2.4k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Max Planck SocietyDE178 papers
- Freie Universität BerlinDE80 papers
- Centre National de la Recherche ScientifiqueFR67 papers
- University of the Basque CountryES53 papers
- Technische Universität BerlinDE51 papers
- Goethe University FrankfurtDE42 papers
- Deutsches Elektronen-Synchrotron DESYDE39 papers
- Humboldt-Universität zu BerlinDE37 papers
- Material Physics CenterES36 papers
- Max Planck Institute for the Structure and Dynamics of MatterDE35 papers
- Technical University of MunichDE31 papers
- Lawrence Berkeley National LaboratoryUS30 papers
62 papers · 1 filter
Hybrid Organic-Inorganic Perovskites as Promising Substrates for Pt Single-Atom Catalysts
Qiang Fu, Claudia Draxl
Single-atom catalysts (SACs) combine the best of two worlds by bridging heterogeneous and homogeneous catalysis. The superior catalytic properties of SACs, however, can hardly be e…
Excited state band mapping and momentum-resolved ultrafast population dynamics in In/Si(111) nanowires investigated with XUV based time- and angle-resolved photoemission spectroscopy
C. W. Nicholson, M. Puppin, A. Lücke +6
We investigate the excited state electronic structure of the model phase transition system In/Si(111) using femtosecond time- and angle-resolved photoemission spectroscopy (trARPES…
Chemical diversity in molecular orbital energy predictions with kernel ridge regression
Annika Stuke, Milica Todorović, Matthias Rupp +4
Instant machine learning predictions of molecular properties are desirable for materials design, but the predictive power of the methodology is mainly tested on well-known benchmar…
sGDML: Constructing Accurate and Data Efficient Molecular Force Fields Using Machine Learning
Stefan Chmiela, Huziel E. Sauceda, Igor Poltavsky +2
We present an optimized implementation of the recently proposed symmetric gradient domain machine learning (sGDML) model. The sGDML model is able to faithfully reproduce global pot…
NOMAD 2018 Kaggle Competition: Solving Materials Science Challenges Through Crowd Sourcing
Christopher Sutton, Luca M. Ghiringhelli, Takenori Yamamoto +7
Machine learning (ML) is increasingly used in the field of materials science, where statistical estimates of computed properties are employed to rapidly examine the chemical space…
Two-to-three dimensional transition in neutral gold clusters: the crucial role of van der Waals interactions and temperature
Bryan R. Goldsmith, Jacob Florian, Jin-Xun Liu +6
We predict the structures of neutral gas-phase gold clusters (, = 513) at finite temperatures based on free-energy calculations obtained by replica-exchange ab initio…
High-entropy high-hardness metal carbides discovered by entropy descriptors
Pranab Sarker, Tyler Harrington, Cormac Toher +6
High-entropy materials have attracted considerable interest due to the combination of useful properties and promising applications. Predicting their formation remains the major hin…
Towards the growth of single-crystal boron nitride monolayer on Cu
Li Wang, Xiaozhi Xu, Leining Zhang +21
Atom-layered hexagonal boron nitride (hBN), with excellent stability, flat surface and large bandgap, has been reported to be the best 2D insulator to open up the great possibiliti…
Strong Coupling of Epsilon-Near-Zero Phonon Polaritons in Polar Dielectric Heterostructures
Nikolai Christian Passler, Christopher R. Gubbin, Thomas Graeme Folland +7
We report the first observation of epsilon near zero (ENZ) phonon polaritons in an ultrathin AlN film fully hybridized with surface phonon polaritons (SPhP) supported by the adjace…
Quasi-free-standing single-layer WS2 achieved by intercalation
Sanjoy K. Mahatha, Maciej Dendzik, Charlotte E. Sanders +4
Large-area and high-quality single-layer transition metal dichalcogenides can be synthesized by epitaxial growth on single-crystal substrates. An important advantage of this approa…
(Meta-)stability and Core-Shell Dynamics of Gold Nanoclusters at Finite Temperature
Diego Guedes-Sobrinho, Weiqi Wang, Ian Hamilton +2
Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far fro…
Observation of the nonlinear Wood's anomaly on periodic arrays of nickel nanodimers
Ngoc-Minh Tran, Ioan-Augustin Chioar, Aaron Stein +6
Linear and nonlinear magneto-photonic properties of periodic arrays of nickel nanodimers are governed by the interplay of the (local) optical response of individual nanoparticles a…
Optimizations of the Eigensolvers in the ELPA Library
P. Kus, A. Marek, S. S. Koecher +6
The solution of (generalized) eigenvalue problems for symmetric or Hermitian matrices is a common subtask of many numerical calculations in electronic structure theory or materials…
Uncovering the (un-)occupied electronic structure of a buried hybrid interface
S. Vempati, J. -C. Deinert, L. Gierster +10
The energy level alignment at organic/inorganic (o/i) semiconductor interfaces is crucial for any light-emitting or -harvesting functionality. Essential is the access to both occup…
Second Harmonic Generation from Phononic Epsilon-Near-Zero Berreman Modes in Ultrathin Polar Crystal Films
Nikolai Christian Passler, Ilya Razdolski, D. Scott Katzer +4
Immense optical field enhancement was predicted to occur for the Berreman mode in ultrathin films at frequencies in the vicinity of epsilon near zero (ENZ). Here, we report the fir…
Coordination corrected ab initio formation enthalpies
Rico Friedrich, Demet Usanmaz, Corey Oses +5
The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides) standard density func…
Time- and angle-resolved photoemission spectroscopy of solids in the extreme ultraviolet at 500 kHz repetition rate
M. Puppin, Y. Deng, C. W. Nicholson +8
Time- and angle-resolved photoelectron spectroscopy (trARPES) employing a 500 kHz extreme-ultravioled (XUV) light source operating at 21.7 eV probe photon energy is reported. Based…
Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H-Si(111)
Haiyuan Wang, Sergey V. Levchenko, Thorsten Schultz +3
Advances in hybrid organic/inorganic architectures for optoelectronics can be achieved by understanding how the atomic and electronic degrees of freedom cooperate or compete to yie…
Observation of spin Nernst photocurrents in topological insulators
T. Schumann, N. Meyer, G. Mussler +7
The theoretical prediction of topological insulators in 2007 triggered tremendous interest. They are of fundamental interest because of their topological twist in k-space, which co…
Magneto-optical properties of Au upon the injection of hot spin-polarized electrons across Fe/Au(001) interfaces
A. Alekhin, I. Razdolski, M. Berritta +7
We demonstrate a novel method for the excitation of sizable magneto-optical effects in Au by means of the laser-induced injection of hot spin-polarized electrons in Au/Fe/MgO(001)…
Relative energetics of acetyl-histidine protomers with and without Zn2+ and a benchmark of energy methods
Markus Schneider, Carsten Baldauf
We studied acetylhistidine (AcH), bare or microsolvated with a zinc cation by simulations in isolation. First, a global search for minima of the potential energy surface combining…
Massive-parallel Implementation of the Resolution-of-Identity Coupled-cluster Approaches in the Numeric Atom-centered Orbital Framework for Molecular Systems
Tonghao Shen, Igor Ying Zhang, Matthias Scheffler
We present a massive-parallel implementation of the resolution-of-identity (RI) coupled-cluster approach that includes single, double and perturbatively triple excitations, namely…
Breakdown of the spectator concept in low-electron-energy resonant decay processes
A. Mhamdi, J. Rist, D. Aslitürk +16
We suggest that low energy electrons, released by resonant decay processes, experience substantial scattering on the electron density of excited electrons, which remain a spectator…
Elucidating the NuclearQuantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene
Yair Litman, Jeremy O. Richardson, Takashi Kumagai +1
We address the double hydrogen transfer (DHT) dynamics of the porphycene molecule: A complex paradigmatic system where the making and breaking of H-bonds in a highly anharmonic pot…