Publications of the IMPRS UFAST fellows

Journal Article

Conditional Wave Function Theory: A Unified Treatment of Molecular Structure and Nonadiabatic Dynamics

G. Albareda Piquer, K. Lively, S. Sato, A. Kelly, A. Rubio

Journal of Chemical Theory and Computation 17 (12), 7321–7340 (2021)

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Journal Article

Optimizing the geometry of aerodynamic lens injectors for single-particle coherent diffractive imaging of gold nanoparticles

L. Worbs, N. Roth, J. Lübke, A. D. Estillore, L. X. Paulraj, A. K. Samantaa, J. Küpper

Journal of Applied Crystallography 54 (6), 1730–1737 (2021)

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Journal Article

Phase Diagram for Light-Induced Superconductivity in κ−(ET)₂−X

M. Buzzi, D. Nicoletti, S. Fava, G. Jotzu, K. Miyagawa, K. Kanoda, A. Henderson, T. Siegrist, J. A. Schlueter, M.-S. Nam, A. Ardavan, A. Cavalleri

Physical Review Letters 127 (19), 197002 (2021)

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Journal Article

Making ab initio QED functional(s): Nonperturbative and photon-free effective frameworks for strong light–matter coupling

C. Schäfer, F. Buchholz, M. Penz, M. Ruggenthaler, A. Rubio

Proceedings of the National Academy of Sciences of the United States of America 118 (41), e2110464118 (2021)

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Journal Article

Fundamental Flaw in the Current Construction of the TiO2 Electron Transport Layer of Perovskite Solar Cells and Its Elimination

Y. Yan, C. Liu, Y. Yang, G. Hu, V. Tiwari, D.-e. Jiang, W. Peng, A. Jha, H.-G. Duan, F. Tellkamp, Y. Ding, W. Shi, S. Yuan, R. J. D. Miller, W. Ma, J. Zhao

ACS Applied Materials and Interfaces 13 (33), 39371–39378 (2021)

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Journal Article

Light-matter coupling and quantum geometry in moiré materials

G. E. Topp, C. Eckhardt, D. M. Kennes, M. A. Sentef, P. Törmä

Physical Review B 104 (6), 064306 (2021)

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Journal Article

Down-conversion processes in ab initio nonrelativistic quantum electrodynamics

D. Welakuh, M. Ruggenthaler, M.-L. Tchenkoue Djouom, H. Appel, A. Rubio

Physical Review Research 3 (3), 033067 (2021)

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Journal Article

Light-Induced Charge Transfer from Transition-Metal-Doped Aluminum Clusters to Carbon Dioxide

A. Göbel, A. Rubio, J. Lischner

The Journal of Physical Chemistry A 125 (27), 5878–5885 (2021)

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pre-print

Journal Article

Impact of partially bosonized collective fluctuations on electronic degrees of freedom

V. Harkov, M. Vandelli, S. Brener, A. I. Lichtenstein, E. A. Stepanov

Physical Review B 103 (24), 245123 (2021)

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Journal Article

Real-time observation of a correlation-driven sub 3 fs charge migration in ionised adenine

E. P. Mansson, S. Latini, F. Covito, V. Wanie, M. Galli, E. Perfetto, G. Stefanucci, H. Hübener, U. de Giovannini, M. C. Castrovilli, A. Trabattoni, F. Frassetto, L. Poletto, J. B. Greenwood, F. Legare, M. Nisoli, A. Rubio, F. Calegari

Communications Chemistry 4, 73 (2021)

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Journal Article

Serial Electron Diffraction Data Processing With diffractem and CrystFEL

R. Bücker, P. Hogan-Lamarre, R. J. D. Miller

Frontiers in Molecular Biosciences 8, 624264 (2021)

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Journal Article

X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease

S. Günther, P. Y. A. Reinke, Y. Fernández-García, J. Lieske, T. J. Lane, H. M. Ginn, F. H. M. Koua, C. Ehrt, W. Ewert, D. Oberthuer, O. Yefanov, S. Meier, K. Lorenzen, B. Krichel, J.-D. Kopicki, L. Gelisio, W. Brehm, I. Dunkel, B. Seychell, H. Gieseler, B. Norton-Baker, B. Escudero-Pérez, M. Domaracky, S. Saouane, A. Tolstikova, T. A. White, A. Hänle, M. Groessler, H. Fleckenstein, F. Trost, M. Galchenkova, Y. Gevorkov, C. Li, S. Awel, A. Peck, M. Barthelmess, F. Schlünzen, L. X. Paulraj, N. Werner, H. Andaleeb, N. Ullah, S. Falke, V. Srinivasan, B. A. Franca, M. Schwinzer, H. Brognaro, C. Rogers, D. Melo, J. J. Zaitsev-Doyle, J. Knoska, G. E. P. Murillo, A. R. Mashhour, F. Guicking, V. Hennicke, P. Fischer, J. Hakanpää, J. Meyer, P. Gribbon, B. Ellinger, M. Kuzikov, M. Wolf, A. R. Beccari, G. Bourenkov, D. von Stetten, G. Pompidor, I. Bento, S. Panneerselvam, I. Karpics, T. R. Schneider, M. M. G. Alai, S. Niebling, C. Günther, C. Schmidt, R. Schubert, H. Han, J. Boger, D. C. F. Monteiro, L. Zhang, X. Sun, J. Pletzer-Zelgert, J. Wollenhaupt, C. G. Feiler, M. S. Weiss, E.-C. Schulz, P. Mehrabi, K. Karničar, A. Usenik, J. Loboda, H. Tidow, A. Chari, R. Hilgenfeld, C. Uetrecht, R. Cox, A. Zaliani, T. Beck, M. Rarey, S. Günther, D. Turk, W. Hinrichs, H. N. Chapman, A. R. Pearson, C. Betzel, A. Meents

Science 372 (6542), 642–646 (2021)

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Journal Article

Clocking Auger electrons

D. Haynes, M. Wurzer, A. Schletter, A. Al-Haddad, C. Blaga, C. Bostedt, J. Bozek, M. Bucher, A. Camper, S. Carron, R. Coffee, J. T. Costello, L. F. DiMauro, Y. Ding, K. Ferguson, I. Grguraš, W. Helml, M. C. Hoffmann, M. Ilchen, S. Jalas, N. M. Kabachnik, A. K. Kazansky, R. Kienberger, A. R. Maier, T. Maxwell, T. Mazza, M. Meyer, H. Park, J. S. Robinson, C. Roedig, H. Schlarb, R. Singla, F. Tellkamp, K. Zhang, G. Doumy, C. Behrens, A. L. Cavalieri

Nature Physics 17 (4), 512–518 (2021)

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pre-print

Journal Article

Engineering quantum materials with chiral optical cavities

H. Hübener, U. de Giovannini, C. Schäfer, J. Andberger, M. Ruggenthaler, J. Faist, A. Rubio

Nature Materials 20 (4), 438–442 (2021)

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Journal Article

Simulating Vibronic Spectra without Born–Oppenheimer Surfaces

K. Lively, G. Albareda Piquer, S. Sato, A. Kelly, A. Rubio

The Journal of Physical Chemistry Letters 12 (12), 3074–3081 (2021)

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Journal Article

Mid infrared polarization engineering via sub-wavelength biaxial hyperbolic van der Waals crystals

S. Dixit, N. R. Sahoo, A. Mall, A. Kumar

Scientific Reports 11, 6612 (2021)

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Journal Article

Serial femtosecond and serial synchrotron crystallography can yield data of equivalent quality: A systematic comparison

P. Mehrabi, R. Bücker, G. Bourenkov, H. Ginn, D. von Stetten, H. M. Mueller-Werkmeister, A. Kuo, T. Morizumi, B. Eger, W.-L. Ou, S. Oghbaey, A. Sarracini, J. Besaw, O. Paré-Labrosse, S. Meier, H. Schikora, F. Tellkamp, A. Marx, D. A. Sherrell, D. Axford, R. L. Owen, O. P. Ernst, E. F. Pai, E.-C. Schulz, R. J. D. Miller

Science Advances 7 (12), eabf1380 (2021)

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Journal Article

Environmental Liquid Cell Technique for Improved Electron Microscopic Imaging of Soft Matter in Solution

S. Azim, L. Bultema, M. de Kock, E. R. Osorio-Blanco, M. Calderón, J. Gonschior, J.-P. Leimkohl, F. Tellkamp, R. Bücker, E.-C. Schulz, S. Keskin, N. de Jonge, G. Kassier, R. J. D. Miller

Microscopy and Microanalysis 27 (1), 44–53 (2021)

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Journal Article

Polaritonic Chemistry: Collective Strong Coupling Implies Strong Local Modification of Chemical Properties

D. Sidler, C. Schäfer, M. Ruggenthaler, A. Rubio

The Journal of Physical Chemistry Letters 12 (1), 508–516 (2021)

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Journal Article

3D diffractive imaging of nanoparticle ensembles using an x-ray laser

K. Ayyer, L. X. Paulraj, J. Bielecki, Z. Shen, B. J. Daurer, A. K. Samanta, S. Awel, R. Bean, A. Barty, T. Ekeberg, A. D. Estillore, H. Fangohr, K. Giewekemeyer, M. S. Hunter, M. Karnevskiy, R. A. Kirian, H. Kirkwood, Y. Kim, J. Koliyadu, H. Lange, R. Letrun, J. Lübke, T. Michelat, A. J. Morgan, N. Roth, T. Sato, M. Sikorski, F. Schulz, J. C. H. Spence, P. Vagovic, T. Wollweber, L. Worbs, O. Yefanov, Y. Zhuang, F. R. N. C. Maia, D. A. Horke, J. Küpper, N. D. Loh, A. P. Mancuso, H. N. Chapman

Optica 8 (1), 15–23 (2021)

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Conference Paper (1)

2021

Conference Paper

Femtosecond Single-Particle Diffractive Imaging of 3D DNA-Origami Molecular Scaffolds with XFEL Pulses

L. X. Paulraj, K. Ayyer, O. Yefanov, L. Gelisio, J. Bielecki, A. K. Samanta, S. Bajt, R. Sha, D. A. Bushnell, R. D. Kornberg, Y. Ovcharenko, J. Kuepper, M. Meyer, N. C. Seeman, H. N. Chapman

Biophysical Journal, vol. 120. 3 Supplement 1, Cambridge, Mass.: Cell Press; 2021, p. 265a

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