18 citations · 54 across the 10 of their papers we have counts for
11 papers
Memory-dependent electronic friction for nonadiabatic dynamics at metal surfaces
Xuexun Lu, Connor L. Box, Nils Hertl +1
Electronic excitation induced by nuclear motion is a key energy dissipation channel in chemical dynamics at metal surfaces. Here, nonadiabatic effects can be treated via molecular…
Mode selectivity in electron promoted vibrational relaxation of chemisorbed hydrogen on molybdenum and tungsten surfaces
Nils Hertl, Connor L. Box, Reinhard J. Maurer
Electron-phonon coupling in atoms and molecules adsorbed at metal surfaces gives rise to finite vibrational linewidths in infrared or electron energy loss spectra. When it is the d…
Nonadiabatic reactive scattering of hydrogen on different surface facets of copper
Wojciech G. Stark, Connor L. Box, Matthias Sachs +2
Dissociative chemisorption is a key process in hydrogen-metal surface chemistry, where nonadiabatic effects due to low-lying electron-hole-pair excitations may affect reaction outc…
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals
Connor L. Box, Reinhard J. Maurer, Honghui Shang +4
This paper represents one contribution to a larger Roadmap article reviewing the current status of the FHI-aims code. In this contribution, the implementation of density-functional…
Room Temperature Hydrogen Atom Scattering Experiments Are Not a Sufficient Benchmark to Validate Electronic Friction Theory
Connor L. Box, Nils Hertl, Wojciech G. Stark +1
In the dynamics of atoms and molecules at metal surfaces, electron-hole pair excitations can play a crucial role. In the case of hyperthermal hydrogen atom scattering, they lead to…
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…
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…
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…
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…