DOI: 10.1002/wcms.1224. Innovation and discovery of graphene‐like materials via density‐functional theory computations

Innovation and discovery of graphene‐like materials via density‐functional theory computations

10.1002/wcms.1224

Crossref journal-article

Wiley

WIREs Computational Molecular Science (311)

Abstract

Inspired by the intensive studies of graphene, scientists have put extraordinary efforts in exploring properties and phenomena involving noncarbon graphene‐like two‐dimensional (2D) nanomaterials, particularly those only consisting of single layers or few layers. Experimentally, many graphene‐like 2D structures have been fabricated from a large variety of layered and nonlayered materials. These graphene‐like structures have already shown exceptional properties, which will offer new breakthroughs and innovative opportunities in nanomaterials science. Theoretically, density‐functional theory (DFT) computations offer a powerful tool to investigate the electronic structure (principally the ground state) of nanomaterials, to predict their intrinsic properties, assist in characterization, and rationalization of experimental findings, as well as explore their potential applications. By DFT computations, many graphene‐like materials have been explored and designed, and fantastic properties are disclosed. In this review, we present the recent computational progress in discovering the intrinsic structural, electronic, and magnetic properties of several important and representative graphene‐like 2D nanomaterials, as well as identifying their potential applications. The highlighted graphene‐like structures include layered van der Waals (vdW) materials (h‐BN, MoS2, α‐MoO3, and V2O5), graphitic‐like ZnO, MXenes (metal carbides or carbonitrides), the not‐yet‐synthesized B2C, SiC2, BSi3, arsenene and antimonene, and single‐layer coordination polymers ([Cu2Br(IN)2]n (IN = isonicotinato), Fe‐phthalocyanine, and nickel bis(dithiolene)). WIREs Comput Mol Sci 2015, 5:360–379. doi: 10.1002/wcms.1224This article is categorized under: Structure and Mechanism > Computational Materials Science

Bibliography

Tang, Q., Zhou, Z., & Chen, Z. (2015). Innovation and discovery of grapheneâlike materials via densityâfunctional theory computations. WIREs Computational Molecular Science, 5(5), 360â379. Portico.

Authors 3

Qing Tang (first)
Zhen Zhou (additional)
Zhongfang Chen (additional)

References 108 Referenced 177

Dates

Type	When
Created	10 years ago (Aug. 18, 2015, 10:27 a.m.)
Deposited	1 year, 11 months ago (Sept. 25, 2023, 2:03 a.m.)
Indexed	5 days, 6 hours ago (Aug. 27, 2025, 11:48 a.m.)
Issued	10 years ago (Aug. 18, 2015)
Published	10 years ago (Aug. 18, 2015)
Published Online	10 years ago (Aug. 18, 2015)
Published Print	10 years ago (Sept. 1, 2015)

Funders 2

National Natural Science Foundation of China 10.13039/501100001809
Region: Asia
gov (National government)
Labels11
1. Chinese National Science Foundation
2. Natural Science Foundation of China
3. National Science Foundation of China
4. NNSF of China
5. NSF of China
6. 国家自然科学基金委员会
7. National Nature Science Foundation of China
8. Guójiā Zìrán Kēxué Jījīn Wěiyuánhuì
9. NSFC
10. NNSF
11. NNSFC
Awards1
1. 21273118
National Science Foundation 10.13039/100000001
Region: Americas
gov (National government)
Labels4
1. U.S. National Science Foundation
2. NSF
3. US NSF
4. USA NSF
Awards1
1. Grant EPS‐1010094

BibTeX

@article{Tang_2015, title={Innovation and discovery of graphene‐like materials via density‐functional theory computations}, volume={5}, ISSN={1759-0884}, url={http://dx.doi.org/10.1002/wcms.1224}, DOI={10.1002/wcms.1224}, number={5}, journal={WIREs Computational Molecular Science}, publisher={Wiley}, author={Tang, Qing and Zhou, Zhen and Chen, Zhongfang}, year={2015}, month=aug, pages={360–379} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        27
      ]
    ],
    "date-time": "2025-08-27T15:48:25Z",
    "timestamp": 1756309705174
  },
  "reference-count": 108,
  "publisher": "Wiley",
  "issue": "5",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            2015,
            8,
            18
          ]
        ],
        "date-time": "2015-08-18T00:00:00Z",
        "timestamp": 1439856000000
      },
      "content-version": "vor",
      "delay-in-days": 0,
      "URL": "http://onlinelibrary.wiley.com/termsAndConditions#vor"
    }
  ],
  "funder": [
    {
      "DOI": "10.13039/501100001809",
      "name": "National Natural Science Foundation of China",
      "doi-asserted-by": "publisher",
      "award": [
        "21273118"
      ],
      "id": [
        {
          "id": "10.13039/501100001809",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    },
    {
      "DOI": "10.13039/100000001",
      "name": "National Science Foundation",
      "doi-asserted-by": "publisher",
      "award": [
        "Grant EPS\u20101010094"
      ],
      "id": [
        {
          "id": "10.13039/100000001",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    }
  ],
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2015,
        9
      ]
    ]
  },
  "abstract": "<jats:p>Inspired by the intensive studies of graphene, scientists have put extraordinary efforts in exploring properties and phenomena involving noncarbon graphene\u2010like two\u2010dimensional (2D) nanomaterials, particularly those only consisting of single layers or few layers. Experimentally, many graphene\u2010like 2D structures have been fabricated from a large variety of layered and nonlayered materials. These graphene\u2010like structures have already shown exceptional properties, which will offer new breakthroughs and innovative opportunities in nanomaterials science. Theoretically, density\u2010functional theory (DFT) computations offer a powerful tool to investigate the electronic structure (principally the ground state) of nanomaterials, to predict their intrinsic properties, assist in characterization, and rationalization of experimental findings, as well as explore their potential applications. By DFT computations, many graphene\u2010like materials have been explored and designed, and fantastic properties are disclosed. In this review, we present the recent computational progress in discovering the intrinsic structural, electronic, and magnetic properties of several important and representative graphene\u2010like 2D nanomaterials, as well as identifying their potential applications. The highlighted graphene\u2010like structures include layered van der Waals (vdW) materials (<jats:italic>h</jats:italic>\u2010BN, MoS<jats:sub>2</jats:sub>, <jats:italic>\u03b1</jats:italic>\u2010MoO<jats:sub>3</jats:sub>, and V<jats:sub>2</jats:sub>O<jats:sub>5</jats:sub>), graphitic\u2010like ZnO, MXenes (metal carbides or carbonitrides), the not\u2010yet\u2010synthesized B<jats:sub>2</jats:sub>C, SiC<jats:sub>2</jats:sub>, BSi<jats:sub>3</jats:sub>, arsenene and antimonene, and single\u2010layer coordination polymers ([Cu<jats:sub>2</jats:sub>Br(IN)<jats:sub>2</jats:sub>]<jats:italic><jats:sub>n</jats:sub></jats:italic> (IN = isonicotinato), Fe\u2010phthalocyanine, and nickel bis(dithiolene)). <jats:italic>WIREs Comput Mol Sci</jats:italic> 2015, 5:360\u2013379. doi: 10.1002/wcms.1224</jats:p><jats:p>This article is categorized under:\n<jats:list list-type=\"explicit-label\">\n<jats:list-item><jats:p>Structure and Mechanism &gt; Computational Materials Science</jats:p></jats:list-item>\n</jats:list></jats:p>",
  "DOI": "10.1002/wcms.1224",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2015,
        8,
        18
      ]
    ],
    "date-time": "2015-08-18T14:27:40Z",
    "timestamp": 1439908060000
  },
  "page": "360-379",
  "source": "Crossref",
  "is-referenced-by-count": 177,
  "title": "Innovation and discovery of graphene\u2010like materials via density\u2010functional theory computations",
  "prefix": "10.1002",
  "volume": "5",
  "author": [
    {
      "given": "Qing",
      "family": "Tang",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Computational Centre for Molecular Science, Institute of New Energy Material Chemistry, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), School of Materials Science and Engineering, National Institute of Advanced Materials Nankai University  Tianjin PR China"
        }
      ]
    },
    {
      "given": "Zhen",
      "family": "Zhou",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Computational Centre for Molecular Science, Institute of New Energy Material Chemistry, Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), School of Materials Science and Engineering, National Institute of Advanced Materials Nankai University  Tianjin PR China"
        }
      ]
    },
    {
      "given": "Zhongfang",
      "family": "Chen",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, Institute for Functional Nanomaterials University of Puerto Rico  San Juan PR USA"
        }
      ]
    }
  ],
  "member": "311",
  "published-online": {
    "date-parts": [
      [
        2015,
        8,
        18
      ]
    ]
  },
  "reference": [
    {
      "key": "e_1_2_9_2_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1126/science.1102896"
    },
    {
      "key": "e_1_2_9_3_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/j.pmatsci.2013.04.003"
    },
    {
      "key": "e_1_2_9_4_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/cr300263a"
    },
    {
      "key": "e_1_2_9_5_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/nn4022422"
    },
    {
      "key": "e_1_2_9_6_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/c3tc00710c"
    },
    {
      "key": "e_1_2_9_7_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/C4CS00102H"
    },
    {
      "key": "e_1_2_9_8_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/nn400280c"
    },
    {
      "key": "e_1_2_9_9_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/j.pmatsci.2015.02.002"
    },
    {
      "key": "e_1_2_9_10_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ct900388x"
    },
    {
      "key": "e_1_2_9_11_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp2067205"
    },
    {
      "key": "e_1_2_9_12_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja908475v"
    },
    {
      "key": "e_1_2_9_13_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.96.066102"
    },
    {
      "key": "e_1_2_9_14_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/nl803758s"
    },
    {
      "key": "e_1_2_9_15_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja107711m"
    },
    {
      "key": "e_1_2_9_16_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.99.026102"
    },
    {
      "key": "e_1_2_9_17_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja1058026"
    },
    {
      "key": "e_1_2_9_18_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.54.11169"
    },
    {
      "key": "e_1_2_9_19_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1316015"
    },
    {
      "key": "e_1_2_9_20_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.77.3865"
    },
    {
      "key": "e_1_2_9_21_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.45.566"
    },
    {
      "key": "e_1_2_9_22_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1564060"
    },
    {
      "key": "e_1_2_9_23_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.107.216806"
    },
    {
      "key": "e_1_2_9_24_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/jcc.20495"
    },
    {
      "key": "e_1_2_9_25_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.3079822"
    },
    {
      "key": "e_1_2_9_26_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.3382344"
    },
    {
      "key": "e_1_2_9_27_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.71.035105"
    },
    {
      "key": "e_1_2_9_28_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1126/science.1194975"
    },
    {
      "key": "e_1_2_9_29_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/adma.201203346"
    },
    {
      "key": "e_1_2_9_30_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/nmat1134"
    },
    {
      "key": "e_1_2_9_31_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/nphoton.2009.167"
    },
    {
      "key": "e_1_2_9_32_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/nl061594s"
    },
    {
      "key": "e_1_2_9_33_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/adma.200900323"
    },
    {
      "key": "e_1_2_9_34_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/nnano.2010.172"
    },
    {
      "key": "e_1_2_9_35_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/nl3002205"
    },
    {
      "key": "e_1_2_9_36_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/nl103251m"
    },
    {
      "key": "e_1_2_9_37_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/nl2014857"
    },
    {
      "key": "e_1_2_9_38_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/anie.201209597"
    },
    {
      "key": "e_1_2_9_39_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/nl080745j"
    },
    {
      "key": "e_1_2_9_40_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp2015269"
    },
    {
      "key": "e_1_2_9_41_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp8079827"
    },
    {
      "key": "e_1_2_9_42_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.102.195505"
    },
    {
      "key": "e_1_2_9_43_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/am201435z"
    },
    {
      "key": "e_1_2_9_44_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/cphc.201300141"
    },
    {
      "key": "e_1_2_9_45_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/C4NR00008K"
    },
    {
      "key": "e_1_2_9_46_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/nl903868w"
    },
    {
      "key": "e_1_2_9_47_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/nnano.2010.279"
    },
    {
      "key": "e_1_2_9_48_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/nn2024557"
    },
    {
      "key": "e_1_2_9_49_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/nn203715c"
    },
    {
      "key": "e_1_2_9_50_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja805545x"
    },
    {
      "key": "e_1_2_9_51_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1140/epjb/e2011-20456-7"
    },
    {
      "key": "e_1_2_9_52_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp307124d"
    },
    {
      "key": "e_1_2_9_53_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/nn301320r"
    },
    {
      "key": "e_1_2_9_54_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp2000442"
    },
    {
      "key": "e_1_2_9_55_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.109.035503"
    },
    {
      "key": "e_1_2_9_56_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/smll.201201224"
    },
    {
      "key": "e_1_2_9_57_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jz300792n"
    },
    {
      "key": "e_1_2_9_58_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp410969u"
    },
    {
      "key": "e_1_2_9_59_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/C4TA04340E"
    },
    {
      "key": "e_1_2_9_60_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/b819629j"
    },
    {
      "key": "e_1_2_9_61_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/asia.201300470"
    },
    {
      "key": "e_1_2_9_62_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/nn403241f"
    },
    {
      "key": "e_1_2_9_63_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp9017212"
    },
    {
      "key": "e_1_2_9_64_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/c3nr33009e"
    },
    {
      "key": "e_1_2_9_65_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/cm702942y"
    },
    {
      "key": "e_1_2_9_66_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp204174p"
    },
    {
      "key": "e_1_2_9_67_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.83.045423"
    },
    {
      "key": "e_1_2_9_68_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/C2NR33422D"
    },
    {
      "key": "e_1_2_9_69_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/c3cp51167g"
    },
    {
      "key": "e_1_2_9_70_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.2916828"
    },
    {
      "key": "e_1_2_9_71_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/am100467j"
    },
    {
      "key": "e_1_2_9_72_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.3442908"
    },
    {
      "key": "e_1_2_9_73_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp109829c"
    },
    {
      "key": "e_1_2_9_74_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/am201271j"
    },
    {
      "key": "e_1_2_9_75_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/adma.201102306"
    },
    {
      "key": "e_1_2_9_76_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/nn204153h"
    },
    {
      "key": "e_1_2_9_77_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja405735d"
    },
    {
      "key": "e_1_2_9_78_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja308463r"
    },
    {
      "key": "e_1_2_9_79_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/adma.201304138"
    },
    {
      "key": "e_1_2_9_80_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/adfm.201202502"
    },
    {
      "key": "e_1_2_9_81_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja501520b"
    },
    {
      "key": "e_1_2_9_82_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/ncomms2664"
    },
    {
      "key": "e_1_2_9_83_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1126/science.1241488"
    },
    {
      "key": "e_1_2_9_84_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/nature13970"
    },
    {
      "key": "e_1_2_9_85_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/c3cc44428g"
    },
    {
      "key": "e_1_2_9_86_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp409585v"
    },
    {
      "key": "e_1_2_9_87_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/cm500641a"
    },
    {
      "key": "e_1_2_9_88_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja500506k"
    },
    {
      "key": "e_1_2_9_89_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/am501144q"
    },
    {
      "key": "e_1_2_9_90_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp500861n"
    },
    {
      "key": "e_1_2_9_91_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/nn503921j"
    },
    {
      "key": "e_1_2_9_92_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja512820k"
    },
    {
      "key": "e_1_2_9_93_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja00719a044"
    },
    {
      "key": "e_1_2_9_94_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/c2nr12018f"
    },
    {
      "key": "e_1_2_9_95_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.3583465"
    },
    {
      "key": "e_1_2_9_96_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/j.jssc.2012.02.032"
    },
    {
      "key": "e_1_2_9_97_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp507011p"
    },
    {
      "key": "e_1_2_9_98_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp503597n"
    },
    {
      "key": "e_1_2_9_99_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/anie.201411246"
    },
    {
      "key": "e_1_2_9_100_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/b919647a"
    },
    {
      "key": "e_1_2_9_101_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja108628r"
    },
    {
      "key": "e_1_2_9_102_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja312380b"
    },
    {
      "key": "e_1_2_9_103_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp211779w"
    },
    {
      "key": "e_1_2_9_104_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja204990j"
    },
    {
      "key": "e_1_2_9_105_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.4729471"
    },
    {
      "key": "e_1_2_9_106_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/smll.201300652"
    },
    {
      "key": "e_1_2_9_107_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp405055f"
    },
    {
      "key": "e_1_2_9_108_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/nl401147u"
    },
    {
      "key": "e_1_2_9_109_1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/C4NR05247A"
    }
  ],
  "container-title": "WIREs Computational Molecular Science",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fwcms.1224",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fwcms.1224",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1224",
      "content-type": "application/pdf",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://onlinelibrary.wiley.com/doi/full-xml/10.1002/wcms.1224",
      "content-type": "application/xml",
      "content-version": "vor",
      "intended-application": "text-mining"
    },
    {
      "URL": "https://wires.onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1224",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        9,
        25
      ]
    ],
    "date-time": "2023-09-25T06:03:04Z",
    "timestamp": 1695621784000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://wires.onlinelibrary.wiley.com/doi/10.1002/wcms.1224"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2015,
        8,
        18
      ]
    ]
  },
  "references-count": 108,
  "journal-issue": {
    "issue": "5",
    "published-print": {
      "date-parts": [
        [
          2015,
          9
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1002/wcms.1224"
  ],
  "URL": "http://dx.doi.org/10.1002/wcms.1224",
  "relation": {},
  "ISSN": [
    "1759-0876",
    "1759-0884"
  ],
  "subject": [],
  "container-title-short": "WIREs Comput Mol Sci",
  "published": {
    "date-parts": [
      [
        2015,
        8,
        18
      ]
    ]
  }
}