Publications

Journal Article

Aromatic embedding wins over classical hydrogen bonding – a multi-spectroscopic approach for the diphenyl ether–methanol complex

C. Medcraft, S. Zinn, M. Schnell, A. Poblotzki, J. Altnöder, M. Heger, M. A. Suhm, D. Bernhard, A. Stamm, F. Dietrich, M. Gerhards

Physical Chemistry Chemical Physics 18 (37), 25975–25983 (2016)

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Journal Article

The elusive ≡C-H⋯O complex in the hydrogen bonded systems of Phenylacetylene: A Matrix Isolation Infrared and Ab Initio Study

G. Karir, M. Fatima, K. S. Viswanathan

Journal of Chemical Sciences 128 (10), 1557–1569 (2016)

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D. Nicoletti, A. Cavalleri

Journal Article

Nonlinear light–matter interaction at terahertz frequencies

Advances in Optics and Photonics 8 (3), 401–464 (2016)

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post-print

Journal Article

Synthesis of Bidimensional Prussian Blue Analogue Using an Inverted Langmuir–Schaefer Method

A. Rossos, R. Y. N. Gengler, D. S. Badali, R. J. D. Miller

Langmuir 32 (38), 9706–9713 (2016)

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Journal Article

The Challenge of Thermal Deposition of Coordination Compounds: Insight into the Case of an Fe4 Single Molecule Magnet

V. Lanzilotto, L. Malavolti, S. Ninova, I. Cimatti, L. Poggini, B. Cortigiani, M. Mannini, F. Totti, A. Cornia, R. Sessoli

Chemistry of Materials 28 (21), 7693–7702 (2016)

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Journal Article

Atomic and electronic structure of trilayer graphene/SiC(0001): Evidence of Strong Dependence on Stacking Sequence and charge transfer

D. Pierucci, T. Brumme, J.-C. Girard, M. Calandra, M. G. Silly, F. Sirotti, A. Barbier, F. Mauri, A. Ouerghi

Scientific Reports 6, 33487 (2016)

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Journal Article

Non-linear quantum-classical scheme to simulate non-equilibrium strongly correlated fermionic many-body dynamics

J. M. Kreula, S. R. Clark, D. Jaksch

Scientific Reports 6, 32940 (2016)

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Journal Article

Quantum plasmonics: from jellium models to ab initio calculations

A. Varas, P. García-González, J. Feist, F. J. García-Vidal, A. Rubio

Nanophotonics 5 (3), 409–426 (2016)

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Journal Article

Impact of Vibrational Coherence on the Quantum Yield at a Conical Intersection

H.-G. Duan, R. J. D. Miller, M. Thorwart

The Journal of Physical Chemistry Letters 7 (17), 3491–3496 (2016)

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Journal Article

AXSIS: Exploring the frontiers in attosecond X-ray science, imaging and spectroscopy

F. X. Kärtner, F. Ahr, A.-L. Calendron, H. Çankaya, S. Carbajo, G. Chang, G. Cirmi, K. Dörner, U. Dorda, A. Fallahi, A. Hartin, M. Hemmer, R. Hobbs, Y. Hua, W. R. Huang, R. Letrun, N. Matlis, V. Mazalova, O. D. Mücke, E. Nanni, W. Putnam, K. Ravi, F. Reichert, I. Sarrou, X. Wu, A. Yahaghi, H. Ye, L. Zapata, D. Zhang, C. Zhou, R. J. D. Miller, K. K. Berggren, H. Graafsma, A. Meents, R. W. Assmann, H. N. Chapman, P. Fromme

Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment 829, 24–29 (2016)

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Journal Article

Noncovalent Dimerization after Enediyne Cyclization on Au(111)

D. G. de Oteyza, A. P. Paz, Y.-C. Chen, Z. Pedramrazi, A. Riss, S. Wickenburg, H.-Z. Tsai, F. R. Fischer, M. F. Crommie, A. Rubio

Journal of the American Chemical Society 138 (34), 10963–10967 (2016)

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Journal Article

Optical fiber-based photocathode

A. Casandruc, R. Bücker, G. Kassier, R. J. D. Miller

Applied Physics Letters 109 (9), 091105 (2016)

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Journal Article

Slowdown of the Electronic Relaxation Close to the Mott Transition

S. Sayyad, M. Eckstein

Physical Review Letters 117 (9), 096403 (2016)

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Journal Article

Time-dependent density functional theory beyond Kohn–Sham Slater determinants

J. I. Fuks, S. E. B. Nielsen, M. Ruggenthaler, N. T. Maitra

Physical Chemistry Chemical Physics 18 (31), 20976–20985 (2016)

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Journal Article

Systematic construction of density functionals based on matrix product state computations

M. Lubasch, J. I. Fuks, H. Appel, A. Rubio, J. I. Cirac, M.-C. Bañuls

New Journal of Physics 18 (8), 083039 (2016)

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Journal Article

Disentangling Vacancy Oxidation on Metallicity-Sorted Carbon Nanotubes

D. J. Mowbray, A. Pérez Paz, G. Ruiz-Soria, M. Sauer, P. Lacovig, M. Dalmiglio, S. Lizzit, K. Yanagi, A. Goldoni, P. Ayala, T. Pichler, A. Rubio

The Journal of Physical Chemistry C 120 (32), 18316–18322 (2016)

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Journal Article

Structural and magnetic properties of FeMn_x chains (x=1–6) supported on Cu₂N / Cu (100)

D.-J. Choi, R. Robles, J.-P. Gauyacq, M. Ternes, S. Loth, N. Lorente

Physical Review B 94 (8), 085406 (2016)

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Journal Article

Special issue on imaging the dynamic structure of matter

H. Schwoerer, H. N. Chapman, B. J. Siwick, R. J. D. Miller

Journal of Physics B: Atomic, Molecular and Optical Physics 49 (15), 150201 (2016)

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Journal Article

Theoretical Study of the Photophysics of 8-Vinylguanine, an Isomorphic Fluorescent Analogue of Guanine

M. Kochman, M. Pola, R. J. D. Miller

The Journal of Physical Chemistry A 120 (31), 6200–6215 (2016)

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Journal Article

Nanoscale Structure, Dynamics, and Aging Behavior of Metallic Glass Thin Films

J. A. J. Burgess, C. M. B. Holt, E. J. Luber, D. C. Fortin, G. Popowich, B. Zahiri, P. Concepcion, D. Mitlin, M. R. Freeman

Scientific Reports 6, 30973 (2016)

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Journal Article

Few-qubit quantum-classical simulation of strongly correlated lattice fermions

J. M. Kreula, L. García-Álvarez, L. Lamata, S. R. Clark, E. Solano, D. Jaksch

EPJ Quantum Technology 3, 11 (2016)

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Journal Article

The adiabatic limit of the exact factorization of the electron-nuclear wave function

F. G. Eich, F. Agostini

The Journal of Chemical Physics 145 (5), 054110 (2016)

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Journal Article

Dual Luminescence, Interligand Decay, and Nonradiative Electronic Relaxation of Cyclometalated Iridium Complexes in Solution

E. Pomarico, M. Silatani, F. Messina, O. Braem, A. Cannizzo, E. Barranoff, J. H. Klein, C. Lambert, M. Chergui

The Journal of Physical Chemistry C 120 (30), 16459–16469 (2016)

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Journal Article

Stability of the Dirac cone in artificial graphene formed in quantum wells: a computational many-electron study

I. Kylänpää, F. Berardi, E. Räsänen, P. García-González, C. A. Rozzi, A. Rubio

New Journal of Physics 18 (8), 083014 (2016)

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Journal Article

Josephson plasmonics in layered superconductors

Y. Laplace, A. Cavalleri

Advances in Physics: X 1 (3), 387–411 (2016)

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Journal Article

Single-shot diffraction data from the Mimivirus particle using an X-ray free-electron laser

T. Ekeberg, M. Svenda, M. M. Seibert, C. Abergel, F. R. N. C. Maia, V. Seltzer, D. P. DePonte, A. Aquila, J. Andreasson, B. Iwan, O. Jönsson, D. Westphal, D. Odić, I. Andersson, A. Barty, M. Liang, A. V. Martin, L. Gumprecht, H. Fleckenstein, S. Bajt, M. Barthelmess, N. Coppola, J.-M. Claverie, N. D. Loh, C. Bostedt, J. D. Bozek, J. Krzywinski, M. Messerschmidt, M. J. Bogan, C. Y. Hampton, R. G. Sierra, M. Frank, R. L. Shoeman, L. Lomb, L. Foucar, S. Epp, D. Rolles, A. Rudenko, R. Hartmann, A. Hartmann, N. Kimmel, P. Holl, G. Weidenspointner, B. Rudek, B. Erk, S. Kassemeyer, I. Schlichting, L. Strüder, J. Ullrich, C. Schmidt, F. Krasniqi, G. Hauser, C. Reich, H. Soltau, S. Schorb, H. Hirsemann, C. Wunderer, H. Graafsma, H. Chapman, J. Hajdu

Scientific Data 3, 160060 (2016)

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Journal Article

A data set from flash X-ray imaging of carboxysomes

M. F. Hantke, D. Hasse, T. Ekeberg, K. John, M. Svenda, D. Loh, A. V. Martin, N. Timneanu, D. S. D. Larsson, G. van der Schot, G. H. Carlsson, M. Ingelman, J. Andreasson, D. Westphal, B. Iwan, C. Uetrecht, J. Bielecki, M. Liang, F. Stellato, D. P. DePonte, S. Bari, R. Hartmann, N. Kimmel, R. A. Kirian, M. M. Seibert, K. Mühlig, S. Schorb, K. Ferguson, C. Bostedt, S. Carron, J. D. Bozek, D. Rolles, A. Rudenko, L. Foucar, S. W. Epp, H. N. Chapman, A. Barty, I. Andersson, J. Hajdu, F. R. N. C. Maia

Scientific Data 3, 160061 (2016)

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Journal Article

Exact maps in density functional theory for lattice models

T. Dimitrov, H. Appel, J. I. Fuks, A. Rubio

New Journal of Physics 18 (8), 083004 (2016)

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Journal Article

TakeTwo: an indexing algorithm suited to still images with known crystal parameters

H. M. Ginn, P. Roedig, A. Kuo, G. Evans, N. K. Sauter, O. Ernst, A. Meents, H. Müller-Werkmeister, R. J. D. Miller, D. I. Stuart

Acta Crystallographica Section D: Structural Biology 72 (8), 956–965 (2016)

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Journal Article

Fixed target combined with spectral mapping: approaching 100% hit rates for serial crystallography

S. Oghbaey, A. Sarracini, H. M. Ginn, O. Pare-Labrosse, A. Kuo, A. Marx, S. W. Epp, D. A. Sherrell, B. T. Eger, Y. P. Zhong, R. Loch, V. Mariani, R. Alonso-Mori, S. Nelson, H. T. Lemke, R. L. Owen, A. R. Pearson, D. I. Stuart, O. P. Ernst, H. Müller-Werkmeister, R. J. D. Miller

Acta Crystallographica Section D: Structural Biology 72 (8), 944–955 (2016)

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Journal Article

Photoinduced gap closure in an excitonic insulator

D. Golež, P. Werner, M. Eckstein

Physical Review B 94 (3), 035121 (2016)

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Journal Article

Bandgap Modulation in Photoexcited Topological Insulator Bi₂Te₃ via Atomic Displacements

M. Hada, K. Norimatsu, S. Tanaka, S. Keskin, T. Tsuruta, K. Igarashi, T. Ishikawa, Y. Kayanuma, R. J. D. Miller, K. Onda, T. Sasagawa, S.-ya Koshihara, K. G. Nakamura

The Journal of Chemical Physics 145 (2), 024504 (2016)

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Journal Article

Role of heat accumulation in the multi-shot damage of silicon irradiated with femtosecond XUV pulses at a 1 MHz repetition rate

R. Sobierajski, I. Jacyna, P. Dłużewski, M. T. Klepka, D. Klinger, J. B. Pełka, T. Burian, V. Hájková, L. Juha, K. Saksl, V. Vozda, I. Makhotkin, E. Louis, B. Faatz, K. Tiedtke, S. Toleikis, H. Enkisch, M. Hermann, S. Strobel, R. Loch, J. Chalupsky

Optics Express 24 (14), 15468–15477 (2016)

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Journal Article

Flexibility unleashed in acyclic monoterpenes: conformational space of citronellal revealed by broadband rotational spectroscopy

S. R. Domingos, C. Pérez, C. Medcraft, P. Pinacho, M. Schnell

Physical Chemistry Chemical Physics 18 (25), 16682–16689 (2016)

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Journal Article

The Conformational Map of Volatile Anesthetics: Enflurane Revisited

C. Pérez, E. Caballero-Mancebo, A. Lesarri, E. J. Cocinero, I. Alkorta, R. D. Suenram, J.-U. Grabow, B. H. Pate

Chemistry – A European Journal 22 (28), 9804–9811 (2016)

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Journal Article

Imaging single-molecule reaction intermediates stabilized by surface dissipation and entropy

A. Riss, A. P. Paz, S. Wickenburg, H.-Z. Tsai, D. G. D. Oteyza, A. J. Bradley, M. M. Ugeda, P. Gorman, H. S. Jung, M. F. Crommie, A. Rubio, F. R. Fischer

Nature Chemistry 8 (7), 678–683 (2016)

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Journal Article

Electronic and Molecular Structure of the Transient Radical Photocatalyst Mn(CO)₅ and Its Parent Compound Mn₂(CO)₁₀

H. Cho, K. Hong, M. L. Strader, J. H. Lee, R. W. Schoenlein, N. Huse, T. K. Kim

Inorganic Chemistry 55 (12), 5895–5903 (2016)

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Journal Article

Electronic Structure of Low-Dimensional Carbon π-Systems

J. M. Garcia-Lastra, I. Boukahil, R. Qiao, A. Rubio, F. J. Himpsel

The Journal of Physical Chemistry C 120 (23), 12362–12368 (2016)

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Journal Article

Improved ab initio calculation of surface second-harmonic generation from Si(111)(1×1):H

S. M. Anderson, N. Tancogne-Dejean, B. S. Mendoza, V. Véniard

Physical Review B 93 (23), 235304 (2016)

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Journal Article

Stable Dirac semimetal in the allotropes of group-IV elements

W. Cao, P. Tang, S.-C. Zhang, W. Duan, A. Rubio

Physical Review B 93 (24), 241117(R) (2016)

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Journal Article

Nonequilibrium self-energy functional approach to the dynamical Mott transition

F. Hofmann, M. Eckstein, M. Potthoff

Physical Review B 93 (23), 235104 (2016)

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Journal Article

Conditions for Describing Triplet States in Reduced Density Matrix Functional Theory

I. Theophilou, N. N. Lathiotakis, N. Helbig

Journal of Chemical Theory and Computation 12 (6), 2668–2678 (2016)

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Journal Article

K-shell photoionization of Li, Be⁺ and B²⁺

J. Li, J. D. Liu, S. B. Zhang, B. J. Ye

Modern Physics Letters B 30 (15), 1650204 (2016)

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Journal Article

Matter-wave recombiners for trapped Bose-Einstein condensates

T. Berrada, S. van Frank, R. Bücker, T. Schumm, J.-F. Schaff, J. Schmiedmayer, B. Julía-Díaz, A. Polls

Physical Review A 93 (6), 063620 (2016)

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Journal Article

Ultrafast energy- and momentum-resolved dynamics of magnetic correlations in the photo-doped Mott insulator Sr₂IrO₄

M. P. M. Dean, Y. Cao, X. Liu, S. Wall, D. Zhu, R. Mankowsky, V. Thampy, X. M. Chen, J. G. Vale, D. Casa, J. Kim, A. H. Said, P. Juhas, R. Alonso-Mori, J. M. Glownia, A. Robert, J. Robinson, M. Sikorski, S. Song, M. Kozina, H. Lemke, L. Patthey, S. Owada, T. Katayama, M. Yabashi, Y. Tanaka, T. Togashi, J. Liu, C. R. Serrao, B. J. Kim, L. Huber, C.-L. Chang, D. F. McMorrow, M. Först, J. P. Hill

Nature Materials 15 (6), 601–605 (2016)

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Journal Article

Restoring interlayer Josephson coupling in La_1.885Ba_0.115CuO₄ by charge transfer melting of stripe order

V. Khanna, R. Mankowsky, M. Petrich, H. Bromberger, S. A. Cavill, E. Möhr-Vorobeva, D. Nicoletti, Y. Laplace, G. D. Gu, J. P. Hill, M. Först, A. Cavalleri, S. S. Dhesi

Physical Review B 93 (22), 224522 (2016)

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Journal Article

Non-equilibrium control of complex solids by nonlinear phononics

R. Mankowsky, M. Först, A. Cavalleri

Reports on Progress in Physics 79 (6), 064503 (2016)

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Journal Article

Confined linear carbon chains as a route to bulk carbyne

L. Shi, P. Rohringer, K. Suenaga, Y. Niimi, J. Kotakoski, J. C. Meyer, H. Peterlik, M. Wanko, S. Cahangirov, A. Rubio, Z. J. Lapin, L. Novotny, P. Ayala, T. Pichler

Nature Materials 15 (6), 634–639 (2016)

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Journal Article

Subwavelength topological structures resulting from surface two-plasmon resonance by femtosecond laser exposure solid surface

H.-Y. Song, S.-B. Liu, H. Liu, Y. Wang, T. Chen, X.-M. Dong

Optics Express 24 (11), 12151–12165 (2016)

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