203 citations · 1.6k across the 43 of their papers we have counts for
8 papers · 1 filter
Characterizing Molecule-Metal Surface Chemistry with Ab-Initio Simulation of X-ray Absorption and Photoemission Spectra
Samuel J. Hall, Benedikt P. Klein, Reinhard J. Maurer
X-ray photoemission and x-ray absorption spectroscopy are important techniques to characterize chemical bonding at surfaces and are often used to identify the strength and nature o…
Donor-acceptor co-adsorption ratio controls structure and electronic properties of two-dimensional alkali-organic networks on Ag(100)
B. Sohail, P. J. Blowey, L. A. Rochford +7
The results are presented of a detailed combined experimental and theoretical investigation of the influence of coadsorbed electron-donating alkali atoms and the prototypical elect…
High-throughput property-driven generative design of functional organic molecules
Julia Westermayr, Joe Gilkes, Rhyan Barrett +1
The design of molecules and materials with tailored properties is challenging, as candidate molecules must satisfy multiple competing requirements that are often difficult to measu…
Thermodynamic Driving Forces for Substrate Atom Extraction by Adsorption of Strong Electron Acceptor Molecules
Paul Rhyan, Philip James Blowey, Billal S. Sohail +7
A quantitative structural investigation is reported, aimed at resolving the issue of whether substrate adatoms are incorporated into the monolayers formed by strong molecular elect…
Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory II: Benchmarks and Applications
Y. Litman, E. S. Pós, C. L. Box +3
In part I, we presented the ring-polymer instanton with explicit friction (RPI-EF) method and showed how it can be connected to the \textit{ab initio} electronic friction formalism…
Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory I: Theory
Y. Litman, E. S. Pós, C. L. Box +3
Reactions involving adsorbates on metallic surfaces and impurities in bulk metals are ubiquitous in a wide range of technological applications. The theoretical modelling of such re…
Long-range dispersion-inclusive machine learning potentials for structure search and optimization of hybrid organic-inorganic interfaces
Julia Westermayr, Shayantan Chaudhuri, Andreas Jeindl +2
The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin fil…
NQCDynamics.jl: A Julia Package for Nonadiabatic Quantum Classical Molecular Dynamics in the Condensed Phase
James Gardner, Oscar A. Douglas-Gallardo, Wojciech G. Stark +4
Accurate and efficient methods to simulate nonadiabatic and quantum nuclear effects in high-dimensional and dissipative systems are crucial for the prediction of chemical dynamics…