203 citations · 1.6k across the 43 of their papers we have counts for
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The electrostatic potential of atomic nanostructures on a metal surface
Rustem Bolat, Jose M. Guevara, Philipp Leinen +9
The discrete and charge-separated nature of matter - electrons and nuclei - results in local electrostatic fields that are ubiquitous in nanoscale structures and are determined by…
libMBD: A general-purpose package for scalable quantum many-body dispersion calculations
Jan Hermann, Martin Stöhr, Szabolcs Góger +4
Many-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) dispersion interactions in density-functional theory and related atomistic modeling methods. Several…
Stability of Single Metal Atoms on Defective and Doped Diamond Surfaces
Shayantan Chaudhuri, Andrew J. Logsdail, Reinhard J. Maurer
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing suppor…
Assessing mixed quantum-classical molecular dynamics methods for nonadiabatic dynamics of molecules on metal surfaces
James Gardner, Scott Habershon, Reinhard J. Maurer
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into r…
Machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces based on iterative refinement of reaction probabilities
Wojciech G. Stark, Julia Westermayr, Oscar A. Douglas-Gallardo +3
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studi…
Efficient implementation and performance analysis of the independent electron surface hopping method for dynamics at metal surfaces
James Gardner, Daniel Corken, Svenja M. Janke +2
Independent electron surface hopping (IESH) is a computational algorithm for simulating the mixed quantum-classical molecular dynamics of adsorbate atoms and molecules interacting…