Ursula Keller wins “Swiss Nobel” Marcel Benoist Prize- for pioneering work in ultrafast lasers
MUST2022 Conference- a great success!
New scientific highlights- by MUST PIs Wörner, Chergui, and Richardson
FELs of Europe prize for Jeremy Rouxel- “Development or innovative use of advanced instrumentation in the field of FELs”
Ruth Signorell wins Doron prizefor pioneering contributions to the field of fundamental aerosol science
New FAST-Fellow Uwe Thumm at ETH- lectures on Topics in Femto- and Attosecond Science
International Day of Women and Girls in Science- SSPh asked female scientists about their experiences
New scientific highlight- by MUST PIs Milne, Standfuss and Schertler
EU XFEL Young Scientist Award for Camila Bacellar,beamline scientist and group leader of the Alvra endstation at SwissFEL
Prizes for Giulia Mancini and Rebeca Gomez CastilloICO/IUPAP Young Scientist Prize in Optics & Ernst Haber 2021
Nobel Prize in Chemistry awarded to RESOLV Member Benjamin List- for the development of asymmetric organocatalysis
NCCR MUST at Scientifica 2021- Lightning, organic solar cells, and virtual molecules

Research publications 2020 A - L

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Ahlawat, P., Dar, M.I., Piaggi, P., Grätzel, M., Parrinello, M., and Röthlisberger, U. (2020). Atomistic Mechanism of the Nucleation of Methylammonium Lead Iodide Perovskite from Solution. Chem Mater 32, 529-536. (10.1021/acs.chemmater.9b04259)

Arnold, J., Koner, D., Käser, S., Singh, N., Bemish, R.J., and Meuwly, M. (2020). Machine Learning for Observables: Reactant to Product State Distributions for Atom-Diatom Collisions. J Phys Chem A 124, 7177-7190. (10.1021/acs.jpca.0c05173), dataset available:

Avalos, C.E., Richert, S., Socie, E., Karthikeyan, G., Casano, G., Stevanato, G., Kubicki, D.J., Moser, J.E., Timmel, C.R., Lelli, M., Rossini, A.J., Ouari, O., and Emsley, L. (2020). Enhanced Intersystem Crossing and Transient Electron Spin Polarization in a Photoexcited Pentacene-Trityl Radical. J Phys Chem A 124, 6068-6075 (10.1021/acs.jpca.0c03498)

Bacellar, C., Kinschel, D., Mancini, G.F., Ingle, R.A., Rouxel, J., Cannelli, O., Cirelli, C., Knopp, G., Szlachetko, J., Lima, F.A., Menzi, S., Pamfilidis, G., Kubicek, K., Khakhulin, D., Gawelda, W., Rodriguez-Fernandez, A., Biednov, M., Bressler, C., Arrell, C.A., Johnson, P.J.M., Milne, C.J., and Chergui, M. (2020). Spin cascade and doming in ferric hemes: Femtosecond X-ray absorption and X-ray emission studies. Proc Natl Acad Sci USA 117, 21914 (

Balčiūnas, T., Smith, A.D., Chang, Y.P., Schmidt, C., Zinchenko, K., Nunes, F.B., Svoboda, V., Rossi, E., Yin, Z., Wolf, J.-P., and Wörner, H.J. (2020). Femtosecond soft–X–Ray absorption spectroscopy of liquids with a water-window high-harmonic source. Paper presented at: The 22nd International Conference on Ultrafast Phenomena 2020 (Washington, D.C.: Optical Society of America).

Baldini, E., Palmieri, T., Dominguez, A., Rubio, A., and Chergui, M. (2020a). Giant Exciton Mott Density in Anatase TiO2. PhysRev Lett 125, 116403 (10.1103/PhysRevLett.125.116403)

Baldini, E., Sentef, M.A., Acharya, S., Brumme, T., Sheveleva, E., Lyzwa, F., Pomjakushina, E., Bernhard, C., Schilfgaarde, M.v., Carbone, F., Rubio, A., and Weber, C. (2020b). Electron-Phonon-Driven Three-Dimensional Metallicity in an Insulating Cuprate. Proc Natl Acad Sci USA 117, 6409-6416 (10.1073/pnas.1919451117)

Ban, L., Yoder, B.L., and Signorell, R. (2020). Photoemission from Free Particles and Droplets. In Annu Rev Phys Chem, M.A. Johnson, and T.J. Martinez, eds., pp. 315-334 (10.1146/annurev-physchem-071719-022655)

Ban, L.R., West, C.W., Chasovskikh, E., Gartmann, T.E., Yoder, B.L., and Signorell, R. (2020b). Below Band Gap Formation of Solvated Electrons in Neutral Water Clusters. J Phys Chem A 124, 7959-7965. (10.1021/acs.jpca.0c06935) Ruth Signorell (

Begusic, T., and Vanicek, J. (2020). On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy. J Chem Phys 153 (10.1063/5.0031216), dataset available:

Bircher, M.P., and Röthlisberger, U. (2020). From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves. Computer Phys Commun 247, 106943 (10.1016/j.cpc.2019.106943), code available: The code has been implemented in CPMD 4.3 which can be obtained free of charge for academics at  The CPMD program is © 2000-2021 jointly by IBM Corp. and by Max Planck Institute, Stuttgart. It is distributed free of charge to non-profit Organizations under the CPMD Free License.

Bircher, M.P., Villard, J., and Röthlisberger, U. (2020). Efficient Treatment of Correlation Energies at the Basis-Set Limit by Monte Carlo Summation of Continuum States. J Chem Theory Comput 16, 6550-6559 (10.1021/acs.jctc.0c00724)

Bolnykh, V., Olsen, J.M.H., Meloni, S., Bircher, M.P., Ippoliti, E., Carloni, P., and Röthlisberger, U. (2020). MiMiC: Multiscale Modeling in Computational Chemistry. Frontiers Mol Biosci 7. (10.3389/fmolb.2020.00045), code available:,,

Bolnykh, V., Röthlisberger, U., and Carloni, P. (2020b). Biomolecular Simulation: a Perspective from High Performance Computing. Israel J Chem 60, 694-704 (10.1002/ijch.202000022) P. Carloni ( and and

Boziki, A., Kubicki, D.J., Mishra, A., Meloni, S., Emsley, L., Grätzel, M., and Röthlisberger, U. (2020). Atomistic Origins of the Limited Phase Stability of Cs+-Rich FAxCs(1–x)PbI3 Mixtures. Chem Mater 32, 2605-2614 (10.1021/acs.chemmater.0c00120)

Boziki, A., Mladenovic, M., Grätzel, M., and Röthlisberger, U. (2020). Why choosing the right partner is important: stabilization of ternary Cs(y)GUA(x)FA((1-y-x))PbI(3) perovskites. Phys Chem Chem Phys 22, 20880-20890 (10.1039/D0CP03882B) Ursula Röthlisberger (

Bozovic, O., Jankovic, B., and Hamm, P. (2020). Sensing the allosteric force. Nature Commun 11, 5841 (10.1038/s41467-020-19689-7)

Bozovic, O., Zanobini, C., Gulzar, A., Jankovic, B., Buhrke, D., Post, M., Wolf, S., Stock, G., and Hamm, P. (2020). Real-time observation of ligand-induced allosteric transitions in a PDZ domain. Proc Natl Acad Sci USA 117, 26031-26039 (), dataset available:

Brauer, J.C., Tsokkou, D., Sanchez, S., Droseros, N., Roose, B., Mosconi, E., Hua, X., Stolterfoht, M., Neher, D., Steiner, U., De Angelis, F., Abate, A., and Banerji, N. (2020). Comparing the excited-state properties of a mixed-cation–mixed-halide perovskite to methylammonium lead iodide. J Chem Phys 152, 104703 (10.1063/1.5133021)

Brauer, J.C., Tsokkou, D., Sanchez, S., Droseros, N., Roose, B., Mosconi, E., Hua, X., Stolterfoht, M., Neher, D., Steiner, U., De Angelis, F., Abate, A., and Banerji, N. (2020). Comparing the excited-state properties of a mixed-cation–mixed-halide perovskite to methylammonium lead iodide. J Chem Phys 152, 104703 (10.1063/1.5133021)

Buhrke, D., Oppelt, K.T., Heckmeier, P.J., Fernandez-Teran, R., and Hamm, P. (2020). Nanosecond protein dynamics in a red/green cyanobacteriochrome revealed by transient IR spectroscopy. J Chem Phys 153, 245101 (10.1063/5.0033107), dataset:

Burgos-Caminal, A., Socie, E., Bouduban, M.E.F., and Moser, J.E. (2020). Exciton and Carrier Dynamics in Two-Dimensional Perovskites. J Phys Chem Lett 11, 7692-7701 (10.1021/acs.jpclett.0c02425), dataset: (

Bürki, N., Grossenbacher, E., Cannizzo, A., Feurer, T., Langenegger, S.M., and Häner, R. (2020). DNA-organized artificial LHCs - testing the limits of chromophore segmentation. Org Biomol Chem 18, 6818-6822 (10.1039/D0OB01531H) , dataset:

Capelli, R., Lyu, W.P., Bolnykh, V., Meloni, S., Olsen, J.M.H., Röthlisberger, U., Parrinello, M., and Carloni, P. (2020). Accuracy of Molecular Simulation-Based Predictions of k(off) Values: A Metadynamics Study. J Phys Chem Lett 11, 6373-6381 (10.1021/acs.jpclett.0c00999)

Choi, S., and Vaníček, J. (2020). Which form of the molecular Hamiltonian is the most suitable for simulating the nonadiabatic quantum dynamics at a conical intersection? J Chem Phys 153, 211101 (10.1063/5.0033410)

Deng, Y., Zerdane, S., Xie, X., Divall, E., Johnson, P.J.M., Arrell, C., Lemke, H.T., Mankowsky, R., Oggenfuss, A., Svetina, C., Erny, C., Cirelli, C., Milne, C., Knopp, G., Beaud, P., and Johnson, S.L. (2020). Optical second harmonic generation in LiB3O5 modulated by intense femtosecond X-ray pulses. Opt Express 28, 11117-11127 (10.1364/OE.388911)

Devereux, M., Pezzella, M., Raghunathan, S., and Meuwly, M. (2020). Polarizable Multipolar Molecular Dynamics Using Distributed Point Charges. J Chem Theory Comput 16, 7267-7280 (10.1021/acs.jctc.0c00883), dataset:

Diamantis, P., Tavernelli, I., and Röthlisberger, U. (2020). Redox Properties of Native and Damaged DNA from Mixed Quantum Mechanical/Molecular Mechanics Molecular Dynamics Simulations. J Chem Theory Comput 16, 6690-6701 (10.1021/acs.jctc.0c00568), dataset:

Fang, W., Chen, J., Pedevilla, P., Li, X.-Z., Richardson, J.O., and Michaelides, A. (2020a). Origins of fast diffusion of water dimers on surfaces. Nature Commun 11, 1689 (10.1038/s41467-020-15377-8)

Fang, W., Zarotiadis, R.A., and Richardson, J.O. (2020). Revisiting nuclear tunnelling in the aqueous ferrous–ferric electron transfer. Phys Chem Chem Phys 2020, 214101. (10.1039/C9CP06841D)

Farrell, K.M., Ostrander, J.S., Jones, A.C., Yakami, B.R., Dicke, S.S., Middleton, C.T., Hamm, P., and Zanni, M.T. (2020). Shot-to-shot 2D IR spectroscopy at 100 kHz using a Yb laser and custom-designed electronics. Opt Express 28, 33584-33602. (

Fernandez-Teran, R., and Hamm, P. (2020). A closer look into the distance dependence of vibrational energy transfer on surfaces using 2D IR spectroscopy. J Chem Phys 153, 154706 (10.1063/5.0025787)

Fu, X.W., Barantani, F., Gargiulo, S., Madan, I., Berruto, G., LaGrange, T., Jin, L., Wu, J.Q., Vanacore, G.M., Carbone, F., and Zhu, Y.M. (2020). Nanoscale-femtosecond dielectric response of Mott insulators captured by two-color near-field ultrafast electron microscopy. Nature Commun 11 (10.1038/s41467-020-19636-6) Datasets available on request

Fuchs, J., Douguet, N., Donsa, S., Martin, F., Burgdörfer, J., Argenti, L., Cattaneo, L., and Keller, U. (2020). Time delays from one-photon transitions in the continuum. Optica 7, 154-161 (10.1364/OPTICA.378639), dataset:

Gao, X., Sailer, M.A.C., Liu, Y.D., Kelly, A., Richardson, J.O., and Geva, E. (2020). Benchmarking Quasiclassical Mapping Hamiltonian Methods for Simulating Electronically Nonadiabatic Molecular Dynamics. J Chem Theory Comput 16, 2883-2895. (10.1021/acs.jctc.9b01267)

Gatti, G., Crepaldi, A., Puppin, M., Tancogne-Dejean, N., Xian, L., De Giovannini, U., Roth, S., Polishchuk, S., Bugnon, P., Magrez, A., Berger, H., Frassetto, F., Poletto, L., Moreschini, L., Moser, S., Bostwick, A., Rotenberg, E., Rubio, A., Chergui, M., and Grioni, M. (2020). Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe. Phys Rev Lett 125. (10.1103/PhysRevLett.125.076401)

Gatti, G., Gosalbez-Martinez, D., Tsirkin, S.S., Fanciulli, M., Puppin, M., Polishchuk, S., Moser, S., Testa, L., Martino, E., Roth, S., Bugnon, P., Moreschini, L., Bostwick, A., Jozwiak, C., Rotenberg, E., Di Santo, G., Petaccia, L., Vobornik, I., Fujii, J., Wong, J., Jariwala, D., Atwater, H.A., Ronnow, H.M., Chergui, M., Yazyev, O.V., Grioni, M., and Crepaldi, A. (2020). Radial Spin Texture of the Weyl Fermions in Chiral Tellurium. Phys Rev Lett 125 (10.1103/PhysRevLett.125.216402)

Gazzetto, M., Artizzu, F., Attar, S.S., Marchio, L., Pilia, L., Rohwer, E.J., Feurer, T., Deplano, P., and Cannizzo, A. (2020). Anti-Kasha Conformational Photoisomerization of a Heteroleptic Dithiolene Metal Complex Revealed by Ultrafast Spectroscopy. J Phys Chem A 124, 10687-10693 (10.1021/acs.jpca.0c07794)

Gazzetto, M., Sciortino, A., Nazari, M., Rohwer, E., Giammona, G., Mauro, N., Feurer, T., Messina, F., and Cannizzo, A. (2020). Photocycle of Excitons in Nitrogen-Rich Carbon Nanodots: Implications for Photocatalysis and Photovoltaics. ACS Appl Nano Mater 3, 6925-6934 (10.1021/acsanm.0c01259)

Gelvez-Rueda, M.C., Ahlawat, P., Merten, L., Jahanbakhshi, F., Mladenovic, M., Hinderhofer, A., Dar, M.I., Li, Y., Ducinskas, A., Carlsen, B., Tress, W., Ummadisingu, A., Zakeeruddin, S.M., Schreiber, F., Hagfeldt, A., Röthlisberger, U., Grozema, F.C., Milic, J.V., and Grätzel, M. (2020). Formamidinium-Based Dion-Jacobson Layered Hybrid Perovskites: Structural Complexity and Optoelectronic Properties. Adv Func Mater 30. (10.1002/adfm.202003428), dataset:

Golubev, N.V., Begušić, T., and Vaníček, J. (2020). On-the-Fly Ab Initio Semiclassical Evaluation of Electronic Coherences in Polyatomic Molecules Reveals a Simple Mechanism of Decoherence. Phys Rev Lett 125, 083001 (10.1103/PhysRevLett.125.083001)

Gong, X., Heck, S., Jelovina, D., and Wörner, H.J. (2020). Attosecond spectroscopy of size-resolved water clusters. Paper presented at: The 22nd International Conference on Ultrafast Phenomena 2020 (Washington, D.C.: Optical Society of America).

Grad, L., Novotny, Z., Hengsberger, M., and Osterwalder, J. (2020). Influence of surface defect density on the ultrafast hot carrier relaxation and transport in Cu2O photoelectrodes. Sci Rep 10. (10.1038/s41598-020-67589-z)

Grad, L., von Rohr, F., Zhao, J.Z., Hengsberger, M., and Osterwalder, J. (2020). Photoexcited charge carrier dynamics in Sb2Se3(100). Phys Rev Mater 4. (10.1103/PhysRevMaterials.4.105404)

Heller, E.R., and Richardson, J.O. (2020). Instanton formulation of Fermi’s golden rule in the Marcus inverted regime. J Chem Phys 152, 034106 (10.1063/1.5137823)

Heller, E.R., and Richardson, J.O. (2020). Semiclassical instanton formulation of Marcus–Levich–Jortner theory. J Chem Phys 152, 244117 (10.1063/5.0013521)

Hengsberger, M., Leuenberger, D., Schuler, A., Roth, S., and Muntwiler, M. (2020). Dynamics of excited interlayer states in hexagonal boron nitride monolayers. J Phys D: Appl Phys 53, 203001 (10.1088/1361-6463/ab70c6)

Hong, L., Milić, J.V., Ahlawat, P., Mladenović, M., Kubicki, D.J., Jahanabkhshi, F., Ren, D., Gélvez-Rueda, M.C., Ruiz-Preciado, M.A., Ummadisingu, A., Liu, Y., Tian, C., Pan, L., Zakeeruddin, S.M., Hagfeldt, A., Grozema, F.C., Röthlisberger, U., Emsley, L., Han, H., and Grätzel, M. (2020). Guanine-Stabilized Formamidinium Lead Iodide Perovskites. Angew Chem Int Ed 59, 4691-4697. (10.1002/anie.201912051), dataset:

Hrisafov, S., Pupeikis, J., Chevreuil, P.A., Brunner, F., Phillips, C.R., Gallmann, L., and Keller, U. (2020). High-power few-cycle near-infrared OPCPA for soft X-ray generation at 100 kHz. Opt Express 28, 40145-40154 (10.1364/OE.412564)

Huang, P., Schonenberger, T., Cantoni, M., Heinen, L., Magrez, A., Rosch, A., Carbone, F., and Ronnow, H.M. (2020). Melting of a skyrmion lattice to a skyrmion liquid via a hexatic phase. Nature Nanotechnol 15, 761-767 (10.1038/s41565-020-0716-3) datasets available on request (large size, very diverse)

Jahanbakhshi, F., Mladenovic, M., Kneschaurek, E., Merten, L., Gelvez-Rueda, M.C., Ahlawat, P., Li, Y., Ducinskas, A., Hinderhofer, A., Dar, M.I., Tress, W., Carlsen, B., Ummadisingu, A., Zakeeruddin, S.M., Hagfeldt, A., Schreiber, F., Grozema, F.C., Röthlisberger, U., Milic, J.V., and Grätzel, M. (2020). Unravelling the structural complexity and photophysical properties of adamantyl-based layered hybrid perovskites. J Mater Chem A 8, 17732-17740 (10.1039/D0TA05022A) Data:

Jiang, H.Y., Ren, Y.M., Zhang, W.W., Wu, Y.Z., Socie, E.C., Carlsen, B.I., Moser, J.E., Tian, H., Zakeeruddin, S.M., Zhu, W.H., and Grätzel, M. (2020). Phenanthrene-Fused-Quinoxaline as a Key Building Block for Highly Efficient and Stable Sensitizers in Copper-Electrolyte-Based Dye-Sensitized Solar Cells. Angew Chem Int Ed 59, 9324-9329 (10.1002/anie.202000892)

Jordan, I., Huppert, M., Rattenbacher, D., Peper, M., Jelovina, D., Perry, C., von Conta, A., Schild, A., and Wörner, H.J. (2020). Attosecond spectroscopy of liquid water. Science 369, 974 (10.1126/science.abb0979)

Karvounis, A., Timpu, F., Vogler-Neuling, V.V., Savo, R., and Grange, R. (2020). Barium Titanate Nanostructures and Thin Films for Photonics. Adv Opt Mater 8. (10.1002/adom.202001249)

Käser, S., Koner, D., Christensen, A.S., von Lilienfeld, O.A., and Meuwly, M. (2020). Machine Learning Models of Vibrating H2CO: Comparing Reproducing Kernels, FCHL, and PhysNet. J Phys Chem A 124, 8853-8865. (10.1021/acs.jpca.0c05979), dataset:

Käser, S., Unke, O.T., and Meuwly, M. (2020). Isomerization and decomposition reactions of acetaldehyde relevant to atmospheric processes from dynamics simulations on neural network-based potential energy surfaces. J Chem Phys 152. (10.1063/5.0008223), dataset:

Käser, S., Unke, O.T., and Meuwly, M. (2020c). Reactive Dynamics and Spectroscopy of Hydrogen Transfer from Neural Network-Based Reactive Potential Energy Surfaces. New J Phys, 1911.09475 (10.1088/1367-2630/ab81b5), dataset:

Kilin, V., Campargue, G., Fureraj, I., Sakong, S., Sabri, T., Riporto, F., Vieren, A., Mugnier, Y., Mas, C., Staedler, D., Collins, J.M., Bonacina, L., Vogel, A., Capobianco, J.A., and Wolf, J.-P. (2020). Wavelength-Selective Nonlinear Imaging and Photo-Induced Cell Damage by Dielectric Harmonic Nanoparticles. ACS Nano 14, 4087-4095. (10.1021/acsnano.9b08813)

Kinschel, D., Bacellar, C., Cannelli, O., Sorokin, B., Katayama, T., Mancini, G.F., Rouxel, J.R., Obara, Y., Nishitani, J., Ito, H., Ito, T., Kurahashi, N., Higashimura, C., Kudo, S., Keane, T., Lima, F.A., Gawelda, W., Zalden, P., Schulz, S., Budarz, J.M., Khakhulin, D., Galler, A., Bressler, C., Milne, C.J., Penfold, T., Yabashi, M., Suzuki, T., Misawa, K., and Chergui, M. (2020). Femtosecond X-ray emission study of the spin cross-over dynamics in haem proteins. Nature Commun 11, 4145. (10.1038/s41467-020-17923-w), dataset:

Koner, D., Bemish, R.J., and Meuwly, M. (2020). Dynamics on Multiple Potential Energy Surfaces: Quantitative Studies of Elementary Processes Relevant to Hypersonics. J Phys Chem A 124, 6255-6269 (10.1021/acs.jpca.0c01870), datasets: (,,

Koner, D., and Meuwly, M. (2020). Permutationally Invariant, Reproducing Kernel-Based Potential Energy Surfaces for Polyatomic Molecules: From Formaldehyde to Acetone. J Chem Theory Comput 16, 5474-5484 (10.1021/acs.jctc.0c00535)

Koner, D., Salehi, S.M., Mondal, P., and Meuwly, M. (2020). Non-conventional force fields for applications in spectroscopy and chemical reaction dynamics. J Chem Phys 153. (10.1063/5.0009628)

Koner, D., Schwilk, M., Patra, S., Bieske, E.J., and Meuwly, M. (2020). N-3(+): Full-dimensional ground state potential energy surface, vibrational energy levels, and dynamics. J Chem Phys 153. (10.1063/5.0011957), dataset:

Koner, D., Veliz, J.C.S., Bemish, R.J., and Meuwly, M. (2020). Accurate reproducing kernel-based potential energy surfaces for the triplet ground states of N2O and dynamics for the N plus NO <-> O + N(2)and N-2+ O -> 2N+O reactions. Phys Chem Chem Phys 22, 18488-18498. (10.1039/D0CP02509G), dataset:

Krainova, N., Grede, A.J., Tsokkou, D., Banerji, N., and Giebink, N.C. (2020). Polaron Photoconductivity in the Weak and Strong Light-Matter Coupling Regime. Phys Rev Lett 124, 177401. (10.1103/PhysRevLett.124.177401)

Krauspe, P., Banerji, N., and Rehault, J. (2020). Effective detection of weak terahertz pulses in electro-optic sampling at kilohertz repetition rate. JOSA B - Opt Phys 37, 127-132. (10.1364/JOSAB.37.000127)

Kruger, C., Fuchs, J., Cattaneo, L., and Keller, U. (2020). Attosecond resolution from free running interferometric measurements. Opt Express 28, 12862-12871. (10.1364/OE.391791), dataset:


Krauspe, P., Banerji, N., and Rehault, J. (2020). Effective detection of weak terahertz pulses in electro-optic sampling at kilohertz repetition rate. JOSA B - Opt Phys 37, 127-132. (10.1364/JOSAB.37.000127)
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