1.9k citations · 6.8k across the 108 of their papers we have counts for
108 papers
Multi-Technique Characterization of Rhodium Gem-Dicarbonyls on TiO(110)
Moritz Eder, Faith J. Lewis, Johanna I. Hütner +12
Gem-dicarbonyls of transition metals supported on metal (oxide) surfaces are common intermediates in heterogeneous catalysis. While infrared (IR) spectroscopy is a standard tool fo…
Polarons with arbitrary nonlinear electron-phonon interaction
Stefano Ragni, Tomislav Miškić, Thomas Hahn +5
We develop an exact computational method based on numerical X-propagators for solving polaron models with arbitrary nonlinear couplings of local vibration modes to the electron den…
Quantum Delocalization Enables Water Dissociation on Ru(0001)
Yu Cao, Jiantao Wang, Mingfeng Liu +7
We revisit the long-standing question of whether water molecules dissociate on the Ru(0001) surface through nanosecond-scale path-integral molecular dynamics simulations on a sizab…
Automated Workflow for Accurate High-Throughput GW Calculations
Lorenzo Varrassi, Florian Ellinger, Espen Flage-Larsen +4
The GW approximation represents the state-of-the-art ab-initio method for computing excited-state properties. Its execution requires control over a larger number of (often interdep…
Structure and dynamics of the magnetite(001)/water interface from molecular dynamics simulations based on a neural network potential
Salvatore Romano, Pablo Montero de Hijes, Matthias Meier +3
The magnetite/water interface is commonly found in nature and plays a crucial role in various technological applications. However, our understanding of its structural and dynamical…
Evolution of the Coulomb interactions in correlated transition-metal perovskite oxides from the constrained random phase approximation
Liang Si, Peitao Liu, Cesare Franchini
Determining the strength of electronic correlations of correlated electrons plays important roles in accurately describing the electronic structures and physical properties of tran…