Ursula Keller wins “Swiss Nobel” Marcel Benoist Prize
Farewell: the NCCR MUST ended 
MUST2022 Conference
New scientific highlights
FELs of Europe prize for Jeremy Rouxel
Ruth Signorell wins Doron prize
New FAST-Fellow Uwe Thumm at ETH
International Day of Women and Girls in Science
New scientific highlight
EU XFEL Young Scientist Award for Camila Bacellar,
Prizes for Giulia Mancini and Rebeca Gomez Castillo
Nobel Prize in Chemistry awarded to RESOLV Member Benjamin List
Hans Jakob Wörner invited to give the „New Horizons Solvay Lectures” 
Unusual keynote talk at an international scientific conference
NCCR MUST at Scientifica 2021Research publications 2013 A - K
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Ajdarzadeh, A., Consani, C., Bräm, O., Tortschanoff, A., Cannizzo, A., and Chergui, M. Ultraviolet transient absorption, transient grating and photon echo studies of aqueous tryptophan. Chem Phys 422, 47-52 (10.1016/j.chemphys.2013.01.036).
Angulo, G., Cuetos, A., Rosspeintner, A., and Vauthey, E. (2013) Experimental Evidence of the Relevance of Orientational Correlations in Photoinduced Bimolecular Reactions in Solution. J Phys Chem A 117, 8814-8825 (10.1021/jp407203r).
Ardana-Lamas, F., Lambert, G., Trisorio, A., Vodungbo, B., Malka, V., Zeitoun, P., and Hauri, C.P. (2013) Spectral characterization of fully phase-matched high harmonics generated in a hollow waveguide for free-electron laser seeding. New J Phys 15, 073040 (10.1088/1367-2630/15/7/073040).
Beierlein, F.R., Krause, A.M., Jager, C.M., Fita, P., Vauthey, E., and Clark, T. (2013) Molecular Dynamics Simulations of Liquid Phase Interfaces: Understanding the Structure of the Glycerol/Water-Dodecane System. Langmuir 29, 11898-11907 (10.1021/la4021355).
Beil, K., Saraceno, C.J., Schriber, C., Emaury, F., Heckl, O.H., Baer, C.R.E., Golling, M., Südmeyer, T., Keller, U., Kränkel, C., and Huber, G. (2013) Yb-doped mixed sesquioxides for ultrashort pulse generation in the thin disk laser setup. Appl Phys B 113, 13-18 ( 10.1007/s00340-013-5433-2).
Béjot, P., Cormier, E., Hertz, E., Lavorel, B., Kasparian, J., Wolf, J.P., and Faucher, O. (2013) High-Field Quantum Calculation Reveals Time-Dependent Negative Kerr Contribution. Phys Rev Lett 110, 043902 (10.1103/PhysRevLett.110.043902).
Bencivenga, F., Baroni, S., Carbone, C., Chergui, M., Danailov, M.B., De Ninno, G., Kiskinova, M., Raimondi, L., Svetina, C., and Masciovecchio, C. (2013) Nanoscale dynamics by short-wavelength four wave mixing experiments. New J Phys 15, 123023 (10.1088/1367-2630/15/12/123023).
Bereau, T., Kramer, C., and Meuwly, M. (2013) Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations. J Chem Theory Comput 9, 5450-5459 (10.1021/ct400803f).
Bereau, T., Kramer, C., Monnard, F.W., Nogueira, E.S., Ward, T.R., and Meuwly, M. (2013) Scoring Multipole Electrostatics in Condensed-Phase Atomistic Simulations. J Phys Chem B 117, 5460-5471 (10.1021/jp400593c).
Bernhard, C., Bessire, B., Feurer, T., and Stefanov, A. (2013) Shaping frequency-entangled qudits. Phys Rev A 88, 032322 (10.1103/PhysRevA.88.032322).
Bodi, A., Hemberger, P., and Gerber, T. (2013) A robust link between the thermochemistry of urea and isocyanic acid by dissociative photoionization. J Chem Thermodyn 58, 292-299 (10.1016/j.jct.2012.11.013).
Bodi, A., Hemberger, P., Osborn, D.L., and Sztaray, B. (2013) Mass-Resolved Isomer-Selective Chemical Analysis with Imaging Photoelectron Photoion Coincidence Spectroscopy. J Phys Chem Lett 4, 2948-2952 (10.1021/jz401500c).
Boge, R., Cirelli, C., Landsman, A.S., Heuser, S., Ludwig, A., Maurer, J., Weger, M., Gallmann, L., and Keller, U. (2013) Probing Nonadiabatic Effects in Strong-Field Tunnel Ionization. Phys Rev Lett 111, 103003 (10.1103/PhysRevLett.111.103003).
Bornhauser, P., Sych, Y., Knopp, G., Gerber, T., and Radi, P.P. (2013) Re-visiting the observation of the vibronic sequence of the C2 Swan system. Chem Phys Letters 572, 16-20 (10.1016/j.cplett.2013.04.011).
Bräm, O., Messina, F., Baranoff, E., Cannizzo, A., Nazeeruddin, M.K., and Chergui, M. (2013) Ultrafast Relaxation Dynamics of Osmium-Polypyridine Complexes in Solution. J Phys Chem C 117, 15958-15966 (10.1021/jp405362e).
Brown, M.A., Duyckaerts, N., Redondo, A.B., Jordan, I., Nolting, F., Kleibert, A., Ammann, M., Wörner, H.J., van Bokhoven, J.A., and Abbas, Z. (2013) Effect of Surface Charge Density on the Affinity of Oxide Nanoparticles for the Vapor-Water Interface. Langmuir 29, 5023-5029 (10.1021/la4005054).
Brown, M.A., Jordan, I., Redondo, A.B., Kleibert, A., Wörner, H.J., and van Bokhoven, J.A. (2013) In situ photoelectron spectroscopy at the liquid/nanoparticle interface. Surf Sci 610, 1-6 (10.1016/j.susc.2013.01.012).
Brown, M.A., Redondo, A.B., Jordan, I., Duyckaerts, N., Lee, M.T., Ammann, M., Nolting, F., Kleibert, A., Huthwelker, T., Machler, J.P., Birrer, M., Honegger, J., Wetter, R., Wörner, H.J., and van Bokhoven, J.A. (2013) A new endstation at the Swiss Light Source for ultraviolet photoelectron spectroscopy, X-ray photoelectron spectroscopy, and X-ray absorption spectroscopy measurements of liquid solutions. Rev Sci Instrum 84, 073904 (10.1063/1.4812786).
Brunner, F.D.J., and Feurer, T.(2013) Antireflection coatings optimized for single-cycle THz pulses. Appl Opt 52, 3829-3832 (10.1364/AO.52.003829).
Buchli, B., Waldauer, S.A., Walser, R., Donten, M.L., Pfister, R., Blöchliger, N., Steiner, S., Caflisch, A., Zerbe, O., and Hamm, P. (2013) Kinetic response of a photoperturbed allosteric protein. Proc Natl Acad Sci USA 110, 11725-11730 (10.1073/pnas.1306323110).
Capano, G., Penfold, T.J., Besley, N.A., Milne, C.J., Reinhard, M., Rittmann-Frank, H., Glatzel, P., Abela, R., Röthlisberger, U., Chergui, M., and Tavernelli, I. (2013) The role of Hartree-Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited Fe(bpy)(3) (2+). Chem Phys Lett 580, 179-184 (10.1016/j.cplett.2013.06.060).
Caviezel, A., Mariager, S.O., Johnson, S.L., Möhr-Vorobeva, E., Huang, S.W., Ingold, G., Staub, U., Milne, C.J., Cheong, S.W., and Beaud, P. (2013) Identification of coherent lattice modulations coupled to charge and orbital order in a manganite. Phys Rev B 87, 205104 ( 10.1103/PhysRevB.87.205104) . Selected as Editors' Suggestion.
Caviezel, A., Staub, U., Johnson, S.L., Mariager, S.O., Ingold, G., Möhr-Vorobeva, E., Garganourakis, M., Huang, S.W., Milne, C.J., Jia, Q.X., Jia, Q.X., Cheong, S.W., and Beaud, P. (2013) Optical and x-ray time resolved study of the structural transition in mixed valence manganites. EPJ Web Conf 41, 03002 (10.1051/epjconf/20134103002).
Chergui, M. (2013). Ultrafast Studies of the Light-Induced Spin Change in Fe(II)-Polypyridine Complexes. In Spin-Crossover Materials (John Wiley & Sons Ltd), 405-424 (10.1002/9781118519301.ch15).
Chergui, M., Cundiff, S., De Vivie-Riedle, R., Taylor, A.J., and Yamanouchi, K., eds. (2013). XVIIIth International Conference on Ultrafast Phenomena (Paris: EPJ Web of Conferences).
Chuang, Y.D., Lee, W.S., Kung, Y.F., Sorini, A.P., Moritz, B., Moore, R.G., Patthey, L., Trigo, M., Lu, D.H., Kirchmann, P.S., Yi, M., Krupin, O., Langner, M., Zhu, Y., Zhou, S.Y., Reis, D.A., Huse, N., Robinson, J.S., Kaindl, R.A., Schoenlein, R.W., Johnson, S.L., Forst, M., Doering, D., Denes, P., Schlotter, W.F., Turner, J.J., Sasagawa, T., Hussain, Z., Shen, Z.X., and Devereaux, T.P. (2013) Real-Time Manifestation of Strongly Coupled Spin and Charge Order Parameters in Stripe-Ordered La1.75Sr0.25NiO4 Nickelate Crystals Using Time-Resolved Resonant X-Ray Diffraction. Phys Rev Lett 110, 127404 (10.1103/PhysRevLett.110.127404).
Cocco, D., Abela, R., Amann, J.W., Chow, K., Emma, P.J., Feng, Y.P., Gassner, G.L., Hastings, J., Heimann, P., Huang, Z.R., Loos, H., Montanez, P.A., Morton, D., Nuhn, H.D., Ratner, D.F., Rodes, L.N., Flechsig, U., Welch, J.J., and Wu, J.H. (2013). The Optical Design of the Soft X-ray Self Seeding at LCLS. In: X-Ray Lasers and Coherent X-Ray Sources: Development and Applications X, A. Klisnick, and C.S. Menoni, eds. (10.1117/12.2024402).
Consani, C., Auböck, G., van Mourik, F., and Chergui, M. (2013) Ultrafast Tryptophan-to-Haem Electron Transfer in Myoglobins Revealed by UV 2D spectroscopy. Science 339, 1586-1589 (10.1126/science.1230758). See the Perspective article by J. R. Winkler: FRETting over the Spectroscopic Ruler, and our highlight page.
Cottet, M.J.G., Cantoni, M., Mansart, B., Alexander, D.T.L., Hebert, C., Zhigadlo, N.D., Karpinski, J., and Carbone, F. (2013) Quantitative imaging of flux vortices in the type-II superconductor MgB2 using cryo-Lorentz transmission electron microscopy. Phys Rev B 88, 014505 (10.1103/PhysRevB.88.014505).
Curchod, B.F.E., Penfold, T.J., Röthlisberger, U., and Tavernelli, I. (2013) Local Control Theory using Trajectory Surface Hopping and Linear-Response Time-Dependent Density Functional Theory. Chimia 67, 218-221 (10.2533/chimia.2013.218).
Curchod, B.F.E., Penfold, T.J., Rothlisberger, U., and Tavernelli, I. (2013a) Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory. Cent Eur J Phys 11, 1059-1065 (10.2478/s11534-013-0321-2).
Curchod, B.F.E., Röthlisberger, U., and Tavernelli, I. (2013b) Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory. ChemPhysChem 14, 1314-1340 (10.1002/cphc.201200941).
Dejoie, C., McCusker, L.B., Baerlocher, C., Abela, R., Patterson, B.D., Kunz, M., and Tamura, N. (2013) Using a non-monochromatic microbeam for serial snapshot crystallography. J Appl Cryst 46, 791-794 (10.1107/s0021889813005888).
Doemer, M., Guglielmi, M., Athri, P., Nagornova, N.S., Rizzo, T.R., Boyarkin, O.V., Tavernelli, I., and Röthlisberger, U. (2013a) Assessing the performance of computational methods for the prediction of the ground state structure of a cyclic decapeptide. Int J Quantum Chem 113, 808-814 (10.1002/qua.24085).
Doemer, M., Liberatore, E., Knaup, J.M., Tavernelli, I., and Rothlisberger, U. (2013) In situ parameterisation of SCC-DFTB repulsive potentials by iterative Boltzmann inversion. Molecular Physics 111, 3595-3607 (10.1080/00268976.2013.842011).
Doemer, M., Tavernelli, I., and Röthlisberger, U. (2013b) Intricacies of Describing Weak Interactions Involving Halogen Atoms within Density Functional Theory. J Chem Theory Comput 9, 955-964 (10.1021/ct3007524).
Donaldson, P.M., and Hamm, P. (2013) Gold Nanoparticle Capping Layers: Structure, Dynamics, and Surface Enhancement Measured Using 2D-IR Spectroscopy. Angew Chem Int Ed 52, 634-638 (10.1002/anie.201204973).
Donten, M.L., and Hamm, P. (2013) pH-jump induced alpha-helix folding of poly-L-glutamic acid. Chem Phys 422, 124-130 (10.1016/j.chemphys.2012.11.023).
El Nahhas, A., van der Veen, R.M., Penfold, T.J., Pham, V.T., Lima, F.A., Abela, R., Blanco-Rodriguez, A.M., Zalis, S., Vlcek, A., Tavernelli, I., Röthlisberger, U., Milne, C.J., and Chergui, M. (2013) X-ray Absorption Spectroscopy of Ground and Excited Rhenium-Carbonyl Diimine-Complexes: Evidence for a Two-Center Electron Transfer. J Phys Chem A 117, 361-369 (10.1021/jp3106502).
Emaury, F., Dutin, C.F., Saraceno, C.J., Trant, M., Heckl, O.H., Wang, Y.Y., Schriber, C., Gerome, F., Südmeyer, T., Benabid, F., and Keller, U. (2013) Beam delivery and pulse compression to sub-50 fs of a modelocked thin-disk laser in a gas-filled Kagome-type HC-PCF fiber. Opt Express 21, 4986-4994 (10.1364/OE.21.004986).
Fedoseeva, M., Fita, P., and Vauthey, E. (2013) Excited-State Dynamics of Charged Dyes at Alkane/Water Interfaces in the Presence of Salts and Ionic Surfactants. Langmuir 29, 14865-14872 (10.1021/la402191p).
Först, M., Mankowsky, R., Bromberger, H., Fritz, D.M., Lemke, H., Zhu, D., Chollet, M., Tomioka, Y., Tokura, Y., Merlin, R., Hill, J.P., Johnson, S.L., and Cavalleri, A. (2013) Displacive lattice excitation through nonlinear phononics viewed by femtosecond X-ray diffraction. Solid State Commun 169, 24-27 (10.1016/j.ssc.2013.06.024).
Freyer, B., Zamponi, F., Juve, V., Stingl, J., Wörner, M., Elsaesser, T., and Chergui, M. (2013) Ultrafast inter-ionic charge transfer of transition-metal complexes mapped by femtosecond X-ray powder diffraction. J Chem Phys 138, 144504 (10.1063/1.4800223) .
Gallmann, L., Herrmann, J., Locher, R., Sabbar, M., Ludwig, A., Lucchini, M., and Keller, U. (2013) Resolving intra-atomic electron dynamics with attosecond transient absorption spectroscopy. Mol Phys 111, 2243-2250 (10.1080/00268976.2013.799298).
Gellrich, U., Himmel, D., Meuwly, M., and Breit, B. (2013) Realistic Energy Surfaces for Real-World Systems: An IMOMO CCSD(T):DFT Scheme for Rhodium-Catalyzed Hydroformylation with the 6-DPPon Ligand. Chem Eur J 19, 16272-16281 (10.1002/chem.201302132)
Gellrich-2013 (1.57 MB).
Gerber, T., Liu, Y., Knopp, G., Hemberger, P., Bodi, A., Radi, P.P., and Sych, Y. (2013) Charged particle velocity map image reconstruction with one-dimensional projections of spherical functions. Rev Sci Instrum 84, 033101 (10.1063/1.4793404).
Greif, M., Castiglioni, L., Seitsonen, A.P., Roth, S., Osterwalder, J., and Hengsberger, M. (2013) Photoelectron diffraction in the x-ray and ultraviolet regime: Sn-phthalocyanine on Ag(111). Phys Rev B 87 (10.1103/PhysRevB.87.085429).
Gundacker, S., Auffray, E., Di Vara, N., Frisch, B., Hillemanns, H., Jarron, P., Lang, B., Meyer, T., Mosquera-Vazquez, S., Vauthey, E., and Lecoq, P. (2013) SiPM time resolution: From single photon to saturation. Nucl Instr Meth Phys Res 718, 569-572 (10.1016/j.nima.2013.01.047).
Gupta, P.K., and Meuwly, M. (2013) Dynamics and vibrational spectroscopy of water at hydroxylated silica surfaces. Faraday Discuss 167, 329-346 (10.1039/C3FD00096F).
Guzenko, V.A., Mustonen, A., Helfenstein, P., Kirk, E., and Tsujino, S. (2013) High-density large-scale field emitter arrays for X-ray free electron laser cathodes. Microelectron Eng 111, 114-117 (10.1016/j.mee.2013.02.039) .
Hamm, P., and Stock, G. (2013) Vibrational conical intersections in the water dimer. Mol Phys 111, 2046-2056 (10.1080/00268976.2013.782438).
Hamm, P., Zewail, A.H., and Fleming, G.R. (2013) A tribute to Robin Hochstrasser Preface. Chem Phys 422, 1-7 (10.1016/j.chemphys.2013.05.003).
Helfenstein, P., Mustonen, A., Feurer, T., and Tsujino, S. (2013) Collimated Field Emission Beams from Metal Double-Gate Nanotip s Optically Excited via Surface Plasmon Resonance. Appl Phys Expr 6, 114301 (10.7567/apex.6.114301).
Hemberger, P., Trevitt, A.J., Ross, E., and da Silva, G. (2013) Direct Observation of para-Xylylene as the Decomposition Product of the meta-Xylyl Radical Using VUV Synchrotron Radiation. J Phys Chem Lett 4, 2546-2550 (10.1021/jz401207z).
Hernando, A., and Vanicek, J. (2013) Imaginary-time nonuniform mesh method for solving the multidimensional Schrödinger equation: Fermionization and melting of quantum Lennard-Jones crystals. Phys Rev A 88, 062107 (10.1103/PhysRevA.88.062107).
Herrmann, J., Weger, M., Locher, R., Sabbar, M., Riviere, P., Saalmann, U., Rost, J.M., Gallmann, L., and Keller, U. (2013) Virtual single-photon transition interrupted: Time-gated optical gain and loss. Phys Rev A 88, 043843 (10.1103/PhysRevA.88.043843).
Hofmann, C., Landsman, A.S., Cirelli, C., Pfeiffer, A.N., and Keller, U. (2013) Comparison of different approaches to the longitudinal momentum spread after tunnel ionization. J Phys B: At Mol Opt Phys 46, 125601 (10.1088/0953-4075/46/12/125601).
Johnson, S.L., Beaud, P., Mohr-Vorobeva, E., Caviezel, A., Ingold, G., and Milne, C.J. (2013) Direct observation of non-fully-symmetric coherent optical phonons by femtosecond x-ray diffraction. Phys Rev B 87, 05430 (10.1103/PhysRevB.87.054301).
Joly, P., Petrarca, M., Vogel, A., Pohl, T., Nagy, T., Jusforgues, Q., Simon, P., Kasparian, J., Weber, K., and Wolf, J.P. (2013) Laser-induced condensation by ultrashort laser pulses at 248 nm. Appl Phys Lett 102, 091112-091114 (10.1063/1.4794416)Joly-2013 (1.01 MB).
Joulaud, C., Mugnier, Y., Djanta, G., Dubled, M., Marty, J.C., Galez, C., Wolf, J.P., Bonacina, L., and Le Dantec, R. (2013) Characterization of the nonlinear optical properties of nanocrystals by Hyper Rayleigh Scattering. J Nanobiotechnology 11, S8 (10.1186/1477-3155-11-s1-s8).
Kartashov, D., Alisauskas, S., Pugzlys, A., Voronin, A., Zheltikov, A., Petrarca, M., Bejot, P., Kasparian, J., Wolf, J.P., and Baltuska, A. (2013) Mid-infrared laser filamentation in molecular gases. Opt Lett 38, 3194-3197 (10.1364/ol.38.003194).
Kiselev, D., Bonacina, L., and Wolf, J.P. (2013) A flash-lamp based device for fluorescence detection and identification of individual pollen grains. Rev Sci Instrum 84, 033302 (10.1063/1.4793792): see our highlight.
Koch, M., Rosspeintner, A., Adamczyk, K., Lang, B., Dreyer, J., Nibbering, E.T.J., and Vauthey, E. (2013) Real-Time Observation of the Formation of Excited Radical Ions in Bimolecular Photoinduced Charge Separation: Absence of the Marcus Inverted Region Explained. J Am Chem Soc 135, 9843-9848 (10.1021/ja403481v).
Kramer, C., Bereau, T., Spinn, A., Liedl, K.R., Gedeck, P., and Meuwly, M. (2013) Deriving Static Atomic Multipoles from the Electrostatic Potential. J Chem Inf Model 53, 3410-3417 (10.1021/ci400548w).
Kramer, C., Gedeck, P., and Meuwly, M. (2013) Multipole-Based Force Fields from ab Initio Interaction Energies and the Need for Jointly Refitting All Intermolecular Parameters. J Chem Theory Comput 9, 1499-1511 (10.1021/ct300888f).
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Afonina, S., Nenadl, O., Rondi, A., Bonacina, L., Extermann, J., Kiselev, D., Dolamic, I., Burgi, T., and Wolf, J.P. (2013) Discriminability of tryptophan containing dipeptides using quantum control. Appl Phys B 111, 541-549 (10.1007/s00340-013-5370-0).
Aiba, M., Beaud, P., Böge, M., Ingold, G., Keil, B., Lüdeke, A., Milas, N., Rivkin, L., Saá Hernández, Á., Schilcher, T., Schlott, V., and Streun, A. (2013) SLS: Pushing the Envelope Based on Stability. Synchrotron Radiation News 26, 4-8 (10.1080/08940886.2013.791208).Ajdarzadeh, A., Consani, C., Bräm, O., Tortschanoff, A., Cannizzo, A., and Chergui, M. Ultraviolet transient absorption, transient grating and photon echo studies of aqueous tryptophan. Chem Phys 422, 47-52 (10.1016/j.chemphys.2013.01.036).
Angulo, G., Cuetos, A., Rosspeintner, A., and Vauthey, E. (2013) Experimental Evidence of the Relevance of Orientational Correlations in Photoinduced Bimolecular Reactions in Solution. J Phys Chem A 117, 8814-8825 (10.1021/jp407203r).
Ardana-Lamas, F., Lambert, G., Trisorio, A., Vodungbo, B., Malka, V., Zeitoun, P., and Hauri, C.P. (2013) Spectral characterization of fully phase-matched high harmonics generated in a hollow waveguide for free-electron laser seeding. New J Phys 15, 073040 (10.1088/1367-2630/15/7/073040).
Beierlein, F.R., Krause, A.M., Jager, C.M., Fita, P., Vauthey, E., and Clark, T. (2013) Molecular Dynamics Simulations of Liquid Phase Interfaces: Understanding the Structure of the Glycerol/Water-Dodecane System. Langmuir 29, 11898-11907 (10.1021/la4021355).
Beil, K., Saraceno, C.J., Schriber, C., Emaury, F., Heckl, O.H., Baer, C.R.E., Golling, M., Südmeyer, T., Keller, U., Kränkel, C., and Huber, G. (2013) Yb-doped mixed sesquioxides for ultrashort pulse generation in the thin disk laser setup. Appl Phys B 113, 13-18 ( 10.1007/s00340-013-5433-2).
Béjot, P., Cormier, E., Hertz, E., Lavorel, B., Kasparian, J., Wolf, J.P., and Faucher, O. (2013) High-Field Quantum Calculation Reveals Time-Dependent Negative Kerr Contribution. Phys Rev Lett 110, 043902 (10.1103/PhysRevLett.110.043902).
Bencivenga, F., Baroni, S., Carbone, C., Chergui, M., Danailov, M.B., De Ninno, G., Kiskinova, M., Raimondi, L., Svetina, C., and Masciovecchio, C. (2013) Nanoscale dynamics by short-wavelength four wave mixing experiments. New J Phys 15, 123023 (10.1088/1367-2630/15/12/123023).
Bereau, T., Kramer, C., and Meuwly, M. (2013) Leveraging Symmetries of Static Atomic Multipole Electrostatics in Molecular Dynamics Simulations. J Chem Theory Comput 9, 5450-5459 (10.1021/ct400803f).
Bereau, T., Kramer, C., Monnard, F.W., Nogueira, E.S., Ward, T.R., and Meuwly, M. (2013) Scoring Multipole Electrostatics in Condensed-Phase Atomistic Simulations. J Phys Chem B 117, 5460-5471 (10.1021/jp400593c).
Bernhard, C., Bessire, B., Feurer, T., and Stefanov, A. (2013) Shaping frequency-entangled qudits. Phys Rev A 88, 032322 (10.1103/PhysRevA.88.032322).
Bodi, A., Hemberger, P., and Gerber, T. (2013) A robust link between the thermochemistry of urea and isocyanic acid by dissociative photoionization. J Chem Thermodyn 58, 292-299 (10.1016/j.jct.2012.11.013).
Bodi, A., Hemberger, P., Osborn, D.L., and Sztaray, B. (2013) Mass-Resolved Isomer-Selective Chemical Analysis with Imaging Photoelectron Photoion Coincidence Spectroscopy. J Phys Chem Lett 4, 2948-2952 (10.1021/jz401500c).
Boge, R., Cirelli, C., Landsman, A.S., Heuser, S., Ludwig, A., Maurer, J., Weger, M., Gallmann, L., and Keller, U. (2013) Probing Nonadiabatic Effects in Strong-Field Tunnel Ionization. Phys Rev Lett 111, 103003 (10.1103/PhysRevLett.111.103003).
Bornhauser, P., Sych, Y., Knopp, G., Gerber, T., and Radi, P.P. (2013) Re-visiting the observation of the vibronic sequence of the C2 Swan system. Chem Phys Letters 572, 16-20 (10.1016/j.cplett.2013.04.011).
Bräm, O., Messina, F., Baranoff, E., Cannizzo, A., Nazeeruddin, M.K., and Chergui, M. (2013) Ultrafast Relaxation Dynamics of Osmium-Polypyridine Complexes in Solution. J Phys Chem C 117, 15958-15966 (10.1021/jp405362e).
Brown, M.A., Duyckaerts, N., Redondo, A.B., Jordan, I., Nolting, F., Kleibert, A., Ammann, M., Wörner, H.J., van Bokhoven, J.A., and Abbas, Z. (2013) Effect of Surface Charge Density on the Affinity of Oxide Nanoparticles for the Vapor-Water Interface. Langmuir 29, 5023-5029 (10.1021/la4005054).
Brown, M.A., Jordan, I., Redondo, A.B., Kleibert, A., Wörner, H.J., and van Bokhoven, J.A. (2013) In situ photoelectron spectroscopy at the liquid/nanoparticle interface. Surf Sci 610, 1-6 (10.1016/j.susc.2013.01.012).
Brown, M.A., Redondo, A.B., Jordan, I., Duyckaerts, N., Lee, M.T., Ammann, M., Nolting, F., Kleibert, A., Huthwelker, T., Machler, J.P., Birrer, M., Honegger, J., Wetter, R., Wörner, H.J., and van Bokhoven, J.A. (2013) A new endstation at the Swiss Light Source for ultraviolet photoelectron spectroscopy, X-ray photoelectron spectroscopy, and X-ray absorption spectroscopy measurements of liquid solutions. Rev Sci Instrum 84, 073904 (10.1063/1.4812786).
Brunner, F.D.J., and Feurer, T.(2013) Antireflection coatings optimized for single-cycle THz pulses. Appl Opt 52, 3829-3832 (10.1364/AO.52.003829).
Buchli, B., Waldauer, S.A., Walser, R., Donten, M.L., Pfister, R., Blöchliger, N., Steiner, S., Caflisch, A., Zerbe, O., and Hamm, P. (2013) Kinetic response of a photoperturbed allosteric protein. Proc Natl Acad Sci USA 110, 11725-11730 (10.1073/pnas.1306323110).
Capano, G., Penfold, T.J., Besley, N.A., Milne, C.J., Reinhard, M., Rittmann-Frank, H., Glatzel, P., Abela, R., Röthlisberger, U., Chergui, M., and Tavernelli, I. (2013) The role of Hartree-Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited Fe(bpy)(3) (2+). Chem Phys Lett 580, 179-184 (10.1016/j.cplett.2013.06.060).
Caviezel, A., Mariager, S.O., Johnson, S.L., Möhr-Vorobeva, E., Huang, S.W., Ingold, G., Staub, U., Milne, C.J., Cheong, S.W., and Beaud, P. (2013) Identification of coherent lattice modulations coupled to charge and orbital order in a manganite. Phys Rev B 87, 205104 ( 10.1103/PhysRevB.87.205104) . Selected as Editors' Suggestion.
Caviezel, A., Staub, U., Johnson, S.L., Mariager, S.O., Ingold, G., Möhr-Vorobeva, E., Garganourakis, M., Huang, S.W., Milne, C.J., Jia, Q.X., Jia, Q.X., Cheong, S.W., and Beaud, P. (2013) Optical and x-ray time resolved study of the structural transition in mixed valence manganites. EPJ Web Conf 41, 03002 (10.1051/epjconf/20134103002).
Chergui, M. (2013). Ultrafast Studies of the Light-Induced Spin Change in Fe(II)-Polypyridine Complexes. In Spin-Crossover Materials (John Wiley & Sons Ltd), 405-424 (10.1002/9781118519301.ch15).
Chergui, M., Cundiff, S., De Vivie-Riedle, R., Taylor, A.J., and Yamanouchi, K., eds. (2013). XVIIIth International Conference on Ultrafast Phenomena (Paris: EPJ Web of Conferences).
Chuang, Y.D., Lee, W.S., Kung, Y.F., Sorini, A.P., Moritz, B., Moore, R.G., Patthey, L., Trigo, M., Lu, D.H., Kirchmann, P.S., Yi, M., Krupin, O., Langner, M., Zhu, Y., Zhou, S.Y., Reis, D.A., Huse, N., Robinson, J.S., Kaindl, R.A., Schoenlein, R.W., Johnson, S.L., Forst, M., Doering, D., Denes, P., Schlotter, W.F., Turner, J.J., Sasagawa, T., Hussain, Z., Shen, Z.X., and Devereaux, T.P. (2013) Real-Time Manifestation of Strongly Coupled Spin and Charge Order Parameters in Stripe-Ordered La1.75Sr0.25NiO4 Nickelate Crystals Using Time-Resolved Resonant X-Ray Diffraction. Phys Rev Lett 110, 127404 (10.1103/PhysRevLett.110.127404).
Cocco, D., Abela, R., Amann, J.W., Chow, K., Emma, P.J., Feng, Y.P., Gassner, G.L., Hastings, J., Heimann, P., Huang, Z.R., Loos, H., Montanez, P.A., Morton, D., Nuhn, H.D., Ratner, D.F., Rodes, L.N., Flechsig, U., Welch, J.J., and Wu, J.H. (2013). The Optical Design of the Soft X-ray Self Seeding at LCLS. In: X-Ray Lasers and Coherent X-Ray Sources: Development and Applications X, A. Klisnick, and C.S. Menoni, eds. (10.1117/12.2024402).
Consani, C., Auböck, G., van Mourik, F., and Chergui, M. (2013) Ultrafast Tryptophan-to-Haem Electron Transfer in Myoglobins Revealed by UV 2D spectroscopy. Science 339, 1586-1589 (10.1126/science.1230758). See the Perspective article by J. R. Winkler: FRETting over the Spectroscopic Ruler, and our highlight page.
Cottet, M.J.G., Cantoni, M., Mansart, B., Alexander, D.T.L., Hebert, C., Zhigadlo, N.D., Karpinski, J., and Carbone, F. (2013) Quantitative imaging of flux vortices in the type-II superconductor MgB2 using cryo-Lorentz transmission electron microscopy. Phys Rev B 88, 014505 (10.1103/PhysRevB.88.014505).
Curchod, B.F.E., Penfold, T.J., Röthlisberger, U., and Tavernelli, I. (2013) Local Control Theory using Trajectory Surface Hopping and Linear-Response Time-Dependent Density Functional Theory. Chimia 67, 218-221 (10.2533/chimia.2013.218).
Curchod, B.F.E., Penfold, T.J., Rothlisberger, U., and Tavernelli, I. (2013a) Nonadiabatic ab initio molecular dynamics using linear-response time-dependent density functional theory. Cent Eur J Phys 11, 1059-1065 (10.2478/s11534-013-0321-2).
Curchod, B.F.E., Röthlisberger, U., and Tavernelli, I. (2013b) Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory. ChemPhysChem 14, 1314-1340 (10.1002/cphc.201200941).
Dejoie, C., McCusker, L.B., Baerlocher, C., Abela, R., Patterson, B.D., Kunz, M., and Tamura, N. (2013) Using a non-monochromatic microbeam for serial snapshot crystallography. J Appl Cryst 46, 791-794 (10.1107/s0021889813005888).
Doemer, M., Guglielmi, M., Athri, P., Nagornova, N.S., Rizzo, T.R., Boyarkin, O.V., Tavernelli, I., and Röthlisberger, U. (2013a) Assessing the performance of computational methods for the prediction of the ground state structure of a cyclic decapeptide. Int J Quantum Chem 113, 808-814 (10.1002/qua.24085).
Doemer, M., Liberatore, E., Knaup, J.M., Tavernelli, I., and Rothlisberger, U. (2013) In situ parameterisation of SCC-DFTB repulsive potentials by iterative Boltzmann inversion. Molecular Physics 111, 3595-3607 (10.1080/00268976.2013.842011).
Doemer, M., Tavernelli, I., and Röthlisberger, U. (2013b) Intricacies of Describing Weak Interactions Involving Halogen Atoms within Density Functional Theory. J Chem Theory Comput 9, 955-964 (10.1021/ct3007524).
Donaldson, P.M., and Hamm, P. (2013) Gold Nanoparticle Capping Layers: Structure, Dynamics, and Surface Enhancement Measured Using 2D-IR Spectroscopy. Angew Chem Int Ed 52, 634-638 (10.1002/anie.201204973).
Donten, M.L., and Hamm, P. (2013) pH-jump induced alpha-helix folding of poly-L-glutamic acid. Chem Phys 422, 124-130 (10.1016/j.chemphys.2012.11.023).
El Nahhas, A., van der Veen, R.M., Penfold, T.J., Pham, V.T., Lima, F.A., Abela, R., Blanco-Rodriguez, A.M., Zalis, S., Vlcek, A., Tavernelli, I., Röthlisberger, U., Milne, C.J., and Chergui, M. (2013) X-ray Absorption Spectroscopy of Ground and Excited Rhenium-Carbonyl Diimine-Complexes: Evidence for a Two-Center Electron Transfer. J Phys Chem A 117, 361-369 (10.1021/jp3106502).
Emaury, F., Dutin, C.F., Saraceno, C.J., Trant, M., Heckl, O.H., Wang, Y.Y., Schriber, C., Gerome, F., Südmeyer, T., Benabid, F., and Keller, U. (2013) Beam delivery and pulse compression to sub-50 fs of a modelocked thin-disk laser in a gas-filled Kagome-type HC-PCF fiber. Opt Express 21, 4986-4994 (10.1364/OE.21.004986).
Fedoseeva, M., Fita, P., and Vauthey, E. (2013) Excited-State Dynamics of Charged Dyes at Alkane/Water Interfaces in the Presence of Salts and Ionic Surfactants. Langmuir 29, 14865-14872 (10.1021/la402191p).
Först, M., Mankowsky, R., Bromberger, H., Fritz, D.M., Lemke, H., Zhu, D., Chollet, M., Tomioka, Y., Tokura, Y., Merlin, R., Hill, J.P., Johnson, S.L., and Cavalleri, A. (2013) Displacive lattice excitation through nonlinear phononics viewed by femtosecond X-ray diffraction. Solid State Commun 169, 24-27 (10.1016/j.ssc.2013.06.024).
Freyer, B., Zamponi, F., Juve, V., Stingl, J., Wörner, M., Elsaesser, T., and Chergui, M. (2013) Ultrafast inter-ionic charge transfer of transition-metal complexes mapped by femtosecond X-ray powder diffraction. J Chem Phys 138, 144504 (10.1063/1.4800223) .
Gallmann, L., Herrmann, J., Locher, R., Sabbar, M., Ludwig, A., Lucchini, M., and Keller, U. (2013) Resolving intra-atomic electron dynamics with attosecond transient absorption spectroscopy. Mol Phys 111, 2243-2250 (10.1080/00268976.2013.799298).
Gellrich, U., Himmel, D., Meuwly, M., and Breit, B. (2013) Realistic Energy Surfaces for Real-World Systems: An IMOMO CCSD(T):DFT Scheme for Rhodium-Catalyzed Hydroformylation with the 6-DPPon Ligand. Chem Eur J 19, 16272-16281 (10.1002/chem.201302132)
Gellrich-2013 (1.57 MB).Gerber, T., Liu, Y., Knopp, G., Hemberger, P., Bodi, A., Radi, P.P., and Sych, Y. (2013) Charged particle velocity map image reconstruction with one-dimensional projections of spherical functions. Rev Sci Instrum 84, 033101 (10.1063/1.4793404).
Greif, M., Castiglioni, L., Seitsonen, A.P., Roth, S., Osterwalder, J., and Hengsberger, M. (2013) Photoelectron diffraction in the x-ray and ultraviolet regime: Sn-phthalocyanine on Ag(111). Phys Rev B 87 (10.1103/PhysRevB.87.085429).
Gundacker, S., Auffray, E., Di Vara, N., Frisch, B., Hillemanns, H., Jarron, P., Lang, B., Meyer, T., Mosquera-Vazquez, S., Vauthey, E., and Lecoq, P. (2013) SiPM time resolution: From single photon to saturation. Nucl Instr Meth Phys Res 718, 569-572 (10.1016/j.nima.2013.01.047).
Gupta, P.K., and Meuwly, M. (2013) Dynamics and vibrational spectroscopy of water at hydroxylated silica surfaces. Faraday Discuss 167, 329-346 (10.1039/C3FD00096F).
Guzenko, V.A., Mustonen, A., Helfenstein, P., Kirk, E., and Tsujino, S. (2013) High-density large-scale field emitter arrays for X-ray free electron laser cathodes. Microelectron Eng 111, 114-117 (10.1016/j.mee.2013.02.039) .
Hamm, P., and Stock, G. (2013) Vibrational conical intersections in the water dimer. Mol Phys 111, 2046-2056 (10.1080/00268976.2013.782438).
Hamm, P., Zewail, A.H., and Fleming, G.R. (2013) A tribute to Robin Hochstrasser Preface. Chem Phys 422, 1-7 (10.1016/j.chemphys.2013.05.003).
Helfenstein, P., Mustonen, A., Feurer, T., and Tsujino, S. (2013) Collimated Field Emission Beams from Metal Double-Gate Nanotip s Optically Excited via Surface Plasmon Resonance. Appl Phys Expr 6, 114301 (10.7567/apex.6.114301).
Hemberger, P., Trevitt, A.J., Ross, E., and da Silva, G. (2013) Direct Observation of para-Xylylene as the Decomposition Product of the meta-Xylyl Radical Using VUV Synchrotron Radiation. J Phys Chem Lett 4, 2546-2550 (10.1021/jz401207z).
Hernando, A., and Vanicek, J. (2013) Imaginary-time nonuniform mesh method for solving the multidimensional Schrödinger equation: Fermionization and melting of quantum Lennard-Jones crystals. Phys Rev A 88, 062107 (10.1103/PhysRevA.88.062107).
Herrmann, J., Weger, M., Locher, R., Sabbar, M., Riviere, P., Saalmann, U., Rost, J.M., Gallmann, L., and Keller, U. (2013) Virtual single-photon transition interrupted: Time-gated optical gain and loss. Phys Rev A 88, 043843 (10.1103/PhysRevA.88.043843).
Hofmann, C., Landsman, A.S., Cirelli, C., Pfeiffer, A.N., and Keller, U. (2013) Comparison of different approaches to the longitudinal momentum spread after tunnel ionization. J Phys B: At Mol Opt Phys 46, 125601 (10.1088/0953-4075/46/12/125601).
Johnson, S.L., Beaud, P., Mohr-Vorobeva, E., Caviezel, A., Ingold, G., and Milne, C.J. (2013) Direct observation of non-fully-symmetric coherent optical phonons by femtosecond x-ray diffraction. Phys Rev B 87, 05430 (10.1103/PhysRevB.87.054301).
Joly, P., Petrarca, M., Vogel, A., Pohl, T., Nagy, T., Jusforgues, Q., Simon, P., Kasparian, J., Weber, K., and Wolf, J.P. (2013) Laser-induced condensation by ultrashort laser pulses at 248 nm. Appl Phys Lett 102, 091112-091114 (10.1063/1.4794416)
Joly-2013 (1.01 MB). Joulaud, C., Mugnier, Y., Djanta, G., Dubled, M., Marty, J.C., Galez, C., Wolf, J.P., Bonacina, L., and Le Dantec, R. (2013) Characterization of the nonlinear optical properties of nanocrystals by Hyper Rayleigh Scattering. J Nanobiotechnology 11, S8 (10.1186/1477-3155-11-s1-s8).
Kartashov, D., Alisauskas, S., Pugzlys, A., Voronin, A., Zheltikov, A., Petrarca, M., Bejot, P., Kasparian, J., Wolf, J.P., and Baltuska, A. (2013) Mid-infrared laser filamentation in molecular gases. Opt Lett 38, 3194-3197 (10.1364/ol.38.003194).
Kiselev, D., Bonacina, L., and Wolf, J.P. (2013) A flash-lamp based device for fluorescence detection and identification of individual pollen grains. Rev Sci Instrum 84, 033302 (10.1063/1.4793792): see our highlight.
Koch, M., Rosspeintner, A., Adamczyk, K., Lang, B., Dreyer, J., Nibbering, E.T.J., and Vauthey, E. (2013) Real-Time Observation of the Formation of Excited Radical Ions in Bimolecular Photoinduced Charge Separation: Absence of the Marcus Inverted Region Explained. J Am Chem Soc 135, 9843-9848 (10.1021/ja403481v).
Kramer, C., Bereau, T., Spinn, A., Liedl, K.R., Gedeck, P., and Meuwly, M. (2013) Deriving Static Atomic Multipoles from the Electrostatic Potential. J Chem Inf Model 53, 3410-3417 (10.1021/ci400548w).
Kramer, C., Gedeck, P., and Meuwly, M. (2013) Multipole-Based Force Fields from ab Initio Interaction Energies and the Need for Jointly Refitting All Intermolecular Parameters. J Chem Theory Comput 9, 1499-1511 (10.1021/ct300888f).
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