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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…
Digging its own Site: Linear Coordination Stabilizes a Pt1/Fe2O3 Single-Atom Catalyst
Ali Rafsanjani-Abbasi, Florian Buchner, Faith J. Lewis +15
Determining the local coordination of the active site is a pre-requisite for the reliable modeling of single-atom catalysts (SACs). Obtaining such information is difficult on powde…
A Multi-Technique Study of C2H4 Adsorption on a Model Single-Atom Rh1 Catalyst
Chunlei Wang, Panukorn Sombut, Lena Puntscher +9
Single-atom catalysts are potentially ideal model systems to investigate structure-function relationships in catalysis, if the active sites can be uniquely determined. In this work…