DOI: 10.1021/acs.jctc.8b00524. Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks

Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks

10.1021/acs.jctc.8b00524

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Theory and Computation (316)

Bibliography

Nebgen, B., Lubbers, N., Smith, J. S., Sifain, A. E., Lokhov, A., Isayev, O., Roitberg, A. E., Barros, K., & Tretiak, S. (2018). Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks. Journal of Chemical Theory and Computation, 14(9), 4687â4698.

Authors 9

Benjamin Nebgen (first)
Nicholas Lubbers (additional)
Justin S. Smith (additional)
Andrew E. Sifain (additional)
Andrey Lokhov (additional)
Olexandr Isayev (additional)
Adrian E. Roitberg (additional)
Kipton Barros (additional)
Sergei Tretiak (additional)

References 78 Referenced 97

10.1063/1.4869598
10.1103/RevModPhys.87.897
10.1039/C7SC04934J
10.1039/C6SC05720A
10.1038/sdata.2017.193
10.1038/sdata.2014.22
10.1103/PhysRevLett.108.058301
10.1063/1.5019779
10.1063/1.5023802
{'journal-title': 'arXiv:1707.04146', 'year': '2017', 'author': 'Huang B.', 'key': 'ref10/cit10'} / arXiv:1707.04146 by Huang B. (2017)
10.1063/1.5011181
10.1103/PhysRevLett.98.146401
{'journal-title': 'arXiv:1704.01212', 'year': '2017', 'author': 'Gilmer J.', 'key': 'ref13/cit13'} / arXiv:1704.01212 by Gilmer J. (2017)
10.1002/qua.24890
10.1021/acs.jpclett.5b00831
10.1063/1.3553717
10.1038/ncomms13890
{'key': 'ref18/cit18', 'first-page': '01478', 'author': 'Han J.', 'year': '2017', 'journal-title': 'arXiv: 1707.01478'} / arXiv: 1707.01478 by Han J. (2017)
10.1016/j.commatsci.2016.12.004
10.1088/1367-2630/15/9/095003
10.1021/acs.jpca.7b08750
10.1103/PhysRevB.92.014106
10.1088/0957-0233/16/1/039
10.1021/acs.jcim.7b00272
10.1039/C7SC03542J
10.1039/C5SC04786B
10.1021/ct200866d
10.1063/1.3187034
10.1186/s13321-015-0099-x
10.1016/j.saa.2013.10.124
10.1080/00268978800100183
10.1021/ct200196m
10.1021/ar800019z
10.1021/ci3003649
10.1016/j.jmgm.2005.12.005
10.1063/1.3682557
10.1103/PhysRevB.92.045131
10.1103/PhysRevLett.120.036002
10.1103/PhysRevB.83.153101
10.1039/C7SC02267K
10.1063/1.5012980
10.1063/1.5009502
10.1021/acs.jcim.7b00663
10.1063/1.1740588
10.1007/BF00549096
{'volume-title': 'NBO 6.0', 'year': '2013', 'author': 'Glendening E. D.', 'key': 'ref46/cit46'} / NBO 6.0 by Glendening E. D. (2013)
10.1063/1.449486
10.1002/jcc.540050204
10.1021/jp2077566
{'volume-title': 'Advances in Neural Information Processing Systems 28', 'year': '2015', 'author': 'Duvenaud D. K.', 'key': 'ref50/cit50'} / Advances in Neural Information Processing Systems 28 by Duvenaud D. K. (2015)
10.1007/s10822-016-9938-8
{'volume-title': 'Gaussian Approximation Potential: An interatomic potential derived from first principles Quantum Mechanics', 'year': '2009', 'author': 'Bartók A. P.', 'key': 'ref52/cit52'} / Gaussian Approximation Potential: An interatomic potential derived from first principles Quantum Mechanics by Bartók A. P. (2009)
10.1103/PhysRevB.89.205118
10.1002/qua.24912
10.1016/j.jcp.2014.12.018
10.1137/15M1054183
10.1021/acs.jctc.7b00577
10.1103/PhysRevLett.108.058301
{'journal-title': 'arXiv:1412.6980', 'year': '2014', 'author': 'Kingma D. P.', 'key': 'ref59/cit59'} / arXiv:1412.6980 by Kingma D. P. (2014)
10.1002/anie.200462457
10.1021/ci600423u
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; Li, X.; Caricato, M.; Marenich, A.; Bloino, J.; Janesko, B. G.; Gomperts, R.; Mennucci, B.; Hratchian, H. P.; Ortiz, J. V.; Izmaylov, A. F.; Sonnenberg, J. L.; Williams-Young, D.; Ding, F.; Lipparini, F.; Egidi, F.; Goings, J.; Peng, B.; Petrone, A.; Henderson, T.; Ranasinghe, D.; Zakrzewski, V. G.; Gao, J.; Rega, N.; Zheng, G.; Liang, W.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Throssell, K.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Keith, T.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Millam, J. M.; Klene, M.; Adamo, C.; Cammi, R.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Farkas, O.; Foresman, J. B.; Fox, D. J. Gaussian, D.01; 2016.
10.1063/1.2834918
10.1063/1.444267
10.1016/j.commatsci.2017.08.031
10.1021/acs.jpclett.7b00038
10.1063/1.4989536
10.1039/C7CP00375G
10.1145/130385.130417
10.1021/ja902302h
10.1093/nar/gkt1068
10.1039/C6CP00688D
Braun, E. Calculating an IR Spectra from a LAMMPS Simulation. https://github.com/EfremBraun/calc-ir-spectra-from-lammps (accessed Oct 1, 2017).
{'volume-title': 'NIST Chemistry WebBook, NIST Standard Reference Database Number 69', 'year': '2017', 'author': 'Stein S. E.', 'key': 'ref74/cit74'} / NIST Chemistry WebBook, NIST Standard Reference Database Number 69 by Stein S. E. (2017)
10.1016/j.str.2004.05.022
10.1038/nsb798
10.1107/S0907444998002005
10.1006/jmbi.1998.2401

Dates

Type	When
Created	7 years ago (July 31, 2018, 8:14 p.m.)
Deposited	2 years, 4 months ago (April 15, 2023, 8:36 a.m.)
Indexed	2 weeks, 1 day ago (Aug. 7, 2025, 4:33 p.m.)
Issued	7 years ago (July 31, 2018)
Published	7 years ago (July 31, 2018)
Published Online	7 years ago (July 31, 2018)
Published Print	6 years, 11 months ago (Sept. 11, 2018)

Funders 4

Los Alamos National Laboratory 10.13039/100008902
Region: Americas
gov (Research institutes and centers)
Labels3
1. Los Alamos National Lab
2. Los Alamos Lab
3. LANL
Laboratory Directed Research and Development 10.13039/100007000
Region: Americas
gov (National government)
Labels3
1. Laboratory Directed Research & Development
2. Lab Directed Research and Development
3. LDRD
Office of Naval Research 10.13039/100000006
Region: Americas
gov (National government)
Labels6
1. U.S. Office of Naval Research
2. Naval Research
3. United States Office of Naval Research
4. U.S. Department of the Navy Office of Naval Research
5. The Office of Naval Research
6. ONR
Awards1
1. N00014-16-1-2311
Eshelman Institute for Innovation, University of North Carolina 10.13039/100009744 Eshelman Institute for Innovation, University of North Carolina at Chapel Hill
Region: Americas
gov (Universities (academic only))
Labels1
1. UNC Eshelman Institute for Innovation

BibTeX

@article{Nebgen_2018, title={Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks}, volume={14}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.8b00524}, DOI={10.1021/acs.jctc.8b00524}, number={9}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Nebgen, Benjamin and Lubbers, Nicholas and Smith, Justin S. and Sifain, Andrew E. and Lokhov, Andrey and Isayev, Olexandr and Roitberg, Adrian E. and Barros, Kipton and Tretiak, Sergei}, year={2018}, month=jul, pages={4687–4698} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        7
      ]
    ],
    "date-time": "2025-08-07T20:33:47Z",
    "timestamp": 1754598827358,
    "version": "3.37.3"
  },
  "reference-count": 78,
  "publisher": "American Chemical Society (ACS)",
  "issue": "9",
  "funder": [
    {
      "DOI": "10.13039/100008902",
      "name": "Los Alamos National Laboratory",
      "doi-asserted-by": "publisher",
      "id": [
        {
          "id": "10.13039/100008902",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    },
    {
      "DOI": "10.13039/100007000",
      "name": "Laboratory Directed Research and Development",
      "doi-asserted-by": "publisher",
      "id": [
        {
          "id": "10.13039/100007000",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    },
    {
      "DOI": "10.13039/100000006",
      "name": "Office of Naval Research",
      "doi-asserted-by": "publisher",
      "award": [
        "N00014-16-1-2311"
      ],
      "id": [
        {
          "id": "10.13039/100000006",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    },
    {
      "DOI": "10.13039/100009744",
      "name": "Eshelman Institute for Innovation, University of North Carolina",
      "doi-asserted-by": "publisher",
      "id": [
        {
          "id": "10.13039/100009744",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    }
  ],
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2018,
        9,
        11
      ]
    ]
  },
  "DOI": "10.1021/acs.jctc.8b00524",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2018,
        8,
        1
      ]
    ],
    "date-time": "2018-08-01T00:14:47Z",
    "timestamp": 1533082487000
  },
  "page": "4687-4698",
  "source": "Crossref",
  "is-referenced-by-count": 97,
  "title": "Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks",
  "prefix": "10.1021",
  "volume": "14",
  "author": [
    {
      "given": "Benjamin",
      "family": "Nebgen",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States"
        }
      ]
    },
    {
      "given": "Nicholas",
      "family": "Lubbers",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States"
        }
      ]
    },
    {
      "given": "Justin S.",
      "family": "Smith",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States"
        },
        {
          "name": "Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States"
        }
      ]
    },
    {
      "ORCID": "https://orcid.org/0000-0002-2964-1923",
      "authenticated-orcid": true,
      "given": "Andrew E.",
      "family": "Sifain",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States"
        },
        {
          "name": "Department of Physics and Astronomy, University of Southern California, Los Angeles, California 90037, United States"
        }
      ]
    },
    {
      "given": "Andrey",
      "family": "Lokhov",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States"
        }
      ]
    },
    {
      "ORCID": "https://orcid.org/0000-0001-7581-8497",
      "authenticated-orcid": true,
      "given": "Olexandr",
      "family": "Isayev",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "UNC Eshelman School of Pharmacy University of North Carolina Chapel Hill, Chapel Hill, North Carolina 27599, United States"
        }
      ]
    },
    {
      "ORCID": "https://orcid.org/0000-0003-3963-8784",
      "authenticated-orcid": true,
      "given": "Adrian E.",
      "family": "Roitberg",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States"
        }
      ]
    },
    {
      "given": "Kipton",
      "family": "Barros",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States"
        }
      ]
    },
    {
      "ORCID": "https://orcid.org/0000-0001-5547-3647",
      "authenticated-orcid": true,
      "given": "Sergei",
      "family": "Tretiak",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2018,
        7,
        31
      ]
    ]
  },
  "reference": [
    {
      "key": "ref1/cit1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.4869598"
    },
    {
      "key": "ref2/cit2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/RevModPhys.87.897"
    },
    {
      "key": "ref3/cit3",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/C7SC04934J"
    },
    {
      "key": "ref4/cit4",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/C6SC05720A"
    },
    {
      "key": "ref5/cit5",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/sdata.2017.193"
    },
    {
      "key": "ref6/cit6",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/sdata.2014.22"
    },
    {
      "key": "ref7/cit7",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.108.058301"
    },
    {
      "key": "ref8/cit8",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.5019779"
    },
    {
      "key": "ref9/cit9",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.5023802"
    },
    {
      "journal-title": "arXiv:1707.04146",
      "year": "2017",
      "author": "Huang B.",
      "key": "ref10/cit10"
    },
    {
      "key": "ref11/cit11",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.5011181"
    },
    {
      "key": "ref12/cit12",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.98.146401"
    },
    {
      "journal-title": "arXiv:1704.01212",
      "year": "2017",
      "author": "Gilmer J.",
      "key": "ref13/cit13"
    },
    {
      "key": "ref14/cit14",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/qua.24890"
    },
    {
      "key": "ref15/cit15",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/acs.jpclett.5b00831"
    },
    {
      "key": "ref16/cit16",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.3553717"
    },
    {
      "key": "ref17/cit17",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/ncomms13890"
    },
    {
      "key": "ref18/cit18",
      "first-page": "01478",
      "author": "Han J.",
      "year": "2017",
      "journal-title": "arXiv: 1707.01478"
    },
    {
      "key": "ref19/cit19",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/j.commatsci.2016.12.004"
    },
    {
      "key": "ref20/cit20",
      "doi-asserted-by": "publisher",
      "DOI": "10.1088/1367-2630/15/9/095003"
    },
    {
      "key": "ref21/cit21",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/acs.jpca.7b08750"
    },
    {
      "key": "ref22/cit22",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.92.014106"
    },
    {
      "key": "ref23/cit23",
      "doi-asserted-by": "publisher",
      "DOI": "10.1088/0957-0233/16/1/039"
    },
    {
      "key": "ref24/cit24",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/acs.jcim.7b00272"
    },
    {
      "key": "ref25/cit25",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/C7SC03542J"
    },
    {
      "key": "ref26/cit26",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/C5SC04786B"
    },
    {
      "key": "ref27/cit27",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ct200866d"
    },
    {
      "key": "ref28/cit28",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.3187034"
    },
    {
      "key": "ref29/cit29",
      "doi-asserted-by": "publisher",
      "DOI": "10.1186/s13321-015-0099-x"
    },
    {
      "key": "ref30/cit30",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/j.saa.2013.10.124"
    },
    {
      "key": "ref31/cit31",
      "doi-asserted-by": "publisher",
      "DOI": "10.1080/00268978800100183"
    },
    {
      "key": "ref32/cit32",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ct200196m"
    },
    {
      "key": "ref33/cit33",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ar800019z"
    },
    {
      "key": "ref34/cit34",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ci3003649"
    },
    {
      "key": "ref35/cit35",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/j.jmgm.2005.12.005"
    },
    {
      "key": "ref36/cit36",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.3682557"
    },
    {
      "key": "ref37/cit37",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.92.045131"
    },
    {
      "key": "ref38/cit38",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.120.036002"
    },
    {
      "key": "ref39/cit39",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.83.153101"
    },
    {
      "key": "ref40/cit40",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/C7SC02267K"
    },
    {
      "key": "ref41/cit41",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.5012980"
    },
    {
      "key": "ref42/cit42",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.5009502"
    },
    {
      "key": "ref43/cit43",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/acs.jcim.7b00663"
    },
    {
      "key": "ref44/cit44",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1740588"
    },
    {
      "key": "ref45/cit45",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/BF00549096"
    },
    {
      "volume-title": "NBO 6.0",
      "year": "2013",
      "author": "Glendening E. D.",
      "key": "ref46/cit46"
    },
    {
      "key": "ref47/cit47",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.449486"
    },
    {
      "key": "ref48/cit48",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/jcc.540050204"
    },
    {
      "key": "ref49/cit49",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp2077566"
    },
    {
      "volume-title": "Advances in Neural Information Processing Systems 28",
      "year": "2015",
      "author": "Duvenaud D. K.",
      "key": "ref50/cit50"
    },
    {
      "key": "ref51/cit51",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/s10822-016-9938-8"
    },
    {
      "volume-title": "Gaussian Approximation Potential: An interatomic potential derived from first principles Quantum Mechanics",
      "year": "2009",
      "author": "Bart\u00f3k A. P.",
      "key": "ref52/cit52"
    },
    {
      "key": "ref53/cit53",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.89.205118"
    },
    {
      "key": "ref54/cit54",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/qua.24912"
    },
    {
      "key": "ref55/cit55",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/j.jcp.2014.12.018"
    },
    {
      "key": "ref56/cit56",
      "doi-asserted-by": "publisher",
      "DOI": "10.1137/15M1054183"
    },
    {
      "key": "ref57/cit57",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/acs.jctc.7b00577"
    },
    {
      "key": "ref58/cit58",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.108.058301"
    },
    {
      "journal-title": "arXiv:1412.6980",
      "year": "2014",
      "author": "Kingma D. P.",
      "key": "ref59/cit59"
    },
    {
      "key": "ref60/cit60",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/anie.200462457"
    },
    {
      "key": "ref61/cit61",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ci600423u"
    },
    {
      "key": "ref62/cit62",
      "unstructured": "Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; Li, X.; Caricato, M.; Marenich, A.; Bloino, J.; Janesko, B. G.; Gomperts, R.; Mennucci, B.; Hratchian, H. P.; Ortiz, J. V.; Izmaylov, A. F.; Sonnenberg, J. L.; Williams-Young, D.; Ding, F.; Lipparini, F.; Egidi, F.; Goings, J.; Peng, B.; Petrone, A.; Henderson, T.; Ranasinghe, D.; Zakrzewski, V. G.; Gao, J.; Rega, N.; Zheng, G.; Liang, W.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Throssell, K.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Keith, T.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Millam, J. M.; Klene, M.; Adamo, C.; Cammi, R.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Farkas, O.; Foresman, J. B.; Fox, D. J. Gaussian, D.01; 2016."
    },
    {
      "key": "ref63/cit63",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.2834918"
    },
    {
      "key": "ref64/cit64",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.444267"
    },
    {
      "key": "ref65/cit65",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/j.commatsci.2017.08.031"
    },
    {
      "key": "ref66/cit66",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/acs.jpclett.7b00038"
    },
    {
      "key": "ref67/cit67",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.4989536"
    },
    {
      "key": "ref68/cit68",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/C7CP00375G"
    },
    {
      "key": "ref69/cit69",
      "doi-asserted-by": "publisher",
      "DOI": "10.1145/130385.130417"
    },
    {
      "key": "ref70/cit70",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja902302h"
    },
    {
      "key": "ref71/cit71",
      "doi-asserted-by": "publisher",
      "DOI": "10.1093/nar/gkt1068"
    },
    {
      "key": "ref72/cit72",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/C6CP00688D"
    },
    {
      "key": "ref73/cit73",
      "unstructured": "Braun, E. Calculating an IR Spectra from a LAMMPS Simulation. https://github.com/EfremBraun/calc-ir-spectra-from-lammps (accessed Oct 1, 2017)."
    },
    {
      "volume-title": "NIST Chemistry WebBook, NIST Standard Reference Database Number 69",
      "year": "2017",
      "author": "Stein S. E.",
      "key": "ref74/cit74"
    },
    {
      "key": "ref75/cit75",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/j.str.2004.05.022"
    },
    {
      "key": "ref76/cit76",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/nsb798"
    },
    {
      "key": "ref77/cit77",
      "doi-asserted-by": "publisher",
      "DOI": "10.1107/S0907444998002005"
    },
    {
      "key": "ref78/cit78",
      "doi-asserted-by": "publisher",
      "DOI": "10.1006/jmbi.1998.2401"
    }
  ],
  "container-title": "Journal of Chemical Theory and Computation",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00524",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2023,
        4,
        15
      ]
    ],
    "date-time": "2023-04-15T12:36:19Z",
    "timestamp": 1681562179000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/acs.jctc.8b00524"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2018,
        7,
        31
      ]
    ]
  },
  "references-count": 78,
  "journal-issue": {
    "issue": "9",
    "published-print": {
      "date-parts": [
        [
          2018,
          9,
          11
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/acs.jctc.8b00524"
  ],
  "URL": "http://dx.doi.org/10.1021/acs.jctc.8b00524",
  "relation": {},
  "ISSN": [
    "1549-9618",
    "1549-9626"
  ],
  "subject": [],
  "container-title-short": "J. Chem. Theory Comput.",
  "published": {
    "date-parts": [
      [
        2018,
        7,
        31
      ]
    ]
  }
}