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Modeling of laser-pulse induced water decomposition on two-dimensional materials by simulations based on time-dependent density functional theory

Y. Miyamoto, H. Zhang, X. Cheng, A. Rubio

Physical Review B 96 (11), 115451 (2017)

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Primary Charge Separation in the Photosystem II Reaction Center Revealed by a Global Analysis of the Two-dimensional Electronic Spectra

H.-G. Duan, V. Prokhorenko, E. Wientjes, R. Croce, M. Thorwart, R. J. D. Miller

Scientific Reports 7, 12347 (2017)

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[Viewpoint:] Inducing Multiple Reactions with a Single Photon

M. Ruggenthaler

Physics 10, 105 (2017)

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Sensitivity of core-level spectroscopy to electrostatic environments of nitrile groups: An ab initio study

A. Hussain, N. Huse, O. Vendrell

Structural Dynamics 4 (5), 054102 (2017)

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Picoscale materials engineering

S. Ismail-Beigi, F. J. Walker, A. Disa, K. M. Rabe, C. H. Ahn

Nature Reviews Materials 2 (11), 17060 (2017)

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Cold Snapshot of a Molecular Rotary Motor Captured by High‐Resolution Rotational Spectroscopy

S. R. Domingos, A. Cnossen, W. J. Buma, W. R. Browne, B. L. Feringa, M. Schnell

Angewandte Chemie International Edition 56 (37 SI), 11209–11212 (2017)

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Ultrafast electron diffraction study of single-crystal (EDO-TTF)₂SbF₆: Counterion effect and dimensionality reduction

L. C. Liu, Y. Jiang, H. Müller-Werkmeister, C. Lu, G. Moriena, M. Ishikawa, Y. Nakano, H. Yamochi, R. J. D. Miller

Chemical Physics Letters 683, 160–165 (2017)

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Time-resolved soft X-ray absorption spectroscopy in transmission mode on liquids at MHz repetition rates

M. Fondell, S. Eckert, R. M. Jay, C. Weniger, W. Quevedo, J. Niskanen, B. Kennedy, F. Sorgenfrei, D. Schick, E. Giangrisostomi, R. Ovsyannikov, K. Adamczyk, N. Huse, P. Wernet, R. Mitzner, A. Föhlisch

Structural Dynamics 4 (5), 054902 (2017)

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Ultrashort Free-Electron Laser X-ray Pulses

W. Helml, I. Grguraš, P. N. Juranić, S. Düsterer, T. Mazza, A. R. Maier, N. Hartmann, M. Ilchen, G. Hartmann, L. Patthey, C. Callegari, J. T. Costello, M. Meyer, R. N. Coffee, A. L. Cavalieri, R. Kienberger

Applied Sciences 7 (9), 915 (2017)

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Review of the theoretical description of time-resolved angle-resolved photoemission spectroscopy in electron-phonon mediated superconductors

A. F. Kemper, M. A. Sentef, B. Moritz, T. P. Devereaux, J. K. Freericks

Annalen der Physik 529 (9), 1600235 (2017)

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Low-dose cryo electron ptychography via non-convex Bayesian optimization

P. Pelz, W. X. Qiu, R. Bücker, G. Kassier, R. J. D. Miller

Scientific Reports 7, 9883 (2017)

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Terahertz field control of interlayer transport modes in cuprate superconductors

F. Schlawin, A. S. D. Dietrich, M. Kiffner, A. Cavalleri, D. Jaksch

Physical Review B 96 (6), 064526 (2017)

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Ultrafast electronic band gap control in an excitonic insulator

S. Mor, M. Herzog, D. Golež, P. Werner, M. Eckstein, N. Katayama, M. Nohara, H. Takagi, T. Mizokawa, C. Monney, J. Stähler

Physical Review Letters 119 (8), 086401 (2017)

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Square selenene and tellurene: novel group VI elemental 2D materials with nontrivial topological properties

L. D. Xian, A. P. Paz, E. Bianco, P. M. Ajayan, A. Rubio

2D Materials 4 (4), 041003 (2017)

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Anomalous relaxation kinetics and charge density wave correlations in underdoped BaPb_1-xBixO₃

D. Nicoletti, E. Casandruc, D. Fu, P. Giraldo-Gallo, I. Fisher, A. Cavalleri

Proceedings of the National Academy of Sciences of the United States of America 114 (34), 9020–9025 (2017)

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Tracking an electronic wave packet in the vicinity of a conical intersection

D.-L. Qi, H.-G. Duan, Z.-R. Sun, R. J. D. Miller, M. Thorwart

The Journal of Chemical Physics 147, 074101 (2017)

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Simulation of photo-excited adenine in water with a hierarchy of equations of motion approach

A. G. Dijkstra, V. Prokhorenko

The Journal of Chemical Physics 147 (6), 064102 (2017)

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Nature does not rely on long-lived electronic quantum coherence for photosynthetic energy transfer

H.-G. Duan, V. Prokhorenko, R. Cogdell, K. Ashraf, A. Stevens, M. Thorwart, R. J. D. Miller

Proceedings of the National Academy of Sciences of the United States of America 114 (32), 8493–8498 (2017)

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Enhancement of superexchange pairing in the periodically driven Hubbard model

J. R. Coulthard, S. R. Clark, S. Al-Assam, A. Cavalleri, D. Jaksch

Physical Review B 96 (8), 085104 (2017)

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Probing carrier dynamics in photo-excited graphene with time-resolved ARPES

I. Gierz

Journal of Electron Spectroscopy and Related Phenomena 219 (SI), 53–56 (2017)

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Multi-spectroscopic and theoretical analyses on the diphenyl ether–tert-butyl alcohol complex in the electronic ground and electronically excited state

D. Bernhard, F. Dietrich, M. Fatima, C. Pérez, A. Poblotzki, G. Jansen, M. A. Suhm, M. Schnell, M. Gerhards

Physical Chemistry Chemical Physics 19 (27), 18076–18088 (2017)

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U(1)×SU(2) gauge invariance made simple for density functional approximations

S. Pittalis, G. Vignale, F. G. Eich

Physical Review B 96 (3), 035141 (2017)

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Momentum-Resolved View of Electron-Phonon Coupling in Multilayer WSe₂

L. Waldecker, R. Bertoni, H. Hübener, T. Brumme, T. Vasileiadis, D. Zahn, A. Rubio, R. Ernstorfer

Physical Review Letters 119 (3), 036803 (2017)

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Anomalous anisotropic exciton temperature dependence in rutile TiO₂

E. Baldini, A. Dominguez, L. Chiodo, E. Sheveleva, M. Yazdi-Rizi, C. Bernhard, A. Rubio, M. Chergui

Physical Review B 96 (4), 041204 (2017)

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Nonequilibrium steady states and transient dynamics of conventional superconductors under phonon driving

Y. Murakami, N. Tsuji, M. Eckstein, P. Werner

Physical Review B 96 (4), 045125 (2017)

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Effective mass of quasiparticles from thermodynamics

F. G. Eich, M. Holzmann, and G. Vignale

Physical Review B 96 (3), 035132 (2017)

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Ultrafast momentum imaging of pseudospin-flip excitations in graphene

S. Aeschlimann, R. Krause, M. Chavez Cervantes, H. Bromberger, R. Jago, E. Malić, A. Al-Temimy, C. Coletti, A. Cavalleri, I. Gierz

Physical Review B 96 (2), 020301 (2017)

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Controlling heat and particle currents in nanodevices by quantum observation

R. Biele, C. A. Rodríguez-Rosario, T. Frauenheim, A. Rubio

npj Quantum Materials 2, 38 (2017)

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TDDFT-Based Study on the Proton-DNA Collision

R. Seraide, M. A. Bernal, G. Brunetto, U. de Giovannini, A. Rubio

The Journal of Physical Chemistry B 121 (30), 7276–7283 (2017)

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A global study of the conformers of 1,2-propanediol and new vibrationally excited states

B. Arenas, S. Gruet, A. L. Steber, M. Schnell

Journal of Molecular Spectroscopy 337 (SI), 9–16 (2017)

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Dephasing enhanced spin transport in the ergodic phase of a many‐body localizable system

M. Žnidarič, J. J. Mendoza‐Arenas, S. R. Clark, J. Goold

Annalen der Physik 529 (7), UNSP 1600298 (2017)

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Vortex circulation patterns in planar microdisk arrays

S. Velten, R. Streubel, A. Farhan, N. Kent, M.-Y. Im, A. Scholl, S. Dhuey, C. Behncke, G. Meier, P. Fischer

Applied Physics Letters 110, 262406 (2017)

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Dynamical multiferroicity

D. M. Juraschek, M. Fechner, A. V. Balatsky, N. A. Spaldin

Physical Review Materials 1 (1), 014401 (2017)

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Ultrafast reversal of the ferroelectric polarization

R. Mankowsky, A. von Hoegen, M. Först, A. Cavalleri

Physical Review Letters 118, 197601 (2017)

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Nonlinear Electron-Phonon Coupling in Doped Manganites

V. Esposito, M. Fechner, R. Mankowsky, H. Lemke, M. Chollet, J. M. Glownia, M. Nakamura, M. Kawasaki, Y. Tokura, U. Staub, P. Beaud, M. Först

Physical Review Letters 118 (24), 247601 (2017)

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Nonequilibrium GW+EDMFT: Antiscreening and Inverted Populations from Nonlocal Correlations

D. Golež, L. Boehnke, H. U. R. Strand, M. Eckstein, P. Werner

Physical Review Letters 118 (24), 246402 (2017)

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Corannulene and its complex with water: a tiny cup of water

C. Pérez, A. L. Steber, A. M. Rijs, B. Temelso, G. C. Shields, J. C. Lopez, Z. Kisiel, M. Schnell

Physical Chemistry Chemical Physics 19 (22), 14214–14223 (2017)

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Nonlinear optical response in molecular nitrogen: from ab-initio calculations to optical pulse simulations

A. Bahl, V. P. Majety, A. Scrinzi, M. Kolesik

Optics Letters 42 (12), 2295–2298 (2017)

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Nuclear Resonant Surface Diffraction of Synchrotron Radiation

K. Schlage, L. Dzemiantsova, L. Bocklage, H.-C. Wille, M. Pues, G. Meier, R. Röhlsberger

Physical Review Letters 118, 237204 (2017)

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Capturing Chemistry in Action with Electrons: Realization of Atomically Resolved Reaction Dynamics

A. A. Ischenko, P. M. Weber, R. J. D. Miller

Chemical Reviews 117 (16), 11066–11124 (2017)

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Structural Dynamics upon Photoexcitation in a Spin Crossover Crystal Probed with Femtosecond Electron Diffraction

Y. Jiang, L. C. Liu, H. Müller-Werkmeister, C. Lu, D. Zhang, R. L. Field, A. Sarracini, G. Moriena, E. Collet, R. J. D. Miller

Angewandte Chemie, International Edition in English 56 (25), 7130–7134 (2017)

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D. S. Badali, R. J. D. Miller

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Robust reconstruction of time-resolved diffraction from ultrafast streak cameras

Structural Dynamics 4 (5), 054302 (2017)

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Linear photoabsorption spectra and vertical excitation energies of microsolvated DNA nucleobases in aqueous solution

M. Pola, M. Kochman, A. Picchiotti, V. Prokhorenko, R. J. D. Miller, M. Thorwart

Journal of Theoretical and Computational Chemistry 16 (4), 1750028 (2017)

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Ab initio Modelling of Plasmons in Metal-semiconductor Bilayer Transition-metal Dichalcogenide Heterostructures

H. S. Sen, L. Xian, F. da Jornada, S. G. Louie, A. Rubio

Israel Journal of Chemistry 57 (6), 540–546 (2017)

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Coherent ultrafast lattice-directed reaction dynamics of triiodide anion photodissociation

R. Xian, G. Corthey, D. M. Rogers, C. A. Morrison, V. Prokhorenko, S. A. Hayes, R. J. D. Miller

Nature Chemistry 9 (6), 516–522 (2017)

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A three operator split-step method covering a larger set of non-linear partial differential equations

H. Zia

Communications in Nonlinear Science and Numerical Simulation 47, 277–291 (2017)

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Nonlocally sensing the magnetic states of nanoscale antiferromagnets with an atomic spin sensor

S. Yan, L. Malavolti, J. A. J. Burgess, A. Droghetti, A. Rubio, S. Loth

Science Advances 3 (5), e1603137 (2017)

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Monodisperse Hexagonal Pyramidal and Bipyramidal Wurtzite CdSe-CdS Core–Shell Nanocrystals

R. Tan, Y. Yuan, Y. Nagaoka, D. Eggert, X. Wang, S. Thota, P. Guo∥, H. Yang, J. Zhao, O. Chen

Chemistry of Materials 29 (9), 4097–4108 (2017)

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Light-enhanced electron-phonon coupling from nonlinear electron-phonon coupling

M. A. Sentef

Physical Review B 95 (20), 205111 (2017)

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