Skip to content
naulon

No retraction, correction or concern found when last checked on Oct 23, 2026.

Machine learning enables long time scale molecular photodynamics simulations

Julia Westermayr, Michael Gastegger, Maximilian F. S. J. Menger and 3 more

Chemical Science · 2019 · CC BY

doi:10.1039/c9sc01742a

Abstract

Machine learning enables excited-state molecular dynamics simulations including nonadiabatic couplings on nanosecond time scales.

Full text

Its licence does not allow us to show the full text. Read it at PubMed Central:

Read at PubMed Central

References 75

  1. 1.

    Goodfellow I., Bengio Y. and Courville A., Deep Learning, MIT Press, 2016.

    Not in our library

  2. 2.

    Silver D., Huang A., Maddison C. J., Guez A., Sifre L., van den Driessche G., Schrittwieser J., Antonoglou I., Panneershelvam V., Lanctot M., Dieleman S., Grewe D., Nham J., Kalchbrenner N., Sutskever I., Lillicrap T., Leach M., Kavukcuoglu K., Graepel T., Hassabis D. Nature. 2016;529:484-489.

    Not in our library10.1038/nature16961

  3. 3.

    Bansak K., Ferwerda J., Hainmueller J., Dillon A., Hangartner D., Lawrence D., Weinstein J. Science. 2018;359:325-329.

    Not in our library10.1126/science.aao4408

  4. 4.

    Sanchez-Lengeling B., Aspuru-Guzik A. Science. 2018;361:360-365.

    Not in our library10.1126/science.aat2663

  5. 5.

    Butler K. T., Davies D. W., Cartwright H., Isayev O., Walsh A. Nature. 2018;559:547-555.

    Not in our library10.1038/s41586-018-0337-2

  6. 6.

    Goldsmith B. R., Esterhuizen J., Liu J.-X., Bartel C. J., Sutton C. AIChE J. 2018;64:2311-2323.

    Not in our library

  7. 7.

    Cerullo G., Polli D., Lanzani G., De Silvestri S., Hashimoto H., Cogdell R. J. Science. 2002;298:2395-2398.

    Not in our library10.1126/science.1074685

  8. 8.

    Schultz T., Samoylova E., Radloff W., Hertel I. V., Sobolewski A. L., Domcke W. Science. 2004;306:1765-1768.

    Not in our library10.1126/science.1104038

  9. 9.

    Schreier W. J., Schrader T. E., Koller F. O., Gilch P., Crespo-Hernández C. E., Swaminathan V. N., Charell T., Zinth W., Kohler B. Science. 2007;315:625-629.

    Not in our library10.1126/science.1135428

  10. 10.

    Rauer C., Nogueira J. J., Marquetand P., González L. J. Am. Chem. Soc. 2016;138:15911-15916.

    Not in our library10.1021/jacs.6b06701

  11. 11.

    Romero E., Novoderezhkin V. I., Grondelle R. v. Nature. 2017;543:355.

    Not in our library10.1038/nature22012

  12. 12.

    Ahmad I., Ahmed S., Anwar Z., Sheraz M. A., Sikorski M. Int. J. Photoenergy. 2016;2016:1-19.

    Not in our library

  13. 13.

    Mathew S., Yella A., Gao P., Humphry-Baker R., Curchod B. F. E., Ashari-Astani N., Tavernelli I., Rothlisberger U., Nazeeruddin M. K., Grätzel M. Nat. Chem. 2014;6:242.

    Not in our library10.1038/nchem.1861

  14. 14.

    Bartók A. P., De S., Poelking C., Bernstein N., Kermode J. R., Csányi G., Ceriotti M. Sci. Adv. 2017;3:e1701816.

    Not in our library10.1126/sciadv.1701816

  15. 15.
  16. 16.
  17. 17.

    Rupp M. Int. J. Quantum Chem. 2015;115:1058-1073.

    Not in our library

  18. 18.

    von Lilienfeld O. A. Angew. Chem., Int. Ed. 2018;57:4164-4169.

    Not in our library10.1002/anie.201709686

  19. 19.

    Häse F., Galván I. F., Aspuru-Guzik A., Lindh R., Vacher M. Chem. Sci. 2019;10:2298-2307.

    Not in our library10.1039/c8sc04516j

  20. 20.

    Bartók A. P., Payne M. C., Kondor R., Csányi G. Phys. Rev. Lett. 2010;104:136403.

    Not in our library10.1103/physrevlett.104.136403

  21. 21.

    Li Z., Kermode J. R., De Vita A. Phys. Rev. Lett. 2015;114:096405.

    Not in our library10.1103/physrevlett.114.096405

  22. 22.

    Rupp M., Ramakrishnan R., von Lilienfeld O. A. J. Phys. Chem. Lett. 2015;6:3309-3313.

    Not in our library10.1021/acs.jpclett.5b00831

  23. 23.

    Behler J. J. Chem. Phys. 2016;145:170901.

    Not in our library10.1063/1.4966192

  24. 24.
  25. 25.

    Botu V., Batra R., Chapman J., Ramprasad R. J. Phys. Chem. C. 2017;121:511-522.

    Not in our library

  26. 26.

    Smith J. S., Isayev O., Roitberg A. E. Chem. Sci. 2017;8:3192-3203.

    Not in our library10.1039/c6sc05720a

  27. 27.

    Behler J. Angew. Chem., Int. Ed. 2017;56:12828-12840.

    Not in our library10.1002/anie.201703114

  28. 28.

    Zong H., Pilania G., Ding X., Ackland G. J., Lookman T. npj Comput. Mater. 2018;4:48.

    Not in our library

  29. 29.

    Bartók A. P., Kermode J., Bernstein N., Csányi G. Phys. Rev. X. 2018;8:041048.

    Not in our library

  30. 30.

    Xia R., Kais S. Nat. Commun. 2018;9:4195.

    Not in our library10.1038/s41467-018-06598-z

  31. 31.

    Chan H., Narayanan B., Cherukara M. J., Sen F. G., Sasikumar K., Gray S. K., Chan M. K. Y., Sankaranarayanan S. K. R. S. J. Phys. Chem. C. 2019;123:6941.

    Not in our library

  32. 32.

    Christensen A. S., Faber F. A., von Lilienfeld O. A. J. Chem. Phys. 2019;150:064105.

    Not in our library10.1063/1.5053562

  33. 33.

    Netzloff H. M., Collins M. A., Gordon M. S. J. Chem. Phys. 2006;124:154104.

    Not in our library10.1063/1.2185641

  34. 34.

    Bettens R. P. A., Collins M. A. J. Chem. Phys. 1999;111:816-826.

    Not in our library

  35. 35.

    Behler J., Reuter K., Scheffler M. Phys. Rev. B: Condens. Matter Mater. Phys. 2008;77:115421.

    Not in our library

  36. 36.

    Carbogno C., Behler J., Reuter K., Groß A. Phys. Rev. B: Condens. Matter Mater. Phys. 2010;81:035410.

    Not in our library

  37. 37.

    Häse F., Valleau S., Pyzer-Knapp E., Aspuru-Guzik A. Chem. Sci. 2016;7:5139-5147.

    Not in our library10.1039/c5sc04786b

  38. 38.

    Liu F., Du L., Zhang D., Gao J. Sci. Rep. 2017;7:1-12.

    Not in our library10.1038/s41598-017-09347-2

  39. 39.

    Hu D., Xie Y., Li X., Li L., Lan Z. J. Phys. Chem. Lett. 2018;9:2725-2732.

    Not in our library10.1021/acs.jpclett.8b00684

  40. 40.

    Dral P. O., Barbatti M., Thiel W. J. Phys. Chem. Lett. 2018;9:5660-5663.

    Not in our library10.1021/acs.jpclett.8b02469

  41. 41.

    Chen W.-K., Liu X.-Y., Fang W.-H., Dral P. O., Cui G. J. Phys. Chem. Lett. 2018;9:6702-6708.

    Not in our library10.1021/acs.jpclett.8b03026

  42. 42.

    Williams D. M. G., Eisfeld W. J. Chem. Phys. 2018;149:204106.

    Not in our library10.1063/1.5053664

  43. 43.

    Xie C., Zhu X., Yarkony D. R., Guo H. J. Chem. Phys. 2018;149:144107.

    Not in our library10.1063/1.5054310

  44. 44.

    Guan Y., Zhang D. H., Guo H., Yarkony D. R. Phys. Chem. Chem. Phys. 2019;21:14205-14213.

    Not in our library10.1039/c8cp06598e

  45. 45.

    Domcke W., Yarkony D. R. and Köppel H., Conical Intersections: Electronic Structure, Dynamics and Spectroscopy, WORLD SCIENTIFIC, 2004.

    Not in our library

  46. 46.

    Richter M., Marquetand P., González-Vázquez J., Sola I., González L. J. Chem. Theory Comput. 2011;7:1253-1258.

    Not in our library10.1021/ct2005819

  47. 47.

    Tully J. C. J. Chem. Phys. 1990;93:1061-1071.

    Not in our library

  48. 48.

    Mai S., Richter M., Ruckenbauer M., Oppel M., Marquetand P. and González L., SHARC2.0: Surface Hopping Including Arbitrary Couplings – Program Package for Non-Adiabatic Dynamics, sharc-md.org, 2018.

    Not in our library

  49. 49.

    Behler J. Int. J. Quantum Chem. 2015;115:1032-1050.

    Not in our library

  50. 50.

    Botu V., Ramprasad R. Int. J. Quantum Chem. 2015;115:1074-1083.

    Not in our library

  51. 51.

    Smith J. S., Nebgen B., Lubbers N., Isayev O., Roitberg A. E. J. Chem. Phys. 2018;148:241733.

    Not in our library10.1063/1.5023802

  52. 52.

    Marquetand P., Materny A., Henriksen N. E., Engel V. J. Chem. Phys. 2004;120:5871-5874.

    Not in our library10.1063/1.1695315

  53. 53.

    Bonafé F. P., Hernández F. J., Aradi B., Frauenheim T., Sánchez C. G. J. Phys. Chem. Lett. 2018;9:4355-4359.

    Not in our library10.1021/acs.jpclett.8b01659

  54. 54.

    Gastegger M., Marquetand P. J. Chem. Theory Comput. 2015;11:2187-2198.

    Not in our library10.1021/acs.jctc.5b00211

  55. 55.

    Akimov A. V. J. Phys. Chem. Lett. 2018;9:6096-6102.

    Not in our library10.1021/acs.jpclett.8b02826

  56. 56.

    Ryabinkin I. G., Joubert-Doriol L., Izmaylov A. F. Acc. Chem. Res. 2017;50:1785-1793.

    Not in our library10.1021/acs.accounts.7b00220

  57. 57.

    Matsika S., Krause P. Annu. Rev. Phys. Chem. 2011;62:621-643.

    Not in our library10.1146/annurev-physchem-032210-103450

  58. 58.

    Oloyede P., Mil'nikov G., Nakamura H. J. Chem. Phys. 2006;124:144110.

    Not in our library10.1063/1.2187978

  59. 59.

    Ishida T., Nanbu S., Nakamura H. Int. Rev. Phys. Chem. 2017;36:229-286.

    Not in our library

  60. 60.

    Zhu C., Kamisaka H., Nakamura H. J. Chem. Phys. 2002;116:3234-3247.

    Not in our library

  61. 61.

    Ishida T., Nanbu S., Nakamura H. J. Phys. Chem. A. 2009;113:4356-4366.

    Not in our library10.1021/jp8110315

  62. 62.

    Gao A.-H., Li B., Zhang P.-Y., Han K.-L. J. Chem. Phys. 2012;137:204305.

    Not in our library10.1063/1.4767459

  63. 63.

    Yu L., Xu C., Lei Y., Zhu C., Wen Z. Phys. Chem. Chem. Phys. 2014;16:25883-25895.

    Not in our library10.1039/c4cp03498h

  64. 64.

    Mai S., Marquetand P., González L. Int. J. Quantum Chem. 2015;115:1215-1231.

    Not in our library

  65. 65.

    Plasser F., Ruckenbauer M., Mai S., Oppel M., Marquetand P., González L. J. Chem. Theory Comput. 2016;12:1207.

    Not in our library10.1021/acs.jctc.5b01148

  66. 66.

    Lischka H., Shepard R., Pitzer R. M., Shavitt I., Dallos M., Müller T., Szalay P. G., Seth M., Kedziora G. S., Yabushita S., Zhang Z. Phys. Chem. Chem. Phys. 2001;3:664-673.

    Not in our library

  67. 67.

    van der Walt S., Colbert S. C., Varoquaux G. Comput. Sci. Eng. 2011;13:22-30.

    Not in our library

  68. 68.

    Theano Development Team, arXiv 1605.02688 [cs.SC], 2016.

    Not in our library

  69. 69.

    Neese F. Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2012;2:73-78.

    Not in our library

  70. 70.

    Levine B. G., Coe J. D., Martinez T. J. J. Phys. Chem. B. 2007;112:405-413.

    Not in our library10.1021/jp0761618

  71. 71.

    Bearpark M. J., Robb M. A., Schlegel H. B. Chem. Phys. Lett. 1994;223:269.

    Not in our library

  72. 72.

    Barbatti M., Aquino A. J. A., Lischka H. Mol. Phys. 2006;104:1053-1060.

    Not in our library

  73. 73.

    Herbst J., Heyne K., Diller R. Science. 2002;297:822-825.

    Not in our library10.1126/science.1072144

  74. 74.

    Yarkony D. R. J. Chem. Phys. 2005;123:204101.

    Not in our library10.1063/1.2114827

  75. 75.

    Hudock H. R., Levine B. G., Thompson A. L., Satzger H., Townsend D., Gador N., Ullrich S., Stolow A., Martínez T. J. J. Phys. Chem. A. 2007;111:8500-8508.

    Not in our library10.1021/jp0723665

Cited by papers we hold 4

Reads

Read by people on this page

None yet.

Checked or read by AI through naulon

None yet.

A person counts once a day per paper. We keep no cookie and no address: a reader is a hash that changes every day. Any month under five reads shows no number.

Are you an author?

Is this your paper?

Claim it to add your note and be paid when agents cite it. Free.