DOI: 10.1371/journal.pone.0171501. Organic materials database: An open-access online database for data mining

Organic materials database: An open-access online database for data mining

10.1371/journal.pone.0171501

Crossref journal-article

Public Library of Science (PLoS)

PLOS ONE (340)

Bibliography

Borysov, S. S., Geilhufe, R. M., & Balatsky, A. V. (2017). Organic materials database: An open-access online database for data mining. PLOS ONE, 12(2), e0171501.

Authors 3

Stanislav S. Borysov (first)
R. Matthias Geilhufe (additional)
Alexander V. Balatsky (additional)

References 69 Referenced 92

10.1103/PhysRev.136.B864 / Phys Rev / Inhomogeneous Electron Gas by P Hohenberg (1964)
10.1103/PhysRev.140.A1133 / Phys Rev / Self-Consistent Equations Including Exchange and Correlation Effects by W Kohn (1965)
10.1103/RevModPhys.87.897 / Rev Mod Phys / Density functional theory: Its origins, rise to prominence, and future by RO Jones (2015)
{'issue': '39', 'key': 'ref4', 'first-page': '395502', 'article-title': 'QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials', 'volume': '21', 'author': 'P Giannozzi', 'year': '2009', 'journal-title': 'Journal of Physics: Condensed Matter'} / Journal of Physics: Condensed Matter / QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials by P Giannozzi (2009)
{'issue': '9', 'key': 'ref5', 'first-page': '096501', 'article-title': 'Calculating condensed matter properties using the KKR-Green’s function method—recent developments and applications', 'volume': '74', 'author': 'H Ebert', 'year': '2011', 'journal-title': 'Calculating condensed matter properties using the KKR-Green’s function method—recent developments and applications'} / Calculating condensed matter properties using the KKR-Green’s function method—recent developments and applications / Calculating condensed matter properties using the KKR-Green’s function method—recent developments and applications by H Ebert (2011)
{'issue': '38', 'key': 'ref6', 'first-page': '8587', 'article-title': 'Ab initio angle-resolved photoemission in multiple-scattering formulation', 'volume': '13', 'author': 'M Lüders', 'year': '2001', 'journal-title': 'Ab initio angle-resolved photoemission in multiple-scattering formulation'} / Ab initio angle-resolved photoemission in multiple-scattering formulation / Ab initio angle-resolved photoemission in multiple-scattering formulation by M Lüders (2001)
10.1103/PhysRevB.64.014107 / Physical Review B / Total-energy method based on the exact muffin-tin orbitals theory by L Vitos (2001)
10.1103/PhysRevB.54.11169 / Physical Review B / Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set by G Kresse (1996)
10.1126/science.aad3000 / Science / Reproducibility in density functional theory calculations of solids by K Lejaeghere (2016)
10.1103/PhysRevB.91.155105 / Physical Review B / Chromium point defects in hexagonal BaTiO 3: A comparative study of first-principles calculations and experiments by SK Nayak (2015)
{'issue': '3', 'key': 'ref11', 'first-page': '036001', 'article-title': 'The low-temperature magnetostructure and magnetic field response of Pr 0.9 Ca 0.1 MnO 3: the roles of Pr spins and magnetic phase separation', 'volume': '28', 'author': 'J Tikkanen', 'year': '2016', 'journal-title': 'Journal of Physics: Condensed Matter'} / Journal of Physics: Condensed Matter / The low-temperature magnetostructure and magnetic field response of Pr 0.9 Ca 0.1 MnO 3: the roles of Pr spins and magnetic phase separation by J Tikkanen (2016)
10.1016/S1369-7021(05)71123-8 / Materials Today / Materials informatics by K Rajan (2005)
10.1557/mrs2006.223 / MRS Bulletin / Materials Informatics by JR Rodgers (2006)
10.1088/0957-0233/16/1/039 / Measurement Science and Technology / High-throughput and data mining with ab initio methods by D Morgan (2005)
10.1016/j.commatsci.2011.02.023 / Computational Materials Science / A high-throughput infrastructure for density functional theory calculations by A Jain (2011)
10.1038/nmat3568 / Nature materials / The high-throughput highway to computational materials design by S Curtarolo (2013)
10.1016/j.commatsci.2012.02.005 / Computational Materials Science / AFLOW: An automatic framework for high-throughput materials discovery by S Curtarolo (2012)
10.1016/j.commatsci.2012.02.002 / Computational Materials Science / AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations by S Curtarolo (2012)
10.1016/j.commatsci.2008.07.016 / Computational Materials Science / Data mining and accelerated electronic structure theory as a tool in the search for new functional materials by C Ortiz (2009)
10.5539/apr.v6n4p31 / Applied Physics Research / Computational search for strong topological insulators: an exercise in data mining and electronic structure by M Klintenberg (2014)
10.1021/acs.chemmater.5b02026 / Chemistry of Materials / Prediction of Stable Nitride Perovskites by R Sarmiento-Pérez (2015)
10.1103/PhysRevLett.91.135503 / Phys Rev Lett / Predicting Crystal Structures with Data Mining of Quantum Calculations by S Curtarolo (2003)
10.1063/1.4812323 / APL Materials / The Materials Project: A materials genome approach to accelerating materials innovation by A Jain (2013)
10.1021/acs.jpcc.5b02950 / The Journal of Physical Chemistry C / Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides by FA Rasmussen (2015)
{'issue': '6', 'key': 'ref25', 'first-page': '391', 'article-title': 'Towards an order-N DFT method', 'volume': '99', 'author': 'CF Guerra', 'year': '1998', 'journal-title': 'Theoretical Chemistry Accounts'} / Theoretical Chemistry Accounts / Towards an order-N DFT method by CF Guerra (1998)
{'issue': '29', 'key': 'ref26', 'first-page': '294215', 'article-title': 'Towards a linear-scaling algorithm for electronic structure calculations with the tight-binding Korringa-Kohn-Rostoker Green function method', 'volume': '20', 'author': 'R Zeller', 'year': '2008', 'journal-title': 'Journal of Physics: Condensed Matter'} / Journal of Physics: Condensed Matter / Towards a linear-scaling algorithm for electronic structure calculations with the tight-binding Korringa-Kohn-Rostoker Green function method by R Zeller (2008)
10.1016/0927-0256(96)00008-0 / Computational Materials Science / Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set by G Kresse (1996)
10.1002/jcc.21057 / Journal of computational chemistry / Ab-initio simulations of materials using VASP: Density-functional theory and beyond by J Hafner (2008)
10.1103/PhysRevB.85.235103 / Phys Rev B / Massively parallel density functional calculations for thousands of atoms: KKRnano by A Thiess (2012)
10.1002/1521-3773(20010716)40:14<2581::AID-ANIE2581>3.0.CO;2-2 / Angewandte Chemie International Edition / “Synthetic Metals”: A Novel Role for Organic Polymers (Nobel Lecture) by AG MacDiarmid (2001)
10.1103/RevModPhys.78.973 / Rev Mod Phys / <italic>Colloquium</italic>: Electronic transport in single-crystal organic transistors by ME Gershenson (2006)
10.1557/JMR.2004.0252 / Journal of Materials Research / Organic solar cells: An overview by H Hoppe (2011)
{'key': 'ref33', 'article-title': 'Organic photovoltaics: concepts and realization', 'volume': 'vol. 60', 'author': 'CJ Brabec', 'year': '2013'} / Organic photovoltaics: concepts and realization by CJ Brabec (2013)
10.1103/PhysRevB.63.104518 / Phys Rev B / Tunneling spectroscopy on the organic superconductor <italic>κ</italic>-(BEDT-TTF)2Cu(NCS)2 using STM by T Arai (2001)
10.1143/JPSJ.77.114707 / Journal of the Physical Society of Japan / Direct Observation of d-Wave Superconducting Gap in <italic>κ</italic>-(BEDT-TTF)2Cu[N(CN)2]Br with Scanning Tunneling Microscopy by K Ichimura (2008)
10.1143/JPSJ.69.543 / Journal of the Physical Society of Japan / Transport Property of an Organic Conductor <italic>α</italic>-(BEDT-TTF) 2 I 3 under High Pressure-Discovery of a Novel Type of Conductor by N Tajima (2000)
10.1109/JPROC.2012.2190168 / Proceedings of the IEEE / Flexible Electronics: The Next Ubiquitous Platform by A Nathan (2012)
10.1146/annurev-bioeng-071811-150018 / Annual Review of Biomedical Engineering / Flexible and Stretchable Electronics for Biointegrated Devices by DH Kim (2012)
10.1093/nar/gkr900 / Nucleic Acids Research / Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration by S Gražulis (2012)
10.1107/S0021889809016690 / Journal of Applied Crystallography / Crystallography Open Database—an open-access collection of crystal structures by S Gražulis (2009)
10.1016/j.commatsci.2012.10.028 / Computational Materials Science / Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis by SP Ong (2013)
10.1107/S010876739101067X / Acta Crystallographica Section A / The crystallographic information file (CIF): a new standard archive file for crystallography by SR Hall (1991)
“Organometallics”;. <ext-link xmlns:xlink="http://www.w3.org/1999/xlink" ext-link-type="uri" xlink:href="http://pubs.acs.org/journal/orgnd7" xlink:type="simple">http://pubs.acs.org/journal/orgnd7</ext-link>.
“Organic Letters”;. <ext-link xmlns:xlink="http://www.w3.org/1999/xlink" ext-link-type="uri" xlink:href="http://pubs.acs.org/journal/orlef7" xlink:type="simple">http://pubs.acs.org/journal/orlef7</ext-link>.
“Journal of Organic Chemistry”;. <ext-link xmlns:xlink="http://www.w3.org/1999/xlink" ext-link-type="uri" xlink:href="http://pubs.acs.org/journal/joceah" xlink:type="simple">http://pubs.acs.org/journal/joceah</ext-link>.
“Organic & Biomolecular Chemistry”;. <ext-link xmlns:xlink="http://www.w3.org/1999/xlink" ext-link-type="uri" xlink:href="http://pubs.rsc.org/en/journals/journalissues/ob" xlink:type="simple">http://pubs.rsc.org/en/journals/journalissues/ob</ext-link>.
10.1103/PhysRevB.47.558 / Phys Rev B / <italic>Ab initio</italic> molecular dynamics for liquid metals by G Kresse (1993)
10.1103/PhysRevB.50.17953 / Physical Review B / Projector augmented-wave method by PE Blöchl (1994)
10.1103/PhysRevB.59.1758 / Physical Review B / From ultrasoft pseudopotentials to the projector augmented-wave method by G Kresse (1999)
10.1103/PhysRevB.41.7892 / Physical Review B / Soft self-consistent pseudopotentials in a generalized eigenvalue formalism by D Vanderbilt (1990)
{'issue': '40', 'key': 'ref51', 'first-page': '8245', 'article-title': 'Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements', 'volume': '6', 'author': 'G Kresse', 'year': '1994', 'journal-title': 'Journal of Physics: Condensed Matter'} / Journal of Physics: Condensed Matter / Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements by G Kresse (1994)
10.1103/PhysRevLett.77.3865 / Physical review letters / Generalized gradient approximation made simple by JP Perdew (1996)
10.1103/PhysRevB.13.5188 / Physical Review B / Special points for Brillouin-zone integrations by HJ Monkhorst (1976)
Git;. <ext-link xmlns:xlink="http://www.w3.org/1999/xlink" ext-link-type="uri" xlink:href="http://git-scm.com" xlink:type="simple">http://git-scm.com</ext-link>.
Highsoft AS;. <ext-link xmlns:xlink="http://www.w3.org/1999/xlink" ext-link-type="uri" xlink:href="http://highcharts.com" xlink:type="simple">http://highcharts.com</ext-link>.
{'first-page': '24', 'article-title': 'KDD', 'author': 'EJ Keogh', 'key': 'ref56'} / KDD by EJ Keogh
Ge X, Smyth P. Deformable Markov Model Templates for Time-series Pattern Matching. In: Proceedings of the Sixth ACM SIGKDD International Conference on Knowledge Discovery and Data Mining. KDD’00. New York, NY, USA: ACM; 2000. p. 81–90. Available from: <ext-link xmlns:xlink="http://www.w3.org/1999/xlink" ext-link-type="uri" xlink:href="http://doi.acm.org/10.1145/347090.347109" xlink:type="simple">http://doi.acm.org/10.1145/347090.347109</ext-link>. (10.1145/347090.347109)
10.1080/00018732.2014.927109 / Advances in Physics / Dirac materials by TO Wehling (2014)
10.1088/1468-6996/10/2/020301 / Science and Technology of Advanced Materials / Focus on Organic Conductors by S Uji (2009)
10.1103/PhysRevB.58.15548 / Physical Review B / Corrections to density-functional theory band gaps by KA Johnson (1998)
10.1103/PhysRevLett.105.196403 / Phys Rev Lett / Efficient Band Gap Prediction for Solids by MKY Chan (2010)
10.1103/PhysRevLett.51.597 / Phys Rev Lett / Density-Functional Theory of Excitation Spectra of Semiconductors: Application to Si by CS Wang (1983)
10.1103/PhysRevB.37.10159 / Phys Rev B / Self-energy operators and exchange-correlation potentials in semiconductors by RW Godby (1988)
Materials Project;. <ext-link xmlns:xlink="http://www.w3.org/1999/xlink" ext-link-type="uri" xlink:href="https://materialsproject.org/docs/calculations#Band_gaps" xlink:type="simple">https://materialsproject.org/docs/calculations#Band_gaps</ext-link>.
10.1103/PhysRev.139.A796 / Phys Rev / New Method for Calculating the One-Particle Green’s Function with Application to the Electron-Gas Problem by L Hedin (1965)
10.1063/1.2085170 / The Journal of Chemical Physics / Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional by J Heyd (2005)
10.1021/co200012w / ACS Combinatorial Science / High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials by W Setyawan (2011)
Geilhufe RM, Borysov SS, Bouhon A, Balatsky AV. Data Mining for 3D Organic Dirac Materials: Focus on Space Group #19. arXiv:161104316. 2016;. (10.1038/s41598-017-07374-7)
10.1103/PhysRevB.95.041103 / Physical Review B / Three-dimensional organic Dirac-line materials due to nonsymmorphic symmetry: A data mining approach by RM Geilhufe (2017)

Dates

Type	When
Created	8 years, 6 months ago (Feb. 9, 2017, 1:57 p.m.)
Deposited	2 years ago (Aug. 22, 2023, 12:59 a.m.)
Indexed	5 days, 23 hours ago (Aug. 19, 2025, 6:53 a.m.)
Issued	8 years, 6 months ago (Feb. 9, 2017)
Published	8 years, 6 months ago (Feb. 9, 2017)
Published Online	8 years, 6 months ago (Feb. 9, 2017)

Funders 4

Vetenskapsrådet 10.13039/501100004359
Region: Europe
gov (National government)
Labels2
1. Swedish Research Council
2. VR
Awards1
1. 638-2013-9243
Knut och Alice Wallenbergs Stiftelse (SE)
European Research Council 10.13039/501100000781
Region: Europe
gov (National government)
Labels1
1. ERC
Awards1
1. DM-321031
Villum Fonden (DK)
Awards1
1. 11744

BibTeX

@article{Borysov_2017, title={Organic materials database: An open-access online database for data mining}, volume={12}, ISSN={1932-6203}, url={http://dx.doi.org/10.1371/journal.pone.0171501}, DOI={10.1371/journal.pone.0171501}, number={2}, journal={PLOS ONE}, publisher={Public Library of Science (PLoS)}, author={Borysov, Stanislav S. and Geilhufe, R. Matthias and Balatsky, Alexander V.}, editor={Ostroverkhova, Oksana}, year={2017}, month=feb, pages={e0171501} }

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      "first-page": "B864",
      "DOI": "10.1103/PhysRev.136.B864",
      "article-title": "Inhomogeneous Electron Gas",
      "volume": "136",
      "author": "P Hohenberg",
      "year": "1964",
      "journal-title": "Phys Rev"
    },
    {
      "key": "ref2",
      "doi-asserted-by": "crossref",
      "first-page": "A1133",
      "DOI": "10.1103/PhysRev.140.A1133",
      "article-title": "Self-Consistent Equations Including Exchange and Correlation Effects",
      "volume": "140",
      "author": "W Kohn",
      "year": "1965",
      "journal-title": "Phys Rev"
    },
    {
      "key": "ref3",
      "doi-asserted-by": "crossref",
      "first-page": "897",
      "DOI": "10.1103/RevModPhys.87.897",
      "article-title": "Density functional theory: Its origins, rise to prominence, and future",
      "volume": "87",
      "author": "RO Jones",
      "year": "2015",
      "journal-title": "Rev Mod Phys"
    },
    {
      "issue": "39",
      "key": "ref4",
      "first-page": "395502",
      "article-title": "QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials",
      "volume": "21",
      "author": "P Giannozzi",
      "year": "2009",
      "journal-title": "Journal of Physics: Condensed Matter"
    },
    {
      "issue": "9",
      "key": "ref5",
      "first-page": "096501",
      "article-title": "Calculating condensed matter properties using the KKR-Green\u2019s function method\u2014recent developments and applications",
      "volume": "74",
      "author": "H Ebert",
      "year": "2011",
      "journal-title": "Calculating condensed matter properties using the KKR-Green\u2019s function method\u2014recent developments and applications"
    },
    {
      "issue": "38",
      "key": "ref6",
      "first-page": "8587",
      "article-title": "Ab initio angle-resolved photoemission in multiple-scattering formulation",
      "volume": "13",
      "author": "M L\u00fcders",
      "year": "2001",
      "journal-title": "Ab initio angle-resolved photoemission in multiple-scattering formulation"
    },
    {
      "issue": "1",
      "key": "ref7",
      "doi-asserted-by": "crossref",
      "first-page": "014107",
      "DOI": "10.1103/PhysRevB.64.014107",
      "article-title": "Total-energy method based on the exact muffin-tin orbitals theory",
      "volume": "64",
      "author": "L Vitos",
      "year": "2001",
      "journal-title": "Physical Review B"
    },
    {
      "issue": "16",
      "key": "ref8",
      "doi-asserted-by": "crossref",
      "first-page": "11169",
      "DOI": "10.1103/PhysRevB.54.11169",
      "article-title": "Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set",
      "volume": "54",
      "author": "G Kresse",
      "year": "1996",
      "journal-title": "Physical Review B"
    },
    {
      "issue": "6280",
      "key": "ref9",
      "doi-asserted-by": "crossref",
      "DOI": "10.1126/science.aad3000",
      "article-title": "Reproducibility in density functional theory calculations of solids",
      "volume": "351",
      "author": "K Lejaeghere",
      "year": "2016",
      "journal-title": "Science"
    },
    {
      "issue": "15",
      "key": "ref10",
      "doi-asserted-by": "crossref",
      "first-page": "155105",
      "DOI": "10.1103/PhysRevB.91.155105",
      "article-title": "Chromium point defects in hexagonal BaTiO 3: A comparative study of first-principles calculations and experiments",
      "volume": "91",
      "author": "SK Nayak",
      "year": "2015",
      "journal-title": "Physical Review B"
    },
    {
      "issue": "3",
      "key": "ref11",
      "first-page": "036001",
      "article-title": "The low-temperature magnetostructure and magnetic field response of Pr 0.9 Ca 0.1 MnO 3: the roles of Pr spins and magnetic phase separation",
      "volume": "28",
      "author": "J Tikkanen",
      "year": "2016",
      "journal-title": "Journal of Physics: Condensed Matter"
    },
    {
      "issue": "10",
      "key": "ref12",
      "doi-asserted-by": "crossref",
      "first-page": "38",
      "DOI": "10.1016/S1369-7021(05)71123-8",
      "article-title": "Materials informatics",
      "volume": "8",
      "author": "K Rajan",
      "year": "2005",
      "journal-title": "Materials Today"
    },
    {
      "key": "ref13",
      "doi-asserted-by": "crossref",
      "first-page": "975",
      "DOI": "10.1557/mrs2006.223",
      "article-title": "Materials Informatics",
      "volume": "31",
      "author": "JR Rodgers",
      "year": "2006",
      "journal-title": "MRS Bulletin"
    },
    {
      "issue": "1",
      "key": "ref14",
      "doi-asserted-by": "crossref",
      "first-page": "296",
      "DOI": "10.1088/0957-0233/16/1/039",
      "article-title": "High-throughput and data mining with ab initio methods",
      "volume": "16",
      "author": "D Morgan",
      "year": "2005",
      "journal-title": "Measurement Science and Technology"
    },
    {
      "issue": "8",
      "key": "ref15",
      "doi-asserted-by": "crossref",
      "first-page": "2295",
      "DOI": "10.1016/j.commatsci.2011.02.023",
      "article-title": "A high-throughput infrastructure for density functional theory calculations",
      "volume": "50",
      "author": "A Jain",
      "year": "2011",
      "journal-title": "Computational Materials Science"
    },
    {
      "issue": "3",
      "key": "ref16",
      "doi-asserted-by": "crossref",
      "first-page": "191",
      "DOI": "10.1038/nmat3568",
      "article-title": "The high-throughput highway to computational materials design",
      "volume": "12",
      "author": "S Curtarolo",
      "year": "2013",
      "journal-title": "Nature materials"
    },
    {
      "key": "ref17",
      "doi-asserted-by": "crossref",
      "first-page": "218",
      "DOI": "10.1016/j.commatsci.2012.02.005",
      "article-title": "AFLOW: An automatic framework for high-throughput materials discovery",
      "volume": "58",
      "author": "S Curtarolo",
      "year": "2012",
      "journal-title": "Computational Materials Science"
    },
    {
      "key": "ref18",
      "doi-asserted-by": "crossref",
      "first-page": "227",
      "DOI": "10.1016/j.commatsci.2012.02.002",
      "article-title": "AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations",
      "volume": "58",
      "author": "S Curtarolo",
      "year": "2012",
      "journal-title": "Computational Materials Science"
    },
    {
      "issue": "4",
      "key": "ref19",
      "doi-asserted-by": "crossref",
      "first-page": "1042",
      "DOI": "10.1016/j.commatsci.2008.07.016",
      "article-title": "Data mining and accelerated electronic structure theory as a tool in the search for new functional materials",
      "volume": "44",
      "author": "C Ortiz",
      "year": "2009",
      "journal-title": "Computational Materials Science"
    },
    {
      "issue": "4",
      "key": "ref20",
      "doi-asserted-by": "crossref",
      "first-page": "31",
      "DOI": "10.5539/apr.v6n4p31",
      "article-title": "Computational search for strong topological insulators: an exercise in data mining and electronic structure",
      "volume": "6",
      "author": "M Klintenberg",
      "year": "2014",
      "journal-title": "Applied Physics Research"
    },
    {
      "issue": "17",
      "key": "ref21",
      "doi-asserted-by": "crossref",
      "first-page": "5957",
      "DOI": "10.1021/acs.chemmater.5b02026",
      "article-title": "Prediction of Stable Nitride Perovskites",
      "volume": "27",
      "author": "R Sarmiento-P\u00e9rez",
      "year": "2015",
      "journal-title": "Chemistry of Materials"
    },
    {
      "key": "ref22",
      "doi-asserted-by": "crossref",
      "first-page": "135503",
      "DOI": "10.1103/PhysRevLett.91.135503",
      "article-title": "Predicting Crystal Structures with Data Mining of Quantum Calculations",
      "volume": "91",
      "author": "S Curtarolo",
      "year": "2003",
      "journal-title": "Phys Rev Lett"
    },
    {
      "issue": "1",
      "key": "ref23",
      "doi-asserted-by": "crossref",
      "first-page": "011002",
      "DOI": "10.1063/1.4812323",
      "article-title": "The Materials Project: A materials genome approach to accelerating materials innovation",
      "volume": "1",
      "author": "A Jain",
      "year": "2013",
      "journal-title": "APL Materials"
    },
    {
      "issue": "23",
      "key": "ref24",
      "doi-asserted-by": "crossref",
      "first-page": "13169",
      "DOI": "10.1021/acs.jpcc.5b02950",
      "article-title": "Computational 2D Materials Database: Electronic Structure of Transition-Metal Dichalcogenides and Oxides",
      "volume": "119",
      "author": "FA Rasmussen",
      "year": "2015",
      "journal-title": "The Journal of Physical Chemistry C"
    },
    {
      "issue": "6",
      "key": "ref25",
      "first-page": "391",
      "article-title": "Towards an order-N DFT method",
      "volume": "99",
      "author": "CF Guerra",
      "year": "1998",
      "journal-title": "Theoretical Chemistry Accounts"
    },
    {
      "issue": "29",
      "key": "ref26",
      "first-page": "294215",
      "article-title": "Towards a linear-scaling algorithm for electronic structure calculations with the tight-binding Korringa-Kohn-Rostoker Green function method",
      "volume": "20",
      "author": "R Zeller",
      "year": "2008",
      "journal-title": "Journal of Physics: Condensed Matter"
    },
    {
      "issue": "1",
      "key": "ref27",
      "doi-asserted-by": "crossref",
      "first-page": "15",
      "DOI": "10.1016/0927-0256(96)00008-0",
      "article-title": "Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set",
      "volume": "6",
      "author": "G Kresse",
      "year": "1996",
      "journal-title": "Computational Materials Science"
    },
    {
      "issue": "13",
      "key": "ref28",
      "doi-asserted-by": "crossref",
      "first-page": "2044",
      "DOI": "10.1002/jcc.21057",
      "article-title": "Ab-initio simulations of materials using VASP: Density-functional theory and beyond",
      "volume": "29",
      "author": "J Hafner",
      "year": "2008",
      "journal-title": "Journal of computational chemistry"
    },
    {
      "key": "ref29",
      "doi-asserted-by": "crossref",
      "first-page": "235103",
      "DOI": "10.1103/PhysRevB.85.235103",
      "article-title": "Massively parallel density functional calculations for thousands of atoms: KKRnano",
      "volume": "85",
      "author": "A Thiess",
      "year": "2012",
      "journal-title": "Phys Rev B"
    },
    {
      "issue": "14",
      "key": "ref30",
      "doi-asserted-by": "crossref",
      "first-page": "2581",
      "DOI": "10.1002/1521-3773(20010716)40:14<2581::AID-ANIE2581>3.0.CO;2-2",
      "article-title": "\u201cSynthetic Metals\u201d: A Novel Role for Organic Polymers (Nobel Lecture)",
      "volume": "40",
      "author": "AG MacDiarmid",
      "year": "2001",
      "journal-title": "Angewandte Chemie International Edition"
    },
    {
      "key": "ref31",
      "doi-asserted-by": "crossref",
      "first-page": "973",
      "DOI": "10.1103/RevModPhys.78.973",
      "article-title": "<italic>Colloquium</italic>: Electronic transport in single-crystal organic transistors",
      "volume": "78",
      "author": "ME Gershenson",
      "year": "2006",
      "journal-title": "Rev Mod Phys"
    },
    {
      "key": "ref32",
      "doi-asserted-by": "crossref",
      "first-page": "1924",
      "DOI": "10.1557/JMR.2004.0252",
      "article-title": "Organic solar cells: An overview",
      "volume": "19",
      "author": "H Hoppe",
      "year": "2011",
      "journal-title": "Journal of Materials Research"
    },
    {
      "key": "ref33",
      "article-title": "Organic photovoltaics: concepts and realization",
      "volume": "vol. 60",
      "author": "CJ Brabec",
      "year": "2013"
    },
    {
      "key": "ref34",
      "doi-asserted-by": "crossref",
      "first-page": "104518",
      "DOI": "10.1103/PhysRevB.63.104518",
      "article-title": "Tunneling spectroscopy on the organic superconductor <italic>\u03ba</italic>-(BEDT-TTF)<sub>2</sub>Cu(NCS)<sub>2</sub> using STM",
      "volume": "63",
      "author": "T Arai",
      "year": "2001",
      "journal-title": "Phys Rev B"
    },
    {
      "issue": "11",
      "key": "ref35",
      "doi-asserted-by": "crossref",
      "first-page": "114707",
      "DOI": "10.1143/JPSJ.77.114707",
      "article-title": "Direct Observation of d-Wave Superconducting Gap in <italic>\u03ba</italic>-(BEDT-TTF)<sub>2</sub>Cu[N(CN)<sub>2</sub>]Br with Scanning Tunneling Microscopy",
      "volume": "77",
      "author": "K Ichimura",
      "year": "2008",
      "journal-title": "Journal of the Physical Society of Japan"
    },
    {
      "issue": "2",
      "key": "ref36",
      "doi-asserted-by": "crossref",
      "first-page": "543",
      "DOI": "10.1143/JPSJ.69.543",
      "article-title": "Transport Property of an Organic Conductor <italic>\u03b1</italic>-(BEDT-TTF) 2 I 3 under High Pressure-Discovery of a Novel Type of Conductor",
      "volume": "69",
      "author": "N Tajima",
      "year": "2000",
      "journal-title": "Journal of the Physical Society of Japan"
    },
    {
      "issue": "Special Centennial Issue",
      "key": "ref37",
      "doi-asserted-by": "crossref",
      "first-page": "1486",
      "DOI": "10.1109/JPROC.2012.2190168",
      "article-title": "Flexible Electronics: The Next Ubiquitous Platform",
      "volume": "100",
      "author": "A Nathan",
      "year": "2012",
      "journal-title": "Proceedings of the IEEE"
    },
    {
      "issue": "1",
      "key": "ref38",
      "doi-asserted-by": "crossref",
      "first-page": "113",
      "DOI": "10.1146/annurev-bioeng-071811-150018",
      "article-title": "Flexible and Stretchable Electronics for Biointegrated Devices",
      "volume": "14",
      "author": "DH Kim",
      "year": "2012",
      "journal-title": "Annual Review of Biomedical Engineering"
    },
    {
      "issue": "D1",
      "key": "ref39",
      "doi-asserted-by": "crossref",
      "first-page": "D420",
      "DOI": "10.1093/nar/gkr900",
      "article-title": "Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration",
      "volume": "40",
      "author": "S Gra\u017eulis",
      "year": "2012",
      "journal-title": "Nucleic Acids Research"
    },
    {
      "issue": "4",
      "key": "ref40",
      "doi-asserted-by": "crossref",
      "first-page": "726",
      "DOI": "10.1107/S0021889809016690",
      "article-title": "Crystallography Open Database\u2014an open-access collection of crystal structures",
      "volume": "42",
      "author": "S Gra\u017eulis",
      "year": "2009",
      "journal-title": "Journal of Applied Crystallography"
    },
    {
      "key": "ref41",
      "doi-asserted-by": "crossref",
      "first-page": "314",
      "DOI": "10.1016/j.commatsci.2012.10.028",
      "article-title": "Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis",
      "volume": "68",
      "author": "SP Ong",
      "year": "2013",
      "journal-title": "Computational Materials Science"
    },
    {
      "issue": "6",
      "key": "ref42",
      "doi-asserted-by": "crossref",
      "first-page": "655",
      "DOI": "10.1107/S010876739101067X",
      "article-title": "The crystallographic information file (CIF): a new standard archive file for crystallography",
      "volume": "47",
      "author": "SR Hall",
      "year": "1991",
      "journal-title": "Acta Crystallographica Section A"
    },
    {
      "key": "ref43",
      "unstructured": "\u201cOrganometallics\u201d;. <ext-link xmlns:xlink=\"http://www.w3.org/1999/xlink\" ext-link-type=\"uri\" xlink:href=\"http://pubs.acs.org/journal/orgnd7\" xlink:type=\"simple\">http://pubs.acs.org/journal/orgnd7</ext-link>."
    },
    {
      "key": "ref44",
      "unstructured": "\u201cOrganic Letters\u201d;. <ext-link xmlns:xlink=\"http://www.w3.org/1999/xlink\" ext-link-type=\"uri\" xlink:href=\"http://pubs.acs.org/journal/orlef7\" xlink:type=\"simple\">http://pubs.acs.org/journal/orlef7</ext-link>."
    },
    {
      "key": "ref45",
      "unstructured": "\u201cJournal of Organic Chemistry\u201d;. <ext-link xmlns:xlink=\"http://www.w3.org/1999/xlink\" ext-link-type=\"uri\" xlink:href=\"http://pubs.acs.org/journal/joceah\" xlink:type=\"simple\">http://pubs.acs.org/journal/joceah</ext-link>."
    },
    {
      "key": "ref46",
      "unstructured": "\u201cOrganic &amp; Biomolecular Chemistry\u201d;. <ext-link xmlns:xlink=\"http://www.w3.org/1999/xlink\" ext-link-type=\"uri\" xlink:href=\"http://pubs.rsc.org/en/journals/journalissues/ob\" xlink:type=\"simple\">http://pubs.rsc.org/en/journals/journalissues/ob</ext-link>."
    },
    {
      "key": "ref47",
      "doi-asserted-by": "crossref",
      "first-page": "558",
      "DOI": "10.1103/PhysRevB.47.558",
      "article-title": "<italic>Ab initio</italic> molecular dynamics for liquid metals",
      "volume": "47",
      "author": "G Kresse",
      "year": "1993",
      "journal-title": "Phys Rev B"
    },
    {
      "issue": "24",
      "key": "ref48",
      "doi-asserted-by": "crossref",
      "first-page": "17953",
      "DOI": "10.1103/PhysRevB.50.17953",
      "article-title": "Projector augmented-wave method",
      "volume": "50",
      "author": "PE Bl\u00f6chl",
      "year": "1994",
      "journal-title": "Physical Review B"
    },
    {
      "issue": "3",
      "key": "ref49",
      "doi-asserted-by": "crossref",
      "first-page": "1758",
      "DOI": "10.1103/PhysRevB.59.1758",
      "article-title": "From ultrasoft pseudopotentials to the projector augmented-wave method",
      "volume": "59",
      "author": "G Kresse",
      "year": "1999",
      "journal-title": "Physical Review B"
    },
    {
      "issue": "11",
      "key": "ref50",
      "doi-asserted-by": "crossref",
      "first-page": "7892",
      "DOI": "10.1103/PhysRevB.41.7892",
      "article-title": "Soft self-consistent pseudopotentials in a generalized eigenvalue formalism",
      "volume": "41",
      "author": "D Vanderbilt",
      "year": "1990",
      "journal-title": "Physical Review B"
    },
    {
      "issue": "40",
      "key": "ref51",
      "first-page": "8245",
      "article-title": "Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements",
      "volume": "6",
      "author": "G Kresse",
      "year": "1994",
      "journal-title": "Journal of Physics: Condensed Matter"
    },
    {
      "issue": "18",
      "key": "ref52",
      "doi-asserted-by": "crossref",
      "first-page": "3865",
      "DOI": "10.1103/PhysRevLett.77.3865",
      "article-title": "Generalized gradient approximation made simple",
      "volume": "77",
      "author": "JP Perdew",
      "year": "1996",
      "journal-title": "Physical review letters"
    },
    {
      "issue": "12",
      "key": "ref53",
      "doi-asserted-by": "crossref",
      "first-page": "5188",
      "DOI": "10.1103/PhysRevB.13.5188",
      "article-title": "Special points for Brillouin-zone integrations",
      "volume": "13",
      "author": "HJ Monkhorst",
      "year": "1976",
      "journal-title": "Physical Review B"
    },
    {
      "key": "ref54",
      "unstructured": "Git;. <ext-link xmlns:xlink=\"http://www.w3.org/1999/xlink\" ext-link-type=\"uri\" xlink:href=\"http://git-scm.com\" xlink:type=\"simple\">http://git-scm.com</ext-link>."
    },
    {
      "key": "ref55",
      "unstructured": "Highsoft AS;. <ext-link xmlns:xlink=\"http://www.w3.org/1999/xlink\" ext-link-type=\"uri\" xlink:href=\"http://highcharts.com\" xlink:type=\"simple\">http://highcharts.com</ext-link>."
    },
    {
      "first-page": "24",
      "article-title": "KDD",
      "author": "EJ Keogh",
      "key": "ref56"
    },
    {
      "key": "ref57",
      "doi-asserted-by": "crossref",
      "unstructured": "Ge X, Smyth P. Deformable Markov Model Templates for Time-series Pattern Matching. In: Proceedings of the Sixth ACM SIGKDD International Conference on Knowledge Discovery and Data Mining. KDD\u201900. New York, NY, USA: ACM; 2000. p. 81\u201390. Available from: <ext-link xmlns:xlink=\"http://www.w3.org/1999/xlink\" ext-link-type=\"uri\" xlink:href=\"http://doi.acm.org/10.1145/347090.347109\" xlink:type=\"simple\">http://doi.acm.org/10.1145/347090.347109</ext-link>.",
      "DOI": "10.1145/347090.347109"
    },
    {
      "issue": "1",
      "key": "ref58",
      "doi-asserted-by": "crossref",
      "first-page": "1",
      "DOI": "10.1080/00018732.2014.927109",
      "article-title": "Dirac materials",
      "volume": "63",
      "author": "TO Wehling",
      "year": "2014",
      "journal-title": "Advances in Physics"
    },
    {
      "issue": "2",
      "key": "ref59",
      "doi-asserted-by": "crossref",
      "first-page": "020301",
      "DOI": "10.1088/1468-6996/10/2/020301",
      "article-title": "Focus on Organic Conductors",
      "volume": "10",
      "author": "S Uji",
      "year": "2009",
      "journal-title": "Science and Technology of Advanced Materials"
    },
    {
      "issue": "23",
      "key": "ref60",
      "doi-asserted-by": "crossref",
      "first-page": "15548",
      "DOI": "10.1103/PhysRevB.58.15548",
      "article-title": "Corrections to density-functional theory band gaps",
      "volume": "58",
      "author": "KA Johnson",
      "year": "1998",
      "journal-title": "Physical Review B"
    },
    {
      "key": "ref61",
      "doi-asserted-by": "crossref",
      "first-page": "196403",
      "DOI": "10.1103/PhysRevLett.105.196403",
      "article-title": "Efficient Band Gap Prediction for Solids",
      "volume": "105",
      "author": "MKY Chan",
      "year": "2010",
      "journal-title": "Phys Rev Lett"
    },
    {
      "key": "ref62",
      "doi-asserted-by": "crossref",
      "first-page": "597",
      "DOI": "10.1103/PhysRevLett.51.597",
      "article-title": "Density-Functional Theory of Excitation Spectra of Semiconductors: Application to Si",
      "volume": "51",
      "author": "CS Wang",
      "year": "1983",
      "journal-title": "Phys Rev Lett"
    },
    {
      "key": "ref63",
      "doi-asserted-by": "crossref",
      "first-page": "10159",
      "DOI": "10.1103/PhysRevB.37.10159",
      "article-title": "Self-energy operators and exchange-correlation potentials in semiconductors",
      "volume": "37",
      "author": "RW Godby",
      "year": "1988",
      "journal-title": "Phys Rev B"
    },
    {
      "key": "ref64",
      "unstructured": "Materials Project;. <ext-link xmlns:xlink=\"http://www.w3.org/1999/xlink\" ext-link-type=\"uri\" xlink:href=\"https://materialsproject.org/docs/calculations#Band_gaps\" xlink:type=\"simple\">https://materialsproject.org/docs/calculations#Band_gaps</ext-link>."
    },
    {
      "key": "ref65",
      "doi-asserted-by": "crossref",
      "first-page": "A796",
      "DOI": "10.1103/PhysRev.139.A796",
      "article-title": "New Method for Calculating the One-Particle Green\u2019s Function with Application to the Electron-Gas Problem",
      "volume": "139",
      "author": "L Hedin",
      "year": "1965",
      "journal-title": "Phys Rev"
    },
    {
      "issue": "17",
      "key": "ref66",
      "doi-asserted-by": "crossref",
      "first-page": "174101",
      "DOI": "10.1063/1.2085170",
      "article-title": "Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional",
      "volume": "123",
      "author": "J Heyd",
      "year": "2005",
      "journal-title": "The Journal of Chemical Physics"
    },
    {
      "issue": "4",
      "key": "ref67",
      "doi-asserted-by": "crossref",
      "first-page": "382",
      "DOI": "10.1021/co200012w",
      "article-title": "High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials",
      "volume": "13",
      "author": "W Setyawan",
      "year": "2011",
      "journal-title": "ACS Combinatorial Science"
    },
    {
      "key": "ref68",
      "doi-asserted-by": "crossref",
      "unstructured": "Geilhufe RM, Borysov SS, Bouhon A, Balatsky AV. Data Mining for 3D Organic Dirac Materials: Focus on Space Group #19. arXiv:161104316. 2016;.",
      "DOI": "10.1038/s41598-017-07374-7"
    },
    {
      "issue": "4",
      "key": "ref69",
      "doi-asserted-by": "crossref",
      "first-page": "041103",
      "DOI": "10.1103/PhysRevB.95.041103",
      "article-title": "Three-dimensional organic Dirac-line materials due to nonsymmorphic symmetry: A data mining approach",
      "volume": "95",
      "author": "RM Geilhufe",
      "year": "2017",
      "journal-title": "Physical Review B"
    }
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