322 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Helmholtz-Zentrum Berlin für Materialien und EnergieDE2 papers
- Karlsruhe Institute of TechnologyDE2 papers
- Beijing Synchrotron Radiation FacilityCN1 paper
- Beijing University of Chemical TechnologyCN1 paper
- Chinese Academy of SciencesCN1 paper
- Czech Academy of Sciences, Heyrovsky InstituteCZ1 paper
- DCS Corporation (United States)US1 paper
- Diamond Light SourceGB1 paper
- Dutch Institute for Fundamental Energy ResearchNL1 paper
- Elettra-Sincrotrone Trieste S.C.p.A.IT1 paper
- Forschungszentrum JülichDE1 paper
- Fritz Haber Institute of the Max Planck SocietyDE1 paper
9 papers
Plasma engineered Hydroxyl Defects in NiO a DFTSupported-Spectroscopic Analysis of Oxygen Hole States and Implications for Water Oxidation
Harol Moreno Fernandez, Mohammad Amirabbasi, Crizaldo Jr. Mempin +8
Controlling lattice oxygen reactivity in earth abundant OER catalysts requires precise tuning of defect chemistry in the oxide lattice. Here, we combine DFT+U calculations with pla…
Theoretical calculation of finite-temperature X-ray absorption fine structure: application to sodium K-edge in NaCl
Philipp Hönicke, Yves Kayser, Pouya Partovi-Azar
We present a comprehensive computational framework for reproducing the full X-ray absorption fine structure (XAFS) through quantum-chemical simulations. The near-edge region is acc…
FAIR data enabling new horizons for materials research
Matthias Scheffler, Martin Aeschlimann, Martin Albrecht +11
The prosperity and lifestyle of our society are very much governed by achievements in condensed matter physics, chemistry and materials science, because new products for sectors su…
Nonequilibrium plastic roughening of metallic glasses yields self-affine topographies with strain-rate and temperature-dependent scaling exponents
Wolfram G. Nöhring, Adam R. Hinkle, Lars Pastewka
We study nonequilibrium roughening during compressive plastic flow of initially flat CuZr metallic glass using large-scale molecular dynamics simulations. Roughness e…
Near ambient pressure photoelectron spectro-microscopy: from gas-solid interface to operando devices
Matteo Amati, Luca Gregoratti, Patrick Zeller +11
Near Ambient Pressure Scanning Photoelectron Microscopy adds to the widely used photoemission spectroscopy and its chemically selective capability two key features: (i) the possibi…
Surface Hopping Dynamics Including Intersystem Crossing using the Algebraic Diagrammatic Construction Method
Sebastian Mai, Felix Plasser, Mathias Pabst +3
We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics s…
Electronic nature of coverage-dependent nanosurface effect by cooperative orbital redistribution
Guolei Xiang, Yan Tang, Zigeng Liu +6
Nanomaterial surface states can effectively modify or even dominate their physical and chemical properties due to large surface-to-volume ratios. Such surface effects are highly de…
Coupled cluster method with single and double excitations tailored by matrix product state wave functions
Libor Veis, Andrej Antalík, Jiří Brabec +3
In the last decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strong…
Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics
Sandeep Sharma, Kantharuban Sivalingam, Frank Neese +1
FeS clusters are a universal biological motif. They carry out electron transfer, redox chemistry, and even oxygen sensing, in diverse processes including nitrogen fixation, respira…