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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
Abstract
Machine learning enables excited-state molecular dynamics simulations including nonadiabatic couplings on nanosecond time scales.
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- 1.
Goodfellow I., Bengio Y. and Courville A., Deep Learning, MIT Press, 2016.
Not in our library
- 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.
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.
Sanchez-Lengeling B., Aspuru-Guzik A. Science. 2018;361:360-365.
Not in our library10.1126/science.aat2663
- 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.
Goldsmith B. R., Esterhuizen J., Liu J.-X., Bartel C. J., Sutton C. AIChE J. 2018;64:2311-2323.
Not in our library
- 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.
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.
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.
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.
Romero E., Novoderezhkin V. I., Grondelle R. v. Nature. 2017;543:355.
Not in our library10.1038/nature22012
- 12.
Ahmad I., Ahmed S., Anwar Z., Sheraz M. A., Sikorski M. Int. J. Photoenergy. 2016;2016:1-19.
Not in our library
- 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.
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.
- 16.
- 17.
Rupp M. Int. J. Quantum Chem. 2015;115:1058-1073.
Not in our library
- 18.
von Lilienfeld O. A. Angew. Chem., Int. Ed. 2018;57:4164-4169.
Not in our library10.1002/anie.201709686
- 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.
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.
Li Z., Kermode J. R., De Vita A. Phys. Rev. Lett. 2015;114:096405.
Not in our library10.1103/physrevlett.114.096405
- 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.
Behler J. J. Chem. Phys. 2016;145:170901.
Not in our library10.1063/1.4966192
- 24.
- 25.
Botu V., Batra R., Chapman J., Ramprasad R. J. Phys. Chem. C. 2017;121:511-522.
Not in our library
- 26.
Smith J. S., Isayev O., Roitberg A. E. Chem. Sci. 2017;8:3192-3203.
Not in our library10.1039/c6sc05720a
- 27.
Behler J. Angew. Chem., Int. Ed. 2017;56:12828-12840.
Not in our library10.1002/anie.201703114
- 28.
Zong H., Pilania G., Ding X., Ackland G. J., Lookman T. npj Comput. Mater. 2018;4:48.
Not in our library
- 29.
Bartók A. P., Kermode J., Bernstein N., Csányi G. Phys. Rev. X. 2018;8:041048.
Not in our library
- 30.
Xia R., Kais S. Nat. Commun. 2018;9:4195.
Not in our library10.1038/s41467-018-06598-z
- 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.
Christensen A. S., Faber F. A., von Lilienfeld O. A. J. Chem. Phys. 2019;150:064105.
Not in our library10.1063/1.5053562
- 33.
Netzloff H. M., Collins M. A., Gordon M. S. J. Chem. Phys. 2006;124:154104.
Not in our library10.1063/1.2185641
- 34.
Bettens R. P. A., Collins M. A. J. Chem. Phys. 1999;111:816-826.
Not in our library
- 35.
Behler J., Reuter K., Scheffler M. Phys. Rev. B: Condens. Matter Mater. Phys. 2008;77:115421.
Not in our library
- 36.
Carbogno C., Behler J., Reuter K., Groß A. Phys. Rev. B: Condens. Matter Mater. Phys. 2010;81:035410.
Not in our library
- 37.
Häse F., Valleau S., Pyzer-Knapp E., Aspuru-Guzik A. Chem. Sci. 2016;7:5139-5147.
Not in our library10.1039/c5sc04786b
- 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.
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.
Dral P. O., Barbatti M., Thiel W. J. Phys. Chem. Lett. 2018;9:5660-5663.
Not in our library10.1021/acs.jpclett.8b02469
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