3332â3341.

Authors 5

Noa Marom (first)
Alexandre Tkatchenko (additional)
Sergey Kapishnikov (additional)
Leeor Kronik (additional)
Leslie Leiserowitz (additional)

References 75 Referenced 36

{'key': 'ref2/cit2', 'volume-title': 'Drugs, Disease and Post-Genomic Biology, Current Topics in Microbiology and Immunology', 'volume': '295', 'author': 'Sullivan D. J.', 'year': '2005'} / Drugs, Disease and Post-Genomic Biology, Current Topics in Microbiology and Immunology by Sullivan D. J. (2005)
10.1074/jbc.273.47.31103 / J. Biol. Chem. by Sullivan D. J. J. (1998)
10.1021/cg025550i / Cryst. Growth Des. by Buller R. (2002)
10.1021/cr078274t / Chem. Rev. by Weissbuch I. (2008)
10.1073/pnas.93.21.11865 / Proc. Natl. Acad. Sci. U.S.A. by Sullivan D. J. J. (1996)
10.1038/35005132 / Nature by Pagola S. (2000)
10.1021/bi0013501 / Biochemistry by Egan T. J. (2001)
10.1073/pnas.87.8.2931 / Proc. Natl. Acad. Sci. U.S.A. by Goldberg D. E. (1990)
10.1016/S0925-4439(99)00017-4 / Biochim. Biophys. Acta, Mol. Basis Dis. by Fitch C. D. (1999)
10.1111/j.1365-2958.2004.04284.x / Mol. Microbiol. by Jackson K. E. (2004)
10.1042/BJ20060986 / Biochem. J. by Pisciotta J. M. (2007)
10.1016/j.febslet.2006.08.043 / FEBS Lett. by Egan T. J. (2006)
10.1021/cg8009755 / Cryst. Growth Des. by de Villiers K. A. (2009)
{'key': 'ref15/cit15', 'first-page': '1752', 'volume': '58', 'author': 'Bohle D. S.', 'year': '2002', 'journal-title': 'Acta Crystallogr.'} / Acta Crystallogr. by Bohle D. S. (2002)
10.1016/j.jinorgbio.2007.12.004 / J. Inorg. Biochem. by Egan T. J. (2008)
Mol. Biochem. Parasitol. 2008, 157, 127–136. (10.1016/j.molbiopara.2007.11.005)
Scheidt, W. R.; Lee, Y. J.Structure & Bonding;Springer:Berlin/Heidelberg: 1987; Vol.64, p1.
10.1021/cg200410b
10.1021/bi100567j / Biochemistry by Klonis N. (2010)
10.1107/S0365110X65001536 / Acta Crystallogr. by Koenig D. F. (1965)
10.1002/3527600043 / A Chemist's Guide to Density Functional Theory by Koch W. (2001)
10.1021/ja043374r / J. Am. Chem. Soc. by del Río D. (2005)
10.1016/j.theochem.2005.02.005 / J. Mol. Struct. Theochem by Silaghi-Dumitrescu R. (2005)
10.1080/00268970512331317309 / Mol. Phys. by Smith D. M. A. (2005)
10.1021/jp070549l / J. Phys. Chem. B by Scherlis D. A. (2007)
10.1021/jp064091j / J. Phys. Chem. B by Strickland N. (2007)
10.1016/j.jinorgbio.2007.05.018 / J. Inorg. Biochem. by Yoshioka Y. (2007)
10.1021/jp076979t / J. Phys. Chem. A by Khvostichenko D. (2008)
10.1021/ja801860u / J. Am. Chem. Soc. by Praneeth V. K. K. (2008)
10.1021/jp806075b / J. Phys. Chem. A by Radon M. (2008)
10.1002/qua.21868 / Int. J. Quantum Chem. by Shoji M. (2008)
10.1021/jp9032657 / J. Phys. Chem. A by Abdurahman A. (2009)
10.1021/jp811316n / J. Phys. Chem. A by Oláh J. (2009)
10.1039/b911966c / Phys. Chem. Chem. Phys. by Porro C. S. (2009)
10.1021/jp9035716 / J. Phys. Chem. A by Rydberg P. (2009)
10.1021/ct900567c / J. Chem. Theory Comput. by Vancoillie S. (2010)
10.1007/s00775-005-0642-8 / J. Biol. Inorg. Chem. by Galstyan A. S. (2005)
10.1021/ja037373v / J. Am. Chem. Soc. by De Angelis F. (2003)
10.1074/jbc.M314007200 / J. Biol. Chem. by Jensen K. P. (2004)
10.1016/j.jinorgbio.2004.11.008 / J. Inorg. Biochem. by Jensen K. P. (2005)
10.1021/jp910220r / J. Phys. Chem. B by Radon M. (2010)
10.1021/jp1052216 / J. Phys. Chem. A by Liao M. S. (2010)
10.1016/j.theochem.2010.05.018 / J. Mol. Struct. Theochem by Saito T. (2010)
10.1021/jp909887d / J. Phys. Chem. A by Zhang F. (2010)
10.1021/ct100213e / J. Chem. Theory Comput. by Siegbahn P. E. M. (2010)
10.1016/j.bmc.2008.03.033 / Bioorg. Med. Chem. by Araújo J. Q. (2008)
10.1021/jp905885y / J. Phys. Chem. B by Feng X. T. (2009)
10.1021/jp809405s / J. Phys. Chem. B by Kamiya K. (2009)
10.1103/PhysRevB.79.245404 / Phys. Rev. B by Sena A. M. P. (2009)
10.1021/jp071741q / J. Phys. Chem. A by Charkin O. P. (2007)
10.1557/mrs2010.581 / MRS Bull. by Tkatchenko A. (2010)
10.1021/cr1000173 / Chem. Rev. by Riley K. E. (2010)
10.1103/PhysRevLett.102.073005 / Phys. Rev. Lett. by Tkatchenko A. (2009)
10.1021/ct900410j / J.Chem. Theory Comput. by Marom N. (2010)
10.1063/1.3012573 / J. Chem. Phys. by Santra B. (2008)
Tkatchenko, A.; Rossi, M.; Blum, V.; Ireta, J.; Scheffler, M.To be published.
10.1103/PhysRevLett.106.118102 / Phys. Rev. Lett. by Tkatchenko A. (2011)
10.1103/PhysRevLett.104.036102 / Phys. Rev. Lett. by Mercurio G. (2010)
10.1021/nn9019064 / ACS Nano by Lee Y.-L. (2010)
10.1103/PhysRevLett.105.046801 / Phys. Rev. Lett. by Marom N. (2010)
10.1103/PhysRevLett.77.3865 / Phys. Rev. Lett. by Perdew J. P. (1996)
10.1103/PhysRevLett.78.1396 / Phys. Rev. Lett. by Perdew J. P. (1997)
10.1063/1.472933 / J. Chem. Phys. by Perdew J. P. (1996)
10.1063/1.478522 / J. Chem. Phys. by Adamo C. (1999)
10.1063/1.478401 / J. Chem. Phys. by Ernzerhof M. (1999)
10.1016/j.cpc.2009.06.022 / Comput. Phys. Commun. by Blum V. (2009)
FHI-aims–Theory Department–Fritz-Haber Institute Berlin;http://www.fhi-berlin.mpg.de/aims/.
10.1016/j.jcp.2009.08.008 / J. Comput. Phys. by Havu V. (2009)
10.1103/PhysRevLett.94.036104 / Phys. Rev. Lett. by Behler J. (2005)
10.1103/PhysRevB.75.115409 / Phys. Rev. B by Behler J. (2007)
10.1021/ja058420h / J. Am. Chem. Soc. by Sienkiewicz A. (2006)
10.1021/ja980962u / J. Am. Chem. Soc. by Bohle D. S. (1998)
10.1063/1.2378830 / J. Chem. Phys. by Rong C. (2006)
10.1007/s00339-008-5005-1 / Appl. Phys. A: Mater. Sci. Process. by Marom N. (2009)
10.1016/j.jinorgbio.2008.04.001 / J. Inorg. Biochem. by de Villiers K. A. (2008)

Dates

Type	When
Created	14 years, 3 months ago (June 3, 2011, 6:29 a.m.)
Deposited	2 years, 4 months ago (April 13, 2023, 9:02 a.m.)
Indexed	5 months, 2 weeks ago (March 19, 2025, 10:36 a.m.)
Issued	14 years, 1 month ago (July 6, 2011)
Published	14 years, 1 month ago (July 6, 2011)
Published Online	14 years, 1 month ago (July 6, 2011)
Published Print	14 years, 1 month ago (Aug. 3, 2011)

Funders 0

None

BibTeX

@article{Marom_2011, title={Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations}, volume={11}, ISSN={1528-7505}, url={http://dx.doi.org/10.1021/cg200409d}, DOI={10.1021/cg200409d}, number={8}, journal={Crystal Growth & Design}, publisher={American Chemical Society (ACS)}, author={Marom, Noa and Tkatchenko, Alexandre and Kapishnikov, Sergey and Kronik, Leeor and Leiserowitz, Leslie}, year={2011}, month=jul, pages={3332–3341} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        3,
        19
      ]
    ],
    "date-time": "2025-03-19T14:36:36Z",
    "timestamp": 1742394996027
  },
  "reference-count": 75,
  "publisher": "American Chemical Society (ACS)",
  "issue": "8",
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2011,
        8,
        3
      ]
    ]
  },
  "DOI": "10.1021/cg200409d",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2011,
        6,
        3
      ]
    ],
    "date-time": "2011-06-03T10:29:41Z",
    "timestamp": 1307096981000
  },
  "page": "3332-3341",
  "source": "Crossref",
  "is-referenced-by-count": 36,
  "title": "Structure and Formation of Synthetic Hemozoin: Insights From First-Principles Calculations",
  "prefix": "10.1021",
  "volume": "11",
  "author": [
    {
      "given": "Noa",
      "family": "Marom",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israe1"
        },
        {
          "name": "Center for Computational Materials, Institute for Computational Engineering and Sciences, University of Texas at Austin, Austin, Texas 78712, United States"
        }
      ]
    },
    {
      "given": "Alexandre",
      "family": "Tkatchenko",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany"
        }
      ]
    },
    {
      "given": "Sergey",
      "family": "Kapishnikov",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israe1"
        }
      ]
    },
    {
      "given": "Leeor",
      "family": "Kronik",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israe1"
        }
      ]
    },
    {
      "given": "Leslie",
      "family": "Leiserowitz",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Materials and Interfaces, Weizmann Institute of Science, Rehovoth 76100, Israe1"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2011,
        7,
        6
      ]
    ]
  },
  "reference": [
    {
      "key": "ref2/cit2",
      "volume-title": "Drugs, Disease and Post-Genomic Biology, Current Topics in Microbiology and Immunology",
      "volume": "295",
      "author": "Sullivan D. J.",
      "year": "2005"
    },
    {
      "key": "ref3/cit3",
      "doi-asserted-by": "crossref",
      "first-page": "31103",
      "DOI": "10.1074/jbc.273.47.31103",
      "volume": "273",
      "author": "Sullivan D. J. J.",
      "year": "1998",
      "journal-title": "J. Biol. Chem."
    },
    {
      "key": "ref4/cit4",
      "doi-asserted-by": "crossref",
      "first-page": "553",
      "DOI": "10.1021/cg025550i",
      "volume": "2",
      "author": "Buller R.",
      "year": "2002",
      "journal-title": "Cryst. Growth Des."
    },
    {
      "key": "ref5/cit5",
      "doi-asserted-by": "crossref",
      "first-page": "4899",
      "DOI": "10.1021/cr078274t",
      "volume": "108",
      "author": "Weissbuch I.",
      "year": "2008",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "ref6/cit6",
      "doi-asserted-by": "crossref",
      "first-page": "11865",
      "DOI": "10.1073/pnas.93.21.11865",
      "volume": "93",
      "author": "Sullivan D. J. J.",
      "year": "1996",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
    },
    {
      "key": "ref7/cit7",
      "doi-asserted-by": "crossref",
      "first-page": "307",
      "DOI": "10.1038/35005132",
      "volume": "404",
      "author": "Pagola S.",
      "year": "2000",
      "journal-title": "Nature"
    },
    {
      "key": "ref8/cit8",
      "doi-asserted-by": "crossref",
      "first-page": "204",
      "DOI": "10.1021/bi0013501",
      "volume": "40",
      "author": "Egan T. J.",
      "year": "2001",
      "journal-title": "Biochemistry"
    },
    {
      "key": "ref9/cit9",
      "doi-asserted-by": "crossref",
      "first-page": "2931",
      "DOI": "10.1073/pnas.87.8.2931",
      "volume": "87",
      "author": "Goldberg D. E.",
      "year": "1990",
      "journal-title": "Proc. Natl. Acad. Sci. U.S.A."
    },
    {
      "key": "ref10/cit10",
      "doi-asserted-by": "crossref",
      "first-page": "31",
      "DOI": "10.1016/S0925-4439(99)00017-4",
      "volume": "1454",
      "author": "Fitch C. D.",
      "year": "1999",
      "journal-title": "Biochim. Biophys. Acta, Mol. Basis Dis."
    },
    {
      "key": "ref11/cit11",
      "doi-asserted-by": "crossref",
      "first-page": "109",
      "DOI": "10.1111/j.1365-2958.2004.04284.x",
      "volume": "54",
      "author": "Jackson K. E.",
      "year": "2004",
      "journal-title": "Mol. Microbiol."
    },
    {
      "key": "ref12/cit12",
      "doi-asserted-by": "crossref",
      "first-page": "197",
      "DOI": "10.1042/BJ20060986",
      "volume": "402",
      "author": "Pisciotta J. M.",
      "year": "2007",
      "journal-title": "Biochem. J."
    },
    {
      "key": "ref13/cit13",
      "doi-asserted-by": "crossref",
      "first-page": "5105",
      "DOI": "10.1016/j.febslet.2006.08.043",
      "volume": "580",
      "author": "Egan T. J.",
      "year": "2006",
      "journal-title": "FEBS Lett."
    },
    {
      "key": "ref14/cit14",
      "doi-asserted-by": "crossref",
      "first-page": "626",
      "DOI": "10.1021/cg8009755",
      "volume": "9",
      "author": "de Villiers K. A.",
      "year": "2009",
      "journal-title": "Cryst. Growth Des."
    },
    {
      "key": "ref15/cit15",
      "first-page": "1752",
      "volume": "58",
      "author": "Bohle D. S.",
      "year": "2002",
      "journal-title": "Acta Crystallogr."
    },
    {
      "key": "ref16/cit16a",
      "doi-asserted-by": "crossref",
      "first-page": "1288",
      "DOI": "10.1016/j.jinorgbio.2007.12.004",
      "volume": "102",
      "author": "Egan T. J.",
      "year": "2008",
      "journal-title": "J. Inorg. Biochem."
    },
    {
      "key": "ref16/cit16a1",
      "doi-asserted-by": "crossref",
      "unstructured": "Mol. Biochem. Parasitol. 2008, 157, 127\u2013136.",
      "DOI": "10.1016/j.molbiopara.2007.11.005"
    },
    {
      "key": "ref17/cit17",
      "unstructured": "Scheidt, W. R.; Lee, Y. J.Structure & Bonding;Springer:Berlin/Heidelberg: 1987; Vol.64, p1."
    },
    {
      "key": "ref1/cit1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/cg200410b"
    },
    {
      "key": "ref19/cit19",
      "doi-asserted-by": "crossref",
      "first-page": "6804",
      "DOI": "10.1021/bi100567j",
      "volume": "49",
      "author": "Klonis N.",
      "year": "2010",
      "journal-title": "Biochemistry"
    },
    {
      "key": "ref20/cit20",
      "doi-asserted-by": "crossref",
      "first-page": "663",
      "DOI": "10.1107/S0365110X65001536",
      "volume": "18",
      "author": "Koenig D. F.",
      "year": "1965",
      "journal-title": "Acta Crystallogr."
    },
    {
      "key": "ref21/cit21",
      "doi-asserted-by": "crossref",
      "DOI": "10.1002/3527600043",
      "volume-title": "A Chemist's Guide to Density Functional Theory",
      "author": "Koch W.",
      "year": "2001"
    },
    {
      "key": "ref22/cit22",
      "doi-asserted-by": "crossref",
      "first-page": "11969",
      "DOI": "10.1021/ja043374r",
      "volume": "127",
      "author": "del R\u00edo D.",
      "year": "2005",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref23/cit23",
      "doi-asserted-by": "crossref",
      "first-page": "233",
      "DOI": "10.1016/j.theochem.2005.02.005",
      "volume": "722",
      "author": "Silaghi-Dumitrescu R.",
      "year": "2005",
      "journal-title": "J. Mol. Struct. Theochem"
    },
    {
      "key": "ref24/cit24",
      "doi-asserted-by": "crossref",
      "first-page": "273",
      "DOI": "10.1080/00268970512331317309",
      "volume": "103",
      "author": "Smith D. M. A.",
      "year": "2005",
      "journal-title": "Mol. Phys."
    },
    {
      "key": "ref25/cit25",
      "doi-asserted-by": "crossref",
      "first-page": "7384",
      "DOI": "10.1021/jp070549l",
      "volume": "111",
      "author": "Scherlis D. A.",
      "year": "2007",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref26/cit26",
      "doi-asserted-by": "crossref",
      "first-page": "841",
      "DOI": "10.1021/jp064091j",
      "volume": "111",
      "author": "Strickland N.",
      "year": "2007",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref27/cit27",
      "doi-asserted-by": "crossref",
      "first-page": "1410",
      "DOI": "10.1016/j.jinorgbio.2007.05.018",
      "volume": "101",
      "author": "Yoshioka Y.",
      "year": "2007",
      "journal-title": "J. Inorg. Biochem."
    },
    {
      "key": "ref28/cit28",
      "doi-asserted-by": "crossref",
      "first-page": "3700",
      "DOI": "10.1021/jp076979t",
      "volume": "112",
      "author": "Khvostichenko D.",
      "year": "2008",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref29/cit29",
      "doi-asserted-by": "crossref",
      "first-page": "15288",
      "DOI": "10.1021/ja801860u",
      "volume": "130",
      "author": "Praneeth V. K. K.",
      "year": "2008",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref30/cit30",
      "doi-asserted-by": "crossref",
      "first-page": "11824",
      "DOI": "10.1021/jp806075b",
      "volume": "112",
      "author": "Radon M.",
      "year": "2008",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref31/cit31",
      "doi-asserted-by": "crossref",
      "first-page": "2950",
      "DOI": "10.1002/qua.21868",
      "volume": "108",
      "author": "Shoji M.",
      "year": "2008",
      "journal-title": "Int. J. Quantum Chem."
    },
    {
      "key": "ref32/cit32",
      "doi-asserted-by": "crossref",
      "first-page": "9202",
      "DOI": "10.1021/jp9032657",
      "volume": "113",
      "author": "Abdurahman A.",
      "year": "2009",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref33/cit33",
      "doi-asserted-by": "crossref",
      "first-page": "7338",
      "DOI": "10.1021/jp811316n",
      "volume": "113",
      "author": "Ol\u00e1h J.",
      "year": "2009",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref34/cit34",
      "doi-asserted-by": "crossref",
      "first-page": "10219",
      "DOI": "10.1039/b911966c",
      "volume": "11",
      "author": "Porro C. S.",
      "year": "2009",
      "journal-title": "Phys. Chem. Chem. Phys."
    },
    {
      "key": "ref35/cit35",
      "doi-asserted-by": "crossref",
      "first-page": "11949",
      "DOI": "10.1021/jp9035716",
      "volume": "113",
      "author": "Rydberg P.",
      "year": "2009",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref36/cit36",
      "doi-asserted-by": "crossref",
      "first-page": "576",
      "DOI": "10.1021/ct900567c",
      "volume": "6",
      "author": "Vancoillie S.",
      "year": "2010",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref37/cit37",
      "doi-asserted-by": "crossref",
      "first-page": "343",
      "DOI": "10.1007/s00775-005-0642-8",
      "volume": "10",
      "author": "Galstyan A. S.",
      "year": "2005",
      "journal-title": "J. Biol. Inorg. Chem."
    },
    {
      "key": "ref38/cit38",
      "doi-asserted-by": "crossref",
      "first-page": "15710",
      "DOI": "10.1021/ja037373v",
      "volume": "125",
      "author": "De Angelis F.",
      "year": "2003",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref39/cit39",
      "doi-asserted-by": "crossref",
      "first-page": "14561",
      "DOI": "10.1074/jbc.M314007200",
      "volume": "279",
      "author": "Jensen K. P.",
      "year": "2004",
      "journal-title": "J. Biol. Chem."
    },
    {
      "key": "ref40/cit40",
      "doi-asserted-by": "crossref",
      "first-page": "45",
      "DOI": "10.1016/j.jinorgbio.2004.11.008",
      "volume": "99",
      "author": "Jensen K. P.",
      "year": "2005",
      "journal-title": "J. Inorg. Biochem."
    },
    {
      "key": "ref41/cit41",
      "doi-asserted-by": "crossref",
      "first-page": "1518",
      "DOI": "10.1021/jp910220r",
      "volume": "114",
      "author": "Radon M.",
      "year": "2010",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref42/cit42",
      "doi-asserted-by": "crossref",
      "first-page": "9554",
      "DOI": "10.1021/jp1052216",
      "volume": "114",
      "author": "Liao M. S.",
      "year": "2010",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref43/cit43",
      "doi-asserted-by": "crossref",
      "first-page": "98",
      "DOI": "10.1016/j.theochem.2010.05.018",
      "volume": "954",
      "author": "Saito T.",
      "year": "2010",
      "journal-title": "J. Mol. Struct. Theochem"
    },
    {
      "key": "ref44/cit44",
      "doi-asserted-by": "crossref",
      "first-page": "1980",
      "DOI": "10.1021/jp909887d",
      "volume": "114",
      "author": "Zhang F.",
      "year": "2010",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref45/cit45",
      "doi-asserted-by": "crossref",
      "first-page": "2040",
      "DOI": "10.1021/ct100213e",
      "volume": "6",
      "author": "Siegbahn P. E. M.",
      "year": "2010",
      "journal-title": "J. Chem. Theory Comput."
    },
    {
      "key": "ref46/cit46",
      "doi-asserted-by": "crossref",
      "first-page": "5021",
      "DOI": "10.1016/j.bmc.2008.03.033",
      "volume": "16",
      "author": "Ara\u00fajo J. Q.",
      "year": "2008",
      "journal-title": "Bioorg. Med. Chem."
    },
    {
      "key": "ref47/cit47",
      "doi-asserted-by": "crossref",
      "first-page": "13381",
      "DOI": "10.1021/jp905885y",
      "volume": "113",
      "author": "Feng X. T.",
      "year": "2009",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref48/cit48",
      "doi-asserted-by": "crossref",
      "first-page": "6866",
      "DOI": "10.1021/jp809405s",
      "volume": "113",
      "author": "Kamiya K.",
      "year": "2009",
      "journal-title": "J. Phys. Chem. B"
    },
    {
      "key": "ref49/cit49",
      "doi-asserted-by": "crossref",
      "first-page": "245404",
      "DOI": "10.1103/PhysRevB.79.245404",
      "volume": "79",
      "author": "Sena A. M. P.",
      "year": "2009",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref50/cit50",
      "doi-asserted-by": "crossref",
      "first-page": "9207",
      "DOI": "10.1021/jp071741q",
      "volume": "111",
      "author": "Charkin O. P.",
      "year": "2007",
      "journal-title": "J. Phys. Chem. A"
    },
    {
      "key": "ref51/cit51",
      "doi-asserted-by": "crossref",
      "first-page": "435",
      "DOI": "10.1557/mrs2010.581",
      "volume": "35",
      "author": "Tkatchenko A.",
      "year": "2010",
      "journal-title": "MRS Bull."
    },
    {
      "key": "ref52/cit52",
      "doi-asserted-by": "crossref",
      "first-page": "5023",
      "DOI": "10.1021/cr1000173",
      "volume": "110",
      "author": "Riley K. E.",
      "year": "2010",
      "journal-title": "Chem. Rev."
    },
    {
      "key": "ref53/cit53",
      "doi-asserted-by": "crossref",
      "first-page": "073005",
      "DOI": "10.1103/PhysRevLett.102.073005",
      "volume": "102",
      "author": "Tkatchenko A.",
      "year": "2009",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref54/cit54",
      "doi-asserted-by": "crossref",
      "first-page": "81",
      "DOI": "10.1021/ct900410j",
      "volume": "6",
      "author": "Marom N.",
      "year": "2010",
      "journal-title": "J.Chem. Theory Comput."
    },
    {
      "key": "ref55/cit55",
      "doi-asserted-by": "crossref",
      "first-page": "194111",
      "DOI": "10.1063/1.3012573",
      "volume": "129",
      "author": "Santra B.",
      "year": "2008",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref56/cit56",
      "unstructured": "Tkatchenko, A.; Rossi, M.; Blum, V.; Ireta, J.; Scheffler, M.To be published."
    },
    {
      "key": "ref57/cit57",
      "doi-asserted-by": "crossref",
      "first-page": "118102",
      "DOI": "10.1103/PhysRevLett.106.118102",
      "volume": "106",
      "author": "Tkatchenko A.",
      "year": "2011",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref58/cit58",
      "doi-asserted-by": "crossref",
      "first-page": "036102",
      "DOI": "10.1103/PhysRevLett.104.036102",
      "volume": "104",
      "author": "Mercurio G.",
      "year": "2010",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref59/cit59",
      "doi-asserted-by": "crossref",
      "first-page": "1345",
      "DOI": "10.1021/nn9019064",
      "volume": "4",
      "author": "Lee Y.-L.",
      "year": "2010",
      "journal-title": "ACS Nano"
    },
    {
      "key": "ref60/cit60",
      "doi-asserted-by": "crossref",
      "first-page": "046801",
      "DOI": "10.1103/PhysRevLett.105.046801",
      "volume": "105",
      "author": "Marom N.",
      "year": "2010",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref61/cit61a",
      "doi-asserted-by": "crossref",
      "first-page": "3865",
      "DOI": "10.1103/PhysRevLett.77.3865",
      "volume": "77",
      "author": "Perdew J. P.",
      "year": "1996",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref61/cit61b",
      "doi-asserted-by": "crossref",
      "first-page": "1396 (E)",
      "DOI": "10.1103/PhysRevLett.78.1396",
      "volume": "78",
      "author": "Perdew J. P.",
      "year": "1997",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref62/cit62",
      "doi-asserted-by": "crossref",
      "first-page": "9982",
      "DOI": "10.1063/1.472933",
      "volume": "105",
      "author": "Perdew J. P.",
      "year": "1996",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref63/cit63a",
      "doi-asserted-by": "crossref",
      "first-page": "6158",
      "DOI": "10.1063/1.478522",
      "volume": "110",
      "author": "Adamo C.",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref63/cit63b",
      "doi-asserted-by": "crossref",
      "first-page": "5029",
      "DOI": "10.1063/1.478401",
      "volume": "110",
      "author": "Ernzerhof M.",
      "year": "1999",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref64/cit64a",
      "doi-asserted-by": "crossref",
      "first-page": "2175",
      "DOI": "10.1016/j.cpc.2009.06.022",
      "volume": "180",
      "author": "Blum V.",
      "year": "2009",
      "journal-title": "Comput. Phys. Commun."
    },
    {
      "key": "ref64/cit64b",
      "unstructured": "FHI-aims\u2013Theory Department\u2013Fritz-Haber Institute Berlin;http://www.fhi-berlin.mpg.de/aims/."
    },
    {
      "key": "ref65/cit65",
      "doi-asserted-by": "crossref",
      "first-page": "8367",
      "DOI": "10.1016/j.jcp.2009.08.008",
      "volume": "228",
      "author": "Havu V.",
      "year": "2009",
      "journal-title": "J. Comput. Phys."
    },
    {
      "key": "ref67/cit67",
      "doi-asserted-by": "crossref",
      "first-page": "036104",
      "DOI": "10.1103/PhysRevLett.94.036104",
      "volume": "94",
      "author": "Behler J.",
      "year": "2005",
      "journal-title": "Phys. Rev. Lett."
    },
    {
      "key": "ref68/cit68",
      "doi-asserted-by": "crossref",
      "first-page": "115409",
      "DOI": "10.1103/PhysRevB.75.115409",
      "volume": "75",
      "author": "Behler J.",
      "year": "2007",
      "journal-title": "Phys. Rev. B"
    },
    {
      "key": "ref69/cit69",
      "doi-asserted-by": "crossref",
      "first-page": "4534",
      "DOI": "10.1021/ja058420h",
      "volume": "128",
      "author": "Sienkiewicz A.",
      "year": "2006",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref70/cit70",
      "doi-asserted-by": "crossref",
      "first-page": "8255",
      "DOI": "10.1021/ja980962u",
      "volume": "120",
      "author": "Bohle D. S.",
      "year": "1998",
      "journal-title": "J. Am. Chem. Soc."
    },
    {
      "key": "ref71/cit71",
      "doi-asserted-by": "crossref",
      "first-page": "174102",
      "DOI": "10.1063/1.2378830",
      "volume": "125",
      "author": "Rong C.",
      "year": "2006",
      "journal-title": "J. Chem. Phys."
    },
    {
      "key": "ref72/cit72",
      "doi-asserted-by": "crossref",
      "first-page": "165",
      "DOI": "10.1007/s00339-008-5005-1",
      "volume": "95",
      "author": "Marom N.",
      "year": "2009",
      "journal-title": "Appl. Phys. A: Mater. Sci. Process."
    },
    {
      "key": "ref75/cit75",
      "doi-asserted-by": "crossref",
      "first-page": "1660",
      "DOI": "10.1016/j.jinorgbio.2008.04.001",
      "volume": "102",
      "author": "de Villiers K. A.",
      "year": "2008",
      "journal-title": "J. Inorg. Biochem."
    }
  ],
  "container-title": "Crystal Growth &amp; Design",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/cg200409d",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        4,
        13
      ]
    ],
    "date-time": "2023-04-13T13:02:25Z",
    "timestamp": 1681390945000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/cg200409d"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2011,
        7,
        6
      ]
    ]
  },
  "references-count": 75,
  "journal-issue": {
    "issue": "8",
    "published-print": {
      "date-parts": [
        [
          2011,
          8,
          3
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/cg200409d"
  ],
  "URL": "http://dx.doi.org/10.1021/cg200409d",
  "relation": {},
  "ISSN": [
    "1528-7483",
    "1528-7505"
  ],
  "subject": [],
  "container-title-short": "Crystal Growth &amp; Design",
  "published": {
    "date-parts": [
      [
        2011,
        7,
        6
      ]
    ]
  }
}