DOI: 10.1021/acs.jctc.9b00181. PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges

PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges

10.1021/acs.jctc.9b00181

Crossref journal-article

American Chemical Society (ACS)

Journal of Chemical Theory and Computation (316)

Bibliography

Unke, O. T., & Meuwly, M. (2019). PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges. Journal of Chemical Theory and Computation, 15(6), 3678â3693.

Authors 2

Oliver T. Unke (first)
Markus Meuwly (additional)

References 113 Referenced 754

10.1098/rspa.1929.0094
10.1002/(SICI)1521-3773(19990712)38:13/14<1894::AID-ANIE1894>3.0.CO;2-H
10.1147/rd.441.0206
10.1103/PhysRevLett.108.058301
10.1088/1367-2630/15/9/095003
10.1021/ct400195d
10.1021/acs.jpclett.5b00831
10.1007/BF02478259
10.1016/0893-6080(88)90020-2
10.1142/S0218339094000179
10.1093/oso/9780198538493.001.0001 / Neural Networks for Pattern Recognition by Bishop C. M. (1995)
Clark, J. W.Scientific Applications of Neural Nets; Springer: 1999; pp 1–96. (10.1007/BFb0104276)
10.1017/CBO9780511812651
{'key': 'ref14/cit14', 'volume-title': 'Neural Networks and Learning Machines', 'volume': '3', 'author': 'Haykin S. S.', 'year': '2009'} / Neural Networks and Learning Machines by Haykin S. S. (2009)
10.1007/BF02551274
10.1016/0893-6080(91)90009-T
10.1063/1.2336223
10.1063/1.2746846
10.1063/1.3124802
10.1103/PhysRevLett.98.146401
10.1063/1.3553717
10.1016/j.cpc.2016.05.010
10.1103/PhysRevB.96.014112
10.1063/1.5017898
10.1039/C6SC05720A
10.1039/C7SC04934J
10.1103/PhysRevLett.120.143001
Gilmer, J.; Schoenholz, S. S.; Riley, P. F.; Vinyals, O.; Dahl, G. E. Neural Message Passing for Quantum Chemistry.ICML'17 Proceedings of the 34th International Conference on Machine Learning; 2017; pp 1263–1272.
10.1038/ncomms13890
{'key': 'ref30/cit30', 'first-page': '991', 'author': 'Schütt K.', 'year': '2017', 'journal-title': 'Advances in Neural Information Processing Systems'} / Advances in Neural Information Processing Systems by Schütt K. (2017)
10.1063/1.5011181
Schütt, K. T.; Gastegger, M.; Tkatchenko, A.; Müller, K.R. Quantum-chemical insights from interpretable atomistic neural networks. 2018. arXiv preprint arXiv:1806.10349. https://arxiv.org/abs/1806.10349 (accessed May 6, 2019).
{'key': 'ref33/cit33', 'first-page': '2204', 'author': 'Mnih V.', 'year': '2014', 'journal-title': 'Advances in Neural Information Processing Systems'} / Advances in Neural Information Processing Systems by Mnih V. (2014)
He, K.; Zhang, X.; Ren, S.; Sun, J. Identity Mappings in Deep Residual Networks.European Conference on Computer Vision; 2016; pp 630–645. (10.1007/978-3-319-46493-0_38)
10.1038/sdata.2014.22
10.1126/sciadv.1603015
10.1103/PhysRevB.83.153101
10.1103/PhysRevLett.93.175503
10.1103/PhysRevLett.104.136403
Huang, B.; von Lilienfeld, O. A. The “DNA” of chemistry: Scalable quantum machine learning with “amons. 2017. arXiv preprint arXiv:1707.04146. https://arxiv.org/abs/1707.04146 (accessed May 6, 2019).
10.1023/A:1018054314350
10.1109/72.392253
10.1038/35016072
Eldan, R.; Shamir, O. The Power of Depth for Feedforward Neural Networks.Conference on Learning Theory; 2016; pp 907–940.
Abadi, M.TensorFlow: Large-Scale Machine Learning on Heterogeneous Systems. 2015. Software available from http://tensorflow.org/ (accessed May 6, 2019).
{'key': 'ref46/cit46', 'first-page': '3111', 'author': 'Mikolov T.', 'year': '2013', 'journal-title': 'Advances in Neural Information Processing Systems'} / Advances in Neural Information Processing Systems by Mikolov T. (2013)
Glorot, X.; Bengio, Y. Understanding the Difficulty of Training Deep Feedforward Neural Networks.Proceedings of the Thirteenth International Conference on Artificial Intelligence and Statistics; 2010; pp 249–256.
10.1109/CVPR.2016.90
10.3115/v1/D14-1179
{'volume-title': 'Texturing & Modeling: A Procedural Approach', 'year': '2003', 'author': 'Ebert D. S.', 'key': 'ref50/cit50'} / Texturing & Modeling: A Procedural Approach by Ebert D. S. (2003)
10.1007/BF01645613
10.1063/1.3382344
10.1021/jp401225b
10.1063/1.4986489
10.1002/jcc.23308
10.1021/acs.jcim.7b00663
10.1063/1.464397
10.1002/jcc.540150702
{'key': 'ref59/cit59', 'first-page': '640', 'author': 'Thrun S.', 'year': '1996', 'journal-title': 'Advances in Neural Information Processing Systems'} / Advances in Neural Information Processing Systems by Thrun S. (1996)
10.1023/A:1007379606734
10.1613/jair.731
10.1039/C7SC02267K
10.1021/acs.jctc.8b00524
{'key': 'ref64/cit64', 'first-page': '1', 'volume': '18', 'author': 'Baydin A. G.', 'year': '2018', 'journal-title': 'J. Mach. Learn. Res.'} / J. Mach. Learn. Res. by Baydin A. G. (2018)
Reddi, S. J.; Kale, S.; Kumar, S. On the convergence of ADAM and beyond.International Conference on Learning Representations; 2018.
10.1007/3-540-49430-8_3
10.1007/BF00549096
10.1021/ct0501093
10.1021/ct0502209
10.1021/ct800503d
10.1139/v76-234
10.1021/ja00087a061
10.1021/ja960565o
10.1021/jp971452+
10.1021/ja021003+
10.1021/ja00102a034
10.1021/ja00148a015
10.1021/ja953665n
10.1021/jp013690h
10.1021/jp101329f
10.1038/nchem.2400
10.1021/jp1070852
10.1002/jcc.21759
10.1039/b508541a
10.1088/1361-648X/aa680e
10.1007/s00894-012-1667-x
Stewart, J. J. P.MOPAC2016; Stewart Computational Chemistry: Colorado Springs, CO, USA, 2016. http://openmopac.net/ (accessed May 6, 2019).
10.1002/wcms.81
10.1002/wcms.1327
10.1039/C7CP04913G
10.1103/PhysRevLett.80.890
10.1063/1.5001028
10.1088/0953-8984/26/18/183001
10.1002/qua.24890
10.1021/ci300415d
10.1021/acs.jctc.7b00577
10.1103/PhysRevLett.77.3865
10.1103/PhysRevLett.102.073005
10.1038/s41467-018-06169-2
10.1021/acs.jcim.7b00090
10.1021/ct5002076
10.1063/1.1590311
{'volume-title': 'Practical Methods of Optimization', 'year': '2013', 'author': 'Fletcher R.', 'key': 'ref103/cit103'} / Practical Methods of Optimization by Fletcher R. (2013)
{'key': 'ref104/cit104', 'first-page': '530', 'volume': '146', 'author': 'Langevin P.', 'year': '1908', 'journal-title': 'C. R. Acad. Sci. Paris.'} / C. R. Acad. Sci. Paris. by Langevin P. (1908)
10.1002/jcc.20082
10.1002/jcc.540040211
10.1021/ct300400x
10.1016/0009-2614(81)85452-8
10.1002/jcc.22996
10.1063/1.1598191
10.1038/273443a0
10.5281/zenodo.2605341
10.5281/zenodo.2605372

Dates

Type	When
Created	6 years, 3 months ago (May 1, 2019, 5:47 p.m.)
Deposited	1 year, 1 month ago (July 17, 2024, 10:35 a.m.)
Indexed	2 days, 1 hour ago (Aug. 19, 2025, 6:42 a.m.)
Issued	6 years, 3 months ago (May 1, 2019)
Published	6 years, 3 months ago (May 1, 2019)
Published Online	6 years, 3 months ago (May 1, 2019)
Published Print	6 years, 2 months ago (June 11, 2019)

Funders 2

Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung 10.13039/501100001711 Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
Region: Europe
pri (Trusts, charities, foundations (both public and private))
Labels10
1. Schweizerischer Nationalfonds
2. Swiss National Science Foundation
3. Fonds National Suisse de la Recherche Scientifique
4. Fondo Nazionale Svizzero per la Ricerca Scientifica
5. Fonds National Suisse
6. Fondo Nazionale Svizzero
7. Schweizerische Nationalfonds
8. SNF
9. SNSF
10. FNS
Awards2
1. NCCR MUST
2. 200021-7117810
Universit?t Basel 10.13039/100008375 Universität Basel
Region: Europe
gov (Universities (academic only))
Labels5
1. UniBas
2. University of Basel
3. Universitas Basiliensis
4. Die Universität Basel
5. UB

BibTeX

@article{Unke_2019, title={PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges}, volume={15}, ISSN={1549-9626}, url={http://dx.doi.org/10.1021/acs.jctc.9b00181}, DOI={10.1021/acs.jctc.9b00181}, number={6}, journal={Journal of Chemical Theory and Computation}, publisher={American Chemical Society (ACS)}, author={Unke, Oliver T. and Meuwly, Markus}, year={2019}, month=may, pages={3678–3693} }

JSON

{
  "indexed": {
    "date-parts": [
      [
        2025,
        8,
        19
      ]
    ],
    "date-time": "2025-08-19T10:42:44Z",
    "timestamp": 1755600164123,
    "version": "3.37.3"
  },
  "reference-count": 113,
  "publisher": "American Chemical Society (ACS)",
  "issue": "6",
  "license": [
    {
      "start": {
        "date-parts": [
          [
            2019,
            5,
            1
          ]
        ],
        "date-time": "2019-05-01T00:00:00Z",
        "timestamp": 1556668800000
      },
      "content-version": "stm-asf",
      "delay-in-days": 0,
      "URL": "https://doi.org/10.15223/policy-029"
    },
    {
      "start": {
        "date-parts": [
          [
            2019,
            5,
            1
          ]
        ],
        "date-time": "2019-05-01T00:00:00Z",
        "timestamp": 1556668800000
      },
      "content-version": "stm-asf",
      "delay-in-days": 0,
      "URL": "https://doi.org/10.15223/policy-037"
    },
    {
      "start": {
        "date-parts": [
          [
            2019,
            5,
            1
          ]
        ],
        "date-time": "2019-05-01T00:00:00Z",
        "timestamp": 1556668800000
      },
      "content-version": "stm-asf",
      "delay-in-days": 0,
      "URL": "https://doi.org/10.15223/policy-045"
    }
  ],
  "funder": [
    {
      "DOI": "10.13039/501100001711",
      "name": "Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung",
      "doi-asserted-by": "publisher",
      "award": [
        "200021-7117810",
        "NCCR MUST"
      ],
      "id": [
        {
          "id": "10.13039/501100001711",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    },
    {
      "DOI": "10.13039/100008375",
      "name": "Universit?t Basel",
      "doi-asserted-by": "publisher",
      "id": [
        {
          "id": "10.13039/100008375",
          "id-type": "DOI",
          "asserted-by": "publisher"
        }
      ]
    }
  ],
  "content-domain": {
    "domain": [],
    "crossmark-restriction": false
  },
  "published-print": {
    "date-parts": [
      [
        2019,
        6,
        11
      ]
    ]
  },
  "DOI": "10.1021/acs.jctc.9b00181",
  "type": "journal-article",
  "created": {
    "date-parts": [
      [
        2019,
        5,
        1
      ]
    ],
    "date-time": "2019-05-01T21:47:28Z",
    "timestamp": 1556747248000
  },
  "page": "3678-3693",
  "source": "Crossref",
  "is-referenced-by-count": 754,
  "title": "PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges",
  "prefix": "10.1021",
  "volume": "15",
  "author": [
    {
      "ORCID": "https://orcid.org/0000-0001-7503-406X",
      "authenticated-orcid": true,
      "given": "Oliver T.",
      "family": "Unke",
      "sequence": "first",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland"
        }
      ]
    },
    {
      "ORCID": "https://orcid.org/0000-0001-7930-8806",
      "authenticated-orcid": true,
      "given": "Markus",
      "family": "Meuwly",
      "sequence": "additional",
      "affiliation": [
        {
          "name": "Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland"
        }
      ]
    }
  ],
  "member": "316",
  "published-online": {
    "date-parts": [
      [
        2019,
        5,
        1
      ]
    ]
  },
  "reference": [
    {
      "key": "ref1/cit1",
      "doi-asserted-by": "publisher",
      "DOI": "10.1098/rspa.1929.0094"
    },
    {
      "key": "ref2/cit2",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/(SICI)1521-3773(19990712)38:13/14<1894::AID-ANIE1894>3.0.CO;2-H"
    },
    {
      "key": "ref3/cit3",
      "doi-asserted-by": "publisher",
      "DOI": "10.1147/rd.441.0206"
    },
    {
      "key": "ref4/cit4",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.108.058301"
    },
    {
      "key": "ref5/cit5",
      "doi-asserted-by": "publisher",
      "DOI": "10.1088/1367-2630/15/9/095003"
    },
    {
      "key": "ref6/cit6",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ct400195d"
    },
    {
      "key": "ref7/cit7",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/acs.jpclett.5b00831"
    },
    {
      "key": "ref8/cit8",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/BF02478259"
    },
    {
      "key": "ref9/cit9",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0893-6080(88)90020-2"
    },
    {
      "key": "ref10/cit10",
      "doi-asserted-by": "publisher",
      "DOI": "10.1142/S0218339094000179"
    },
    {
      "key": "ref11/cit11",
      "doi-asserted-by": "crossref",
      "DOI": "10.1093/oso/9780198538493.001.0001",
      "volume-title": "Neural Networks for Pattern Recognition",
      "author": "Bishop C. M.",
      "year": "1995"
    },
    {
      "key": "ref12/cit12",
      "doi-asserted-by": "crossref",
      "unstructured": "Clark, J. W.Scientific Applications of Neural Nets; Springer: 1999; pp 1\u201396.",
      "DOI": "10.1007/BFb0104276"
    },
    {
      "key": "ref13/cit13",
      "doi-asserted-by": "publisher",
      "DOI": "10.1017/CBO9780511812651"
    },
    {
      "key": "ref14/cit14",
      "volume-title": "Neural Networks and Learning Machines",
      "volume": "3",
      "author": "Haykin S. S.",
      "year": "2009"
    },
    {
      "key": "ref15/cit15",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/BF02551274"
    },
    {
      "key": "ref16/cit16",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0893-6080(91)90009-T"
    },
    {
      "key": "ref17/cit17",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.2336223"
    },
    {
      "key": "ref18/cit18",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.2746846"
    },
    {
      "key": "ref19/cit19",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.3124802"
    },
    {
      "key": "ref20/cit20",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.98.146401"
    },
    {
      "key": "ref21/cit21",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.3553717"
    },
    {
      "key": "ref22/cit22",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/j.cpc.2016.05.010"
    },
    {
      "key": "ref23/cit23",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.96.014112"
    },
    {
      "key": "ref24/cit24",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.5017898"
    },
    {
      "key": "ref25/cit25",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/C6SC05720A"
    },
    {
      "key": "ref26/cit26",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/C7SC04934J"
    },
    {
      "key": "ref27/cit27",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.120.143001"
    },
    {
      "key": "ref28/cit28",
      "unstructured": "Gilmer, J.; Schoenholz, S. S.; Riley, P. F.; Vinyals, O.; Dahl, G. E. Neural Message Passing for Quantum Chemistry.ICML'17 Proceedings of the 34th International Conference on Machine Learning; 2017; pp 1263\u20131272."
    },
    {
      "key": "ref29/cit29",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/ncomms13890"
    },
    {
      "key": "ref30/cit30",
      "first-page": "991",
      "author": "Sch\u00fctt K.",
      "year": "2017",
      "journal-title": "Advances in Neural Information Processing Systems"
    },
    {
      "key": "ref31/cit31",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.5011181"
    },
    {
      "key": "ref32/cit32",
      "unstructured": "Sch\u00fctt, K. T.; Gastegger, M.; Tkatchenko, A.; M\u00fcller, K.R. Quantum-chemical insights from interpretable atomistic neural networks. 2018. arXiv preprint arXiv:1806.10349. https://arxiv.org/abs/1806.10349 (accessed May 6, 2019)."
    },
    {
      "key": "ref33/cit33",
      "first-page": "2204",
      "author": "Mnih V.",
      "year": "2014",
      "journal-title": "Advances in Neural Information Processing Systems"
    },
    {
      "key": "ref34/cit34",
      "doi-asserted-by": "crossref",
      "unstructured": "He, K.; Zhang, X.; Ren, S.; Sun, J. Identity Mappings in Deep Residual Networks.European Conference on Computer Vision; 2016; pp 630\u2013645.",
      "DOI": "10.1007/978-3-319-46493-0_38"
    },
    {
      "key": "ref35/cit35",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/sdata.2014.22"
    },
    {
      "key": "ref36/cit36",
      "doi-asserted-by": "publisher",
      "DOI": "10.1126/sciadv.1603015"
    },
    {
      "key": "ref37/cit37",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevB.83.153101"
    },
    {
      "key": "ref38/cit38",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.93.175503"
    },
    {
      "key": "ref39/cit39",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.104.136403"
    },
    {
      "key": "ref40/cit40",
      "unstructured": "Huang, B.; von Lilienfeld, O. A. The \u201cDNA\u201d of chemistry: Scalable quantum machine learning with \u201camons. 2017. arXiv preprint arXiv:1707.04146. https://arxiv.org/abs/1707.04146 (accessed May 6, 2019)."
    },
    {
      "key": "ref41/cit41",
      "doi-asserted-by": "publisher",
      "DOI": "10.1023/A:1018054314350"
    },
    {
      "key": "ref42/cit42",
      "doi-asserted-by": "publisher",
      "DOI": "10.1109/72.392253"
    },
    {
      "key": "ref43/cit43",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/35016072"
    },
    {
      "key": "ref44/cit44",
      "unstructured": "Eldan, R.; Shamir, O. The Power of Depth for Feedforward Neural Networks.Conference on Learning Theory; 2016; pp 907\u2013940."
    },
    {
      "key": "ref45/cit45",
      "unstructured": "Abadi, M.TensorFlow: Large-Scale Machine Learning on Heterogeneous Systems. 2015. Software available from http://tensorflow.org/ (accessed May 6, 2019)."
    },
    {
      "key": "ref46/cit46",
      "first-page": "3111",
      "author": "Mikolov T.",
      "year": "2013",
      "journal-title": "Advances in Neural Information Processing Systems"
    },
    {
      "key": "ref47/cit47",
      "unstructured": "Glorot, X.; Bengio, Y. Understanding the Difficulty of Training Deep Feedforward Neural Networks.Proceedings of the Thirteenth International Conference on Artificial Intelligence and Statistics; 2010; pp 249\u2013256."
    },
    {
      "key": "ref48/cit48",
      "doi-asserted-by": "publisher",
      "DOI": "10.1109/CVPR.2016.90"
    },
    {
      "key": "ref49/cit49",
      "doi-asserted-by": "publisher",
      "DOI": "10.3115/v1/D14-1179"
    },
    {
      "volume-title": "Texturing & Modeling: A Procedural Approach",
      "year": "2003",
      "author": "Ebert D. S.",
      "key": "ref50/cit50"
    },
    {
      "key": "ref51/cit51",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/BF01645613"
    },
    {
      "key": "ref52/cit52",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.3382344"
    },
    {
      "key": "ref53/cit53",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp401225b"
    },
    {
      "key": "ref54/cit54",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.4986489"
    },
    {
      "key": "ref55/cit55",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/jcc.23308"
    },
    {
      "key": "ref56/cit56",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/acs.jcim.7b00663"
    },
    {
      "key": "ref57/cit57",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.464397"
    },
    {
      "key": "ref58/cit58",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/jcc.540150702"
    },
    {
      "key": "ref59/cit59",
      "first-page": "640",
      "author": "Thrun S.",
      "year": "1996",
      "journal-title": "Advances in Neural Information Processing Systems"
    },
    {
      "key": "ref60/cit60",
      "doi-asserted-by": "publisher",
      "DOI": "10.1023/A:1007379606734"
    },
    {
      "key": "ref61/cit61",
      "doi-asserted-by": "publisher",
      "DOI": "10.1613/jair.731"
    },
    {
      "key": "ref62/cit62",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/C7SC02267K"
    },
    {
      "key": "ref63/cit63",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/acs.jctc.8b00524"
    },
    {
      "key": "ref64/cit64",
      "first-page": "1",
      "volume": "18",
      "author": "Baydin A. G.",
      "year": "2018",
      "journal-title": "J. Mach. Learn. Res."
    },
    {
      "key": "ref65/cit65",
      "unstructured": "Reddi, S. J.; Kale, S.; Kumar, S. On the convergence of ADAM and beyond.International Conference on Learning Representations; 2018."
    },
    {
      "key": "ref66/cit66",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/3-540-49430-8_3"
    },
    {
      "key": "ref67/cit67",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/BF00549096"
    },
    {
      "key": "ref68/cit68",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ct0501093"
    },
    {
      "key": "ref69/cit69",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ct0502209"
    },
    {
      "key": "ref70/cit70",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ct800503d"
    },
    {
      "key": "ref71/cit71",
      "doi-asserted-by": "publisher",
      "DOI": "10.1139/v76-234"
    },
    {
      "key": "ref72/cit72",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja00087a061"
    },
    {
      "key": "ref73/cit73",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja960565o"
    },
    {
      "key": "ref74/cit74",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp971452+"
    },
    {
      "key": "ref75/cit75",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja021003+"
    },
    {
      "key": "ref76/cit76",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja00102a034"
    },
    {
      "key": "ref77/cit77",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja00148a015"
    },
    {
      "key": "ref78/cit78",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ja953665n"
    },
    {
      "key": "ref79/cit79",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp013690h"
    },
    {
      "key": "ref80/cit80",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp101329f"
    },
    {
      "key": "ref81/cit81",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/nchem.2400"
    },
    {
      "key": "ref82/cit82",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/jp1070852"
    },
    {
      "key": "ref83/cit83",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/jcc.21759"
    },
    {
      "key": "ref84/cit84",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/b508541a"
    },
    {
      "key": "ref85/cit85",
      "doi-asserted-by": "publisher",
      "DOI": "10.1088/1361-648X/aa680e"
    },
    {
      "key": "ref86/cit86",
      "doi-asserted-by": "publisher",
      "DOI": "10.1007/s00894-012-1667-x"
    },
    {
      "key": "ref87/cit87",
      "unstructured": "Stewart, J. J. P.MOPAC2016; Stewart Computational Chemistry: Colorado Springs, CO, USA, 2016. http://openmopac.net/ (accessed May 6, 2019)."
    },
    {
      "key": "ref88/cit88",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/wcms.81"
    },
    {
      "key": "ref89/cit89",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/wcms.1327"
    },
    {
      "key": "ref90/cit90",
      "doi-asserted-by": "publisher",
      "DOI": "10.1039/C7CP04913G"
    },
    {
      "key": "ref91/cit91",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.80.890"
    },
    {
      "key": "ref92/cit92",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.5001028"
    },
    {
      "key": "ref93/cit93",
      "doi-asserted-by": "publisher",
      "DOI": "10.1088/0953-8984/26/18/183001"
    },
    {
      "key": "ref94/cit94",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/qua.24890"
    },
    {
      "key": "ref95/cit95",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ci300415d"
    },
    {
      "key": "ref96/cit96",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/acs.jctc.7b00577"
    },
    {
      "key": "ref97/cit97",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.77.3865"
    },
    {
      "key": "ref98/cit98",
      "doi-asserted-by": "publisher",
      "DOI": "10.1103/PhysRevLett.102.073005"
    },
    {
      "key": "ref99/cit99",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/s41467-018-06169-2"
    },
    {
      "key": "ref100/cit100",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/acs.jcim.7b00090"
    },
    {
      "key": "ref101/cit101",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ct5002076"
    },
    {
      "key": "ref102/cit102",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1590311"
    },
    {
      "volume-title": "Practical Methods of Optimization",
      "year": "2013",
      "author": "Fletcher R.",
      "key": "ref103/cit103"
    },
    {
      "key": "ref104/cit104",
      "first-page": "530",
      "volume": "146",
      "author": "Langevin P.",
      "year": "1908",
      "journal-title": "C. R. Acad. Sci. Paris."
    },
    {
      "key": "ref105/cit105",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/jcc.20082"
    },
    {
      "key": "ref106/cit106",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/jcc.540040211"
    },
    {
      "key": "ref107/cit107",
      "doi-asserted-by": "publisher",
      "DOI": "10.1021/ct300400x"
    },
    {
      "key": "ref108/cit108",
      "doi-asserted-by": "publisher",
      "DOI": "10.1016/0009-2614(81)85452-8"
    },
    {
      "key": "ref109/cit109",
      "doi-asserted-by": "publisher",
      "DOI": "10.1002/jcc.22996"
    },
    {
      "key": "ref110/cit110",
      "doi-asserted-by": "publisher",
      "DOI": "10.1063/1.1598191"
    },
    {
      "key": "ref111/cit111",
      "doi-asserted-by": "publisher",
      "DOI": "10.1038/273443a0"
    },
    {
      "key": "ref112/cit112",
      "doi-asserted-by": "publisher",
      "DOI": "10.5281/zenodo.2605341"
    },
    {
      "key": "ref113/cit113",
      "doi-asserted-by": "publisher",
      "DOI": "10.5281/zenodo.2605372"
    }
  ],
  "container-title": "Journal of Chemical Theory and Computation",
  "original-title": [],
  "language": "en",
  "link": [
    {
      "URL": "https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00181",
      "content-type": "unspecified",
      "content-version": "vor",
      "intended-application": "similarity-checking"
    }
  ],
  "deposited": {
    "date-parts": [
      [
        2024,
        7,
        17
      ]
    ],
    "date-time": "2024-07-17T14:35:15Z",
    "timestamp": 1721226915000
  },
  "score": 1,
  "resource": {
    "primary": {
      "URL": "https://pubs.acs.org/doi/10.1021/acs.jctc.9b00181"
    }
  },
  "subtitle": [],
  "short-title": [],
  "issued": {
    "date-parts": [
      [
        2019,
        5,
        1
      ]
    ]
  },
  "references-count": 113,
  "journal-issue": {
    "issue": "6",
    "published-print": {
      "date-parts": [
        [
          2019,
          6,
          11
        ]
      ]
    }
  },
  "alternative-id": [
    "10.1021/acs.jctc.9b00181"
  ],
  "URL": "http://dx.doi.org/10.1021/acs.jctc.9b00181",
  "relation": {},
  "ISSN": [
    "1549-9618",
    "1549-9626"
  ],
  "subject": [],
  "container-title-short": "J. Chem. Theory Comput.",
  "published": {
    "date-parts": [
      [
        2019,
        5,
        1
      ]
    ]
  }
}