203 citations · 1.6k across the 43 of their papers we have counts for
45 papers
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…
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…
Secure and Safety Mobile Network System for Visually Impaired People
Shyama Kumari Arunachalam, Roopa V, Meena H B +2
The proposed system aims to be a techno-friend of visually impaired people to assist them in orientation and mobility both indoor and outdoor. Moving through an unknown environment…
Ab initio calculation of electron-phonon linewidths and molecular dynamics with electronic friction at metal surfaces with numeric atom-centered orbitals
Connor L. Box, Wojciech G. Stark, Reinhard J. Maurer
Molecular motion at metallic surfaces is affected by nonadiabatic effects and electron-phonon coupling. The ensuing energy dissipation and dynamical steering effects are not captur…
Equivariant analytical mapping of first principles Hamiltonians to accurate and transferable materials models
Liwei Zhang, Berk Onat, Geneviève Dusson +5
We propose a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation from ab initio data as a function of atomic and bond environments. The…
Direct experimental evidence for substrate adatom incorporation into a molecular overlayer
Philip J. Mousley, Luke A. Rochford, Paul T. P. Ryan +11
While the phenomenon of metal substrate adatom incorporation into molecular overlayers is generally believed to occur in several systems, the experimental evidence for this relies…
Core Electron Binding Energies in Solids from Periodic All-Electron -Self-Consistent-Field Calculations
Juhan Matthias Kahk, Georg S. Michelitsch, Reinhard J. Maurer +2
Theoretical calculations of core electron binding energies are important for aiding the interpretation of experimental core level photoelectron spectra. In previous work, the -S…
Plasmonic enhancement of molecular hydrogen dissociation on metallic magnesium nanoclusters
Oscar A. Douglas-Gallardo, Connor L. Box, Reinhard J. Maurer
Light-driven plasmonic enhancement of chemical reactions on metal catalysts is a promising strategy to achieve highly selective and efficient chemical transformations. The study of…
Physically inspired deep learning of molecular excitations and photoemission spectra
Julia Westermayr, Reinhard J. Maurer
Modern functional materials consist of large molecular building blocks with significant chemical complexity which limits spectroscopic property prediction with accurate first-princ…
Perspective on integrating machine learning into computational chemistry and materials science
Julia Westermayr, Michael Gastegger, Kristof T. Schütt +1
Machine learning (ML) methods are being used in almost every conceivable area of electronic structure theory and molecular simulation. In particular, ML has become firmly establish…
The Nuts and Bolts of Ab-Initio Core-Hole Simulations for K-shell X-Ray Photoemission and Absorption Spectra
Benedikt Klein, Samuel J. Hall, Reinhard J. Maurer
X-ray photoemission (XPS) and Near Edge X-ray Absorption Fine Structure (NEXAFS) spectroscopy play an important role in investigating the structure and electronic structure of mate…
Determining the effect of hot electron dissipation on molecular scattering experiments at metal surfaces
Connor L. Box, Yaolong Zhang, Rongrong Yin +2
Nonadiabatic effects that arise from the concerted motion of electrons and atoms at comparable energy and time scales are omnipresent in thermal and light-driven chemistry at metal…