MPSD Publications

MPSD Publications

Journal Article (114)

2017
Journal Article
Self-consistent DFT + U method for real-space time-dependent density functional theory calculations
Physical Review B 96 (24), 245133 (2017)
Journal Article
Exchange-correlation approximations for reduced-density-matrix-functional theory at finite temperature: Capturing magnetic phase transitions in the homogeneous electron gas
T. Baldsiefen, A. Cangi, F. G. Eich, E. K. U. Gross
Physical Review A 96 (6), 062508 (2017)
Journal Article
Electronic band gaps of confined linear carbon chains ranging from polyyne to carbyne
L. Shi, P. Rohringer, M. Wanko, A. Rubio, S. Waßerroth, S. Reich, S. Cambré, W. Wenseleers, P. Ayala, T. Pichler
Physical Review Materials 1 (7), 075601 (2017)
Journal Article
Capturing the Elusive Water Trimer from the Stepwise Growth of Water on the Surface of the Polycyclic Aromatic Hydrocarbon Acenaphthene
A. L. Steber, C. Pérez, B. Temelso, G. C. Shields, A. M. Rijs, B. H. Pate, Z. Kisiel, M. Schnell
The Journal of Physical Chemistry Letters 8 (23), 5744–5750 (2017)
Journal Article
Protein crystals IR laser ablated from aqueous solution at high speed retain their diffractive properties: applications in high-speed serial crystallography
Journal of Applied Crystallography 50, 1773–1781 (2017)
Journal Article
Exact functionals for correlated electron-photon systems
New Journal of Physics 19, 113036 (2017)
Journal Article
Intramolecular London Dispersion Interaction Effects on Gas-Phase and Solid-State Structures of Diamondoid Dimers
A. A. Fokin, T. S. Zhuk, S. Blomeyer, C. Pérez, L. V. Chernish, A. E. Pashenko, J. Antony, Y. V. Vishnevskiy, R. J. F. Berger, S. Grimme, C. Logemann, M. Schnell, N. W. Mitzel, P. R. Schreiner
Journal of the American Chemical Society 139 (46), 16696–16707 (2017)
Journal Article
Multielectron effects in strong-field ionization of CO2: Impact on differential photoelectron spectra
V. P. Majety, A. Scrinzi
Physical Review A 96 (5), 053421 (2017)
Journal Article
Time-dependent Landauer-Büttiker approach to charge pumping in ac-driven graphene nanoribbons
M. Ridley, R. Tuovinen
Physical Review B 96 (19), 195429 (2017)
Journal Article
Dynamical Negative Differential Resistance in Antiferromagnetically Coupled Few-Atom Spin Chains
Physical Review Letters 119 (21), 217201 (2017)
Journal Article
Towards efficient data exchange and sharing for big-data driven materials science: metadata and data formats
L. M. Ghiringhelli, C. Carbogno, S. Levchenko, F. Mohamed, G. Huhs, M. Lüders, M. J. T. Oliveira, M. Scheffler
Npj Computational Materials 3, UNSP 46 (2017)
Journal Article
Probing the Fluctuations of Optical Properties in Time-Resolved Spectroscopy
F. Randi, M. Esposito, F. Giusti, O. Misochko, F. Parmigiani, D. Fausti, M. Eckstein
Physical Review Letters 119 (18), 187403 (2017)
Journal Article
Femtosekunden-Elektronendiffraktion: Daumenkino der Moleküle
Physik in Unserer Zeit 6 (48), 278–285 (2017)
Journal Article
Structural determination and population transfer of 4-nitroanisole by broadband microwave spectroscopy and tailored microwave pulses
The Journal of Chemical Physics 147 (15), 154306 (2017)
Journal Article
Structural Monitoring of the Onset of Excited-State Aromaticity in a Liquid Crystal Phase
M. Hada, S. Saito, S. Tanaka, R. Sato, Y. Masahiko, K. Mouri, K. Matsuo, S. Yamaguchi, M. Hara, Y. Hayashi, F. Röhricht, R. Herges, Y. Shigeta, K. Onda, R. J. D. Miller
Journal of the American Chemical Society 139 (44), 15792–15800 (2017)
Journal Article
High Reflectance Nanoscale V/Sc Multilayer for Soft X-ray Water Window Region
Q. Huang, Q. Yi, Z. Cao, R. Qi, R. Loch, P. Jonnard, M. Wu, A. Giglia, W. Li, E. Louis, F. Bijkerk, Z. Zhang, Z. Wang
Scientific Reports 7, 12929 (2017)
Journal Article
Transiently enhanced interlayer tunneling in optically driven high-Tc superconductors
J. Okamoto, W. Hu, A. Cavalleri, L. Mathey
Physical Review B 96 (14), 144505 (2017)
Journal Article
Mechanism Underlying the Nucleobase-Distinguishing Ability of Benzopyridopyrimidine (BPP)
The Journal of Physical Chemistry A 121 (43), 8267–8279 (2017)
Journal Article
Coherent Enantiomer‐Selective Population Enrichment Using Tailored Microwave Fields
Angewandte Chemie International Edition 56 (41), 12512–12517 (2017)
Journal Article
Building Complex Kondo Impurities by Manipulating Entangled Spin Chains
D.-J. Choi, R. Robles, S. Yan, J. A. J. Burgess, S. Rolf-Pissarczyk, J.-P. Gauyacq, N. Lorente, M. Ternes, S. Loth
Nano Letters 17 (10), 6203–6209 (2017)
Journal Article
Time zero determination for FEL pump-probe studies based on ultrafast melting of bismuth
S. Epp, M. Hada, Y. P. Zhong, Y. Kumagai, K. Motomura, S. Mizote, T. Ono, S. Owada, D. Axford, S. Bakhtiarzadeh, H. Fukuzawa, Y. Hayashi, T. Katayama, A. Marx, H. Müller-Werkmeister, R. L. Owen, D. A. Sherrell, K. Tono, K. Ueda, F. Westermeier, R. J. D. Miller
Structural Dynamics 4 (5), 054308 (2017)
Journal Article
Thermal x-ray diffraction and near-field phase contrast imaging
Z. Li, A. Classen, T. Peng, N. Medvedev, F. Wang, H. N. Chapman, Y. Shih
EPL 120 (1), 16003 (2017)
Journal Article
Ultra‐Fast Control of Magnetic Relaxation in a Periodically Driven Hubbard Model
J. J. Mendoza‐Arenas, F. J. Gómez‐Ruiz, M. Eckstein, D. Jaksch, S. R. Clark
Annalen der Physik 529 (10), 1700024 (2017)
Journal Article
Ellipticity dependence of high-harmonic generation in solids originating from coupled intraband and interband dynamics
N. Tancogne-Dejean, O. D. Mücke, F. X. Kärtner, A. Rubio
Nature Communications 8, 745 (2017)
Journal Article
On the structural intricacies of a metabolic precursor: Direct spectroscopic detection of water-induced conformational reshaping of mevalonolactone
The Journal of Chemical Physics 147 (12), 124310 (2017)
Journal Article
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)
Journal Article
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)
Journal Article
[Viewpoint:] Inducing Multiple Reactions with a Single Photon
Physics 10, 105 (2017)
Journal Article
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)
Journal Article
Picoscale materials engineering
S. Ismail-Beigi, F. J. Walker, A. Disa, K. M. Rabe, C. H. Ahn
Nature Reviews Materials 2 (11), 17060 (2017)
Journal Article
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)
Journal Article
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)
Journal Article
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)
Journal Article
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)
Journal Article
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)
Journal Article
Low-dose cryo electron ptychography via non-convex Bayesian optimization
Scientific Reports 7, 9883 (2017)
Journal Article
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)
Journal Article
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)
Journal Article
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)
Journal Article
Anomalous relaxation kinetics and charge density wave correlations in underdoped BaPb1-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)
Journal Article
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)
Journal Article
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)
Journal Article
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)
Journal Article
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)
Journal Article
Probing carrier dynamics in photo-excited graphene with time-resolved ARPES
Journal of Electron Spectroscopy and Related Phenomena 219 (SI), 53–56 (2017)
Journal Article
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)
Journal Article
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)
Journal Article
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)
Journal Article
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)
Journal Article
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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