203 citations · 1.6k across the 43 of their papers we have counts for
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Ab-initio tensorial electronic friction for molecules on metal surfaces: nonadiabatic vibrational relaxation
Reinhard J. Maurer, Mikhail Askerka, Victor S. Batista +1
Molecular adsorbates on metal surfaces exchange energy with substrate phonons and low-lying electron-hole pair excitations. In the limit of weak coupling, electron-hole pair excita…
Global Structure Search for Molecules on Surfaces: Efficient Sampling with Curvilinear Coordinates
Konstantin Krautgasser, Chiara Panosetti, Dennis Palagin +2
Efficient structure search is a major challenge in computational materials science. We present a modification of the basin hopping global geometry optimization approach that uses a…
Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory
Reinhard J. Maurer, Victor G. Ruiz, Javier Camarillo-Cisneros +4
Adsorption geometry and stability of organic molecules on surfaces are key parameters that determine the observable properties and functions of hybrid inorganic/organic systems (HI…
Communication: Charge-Population Based Dispersion Interactions for Molecules and Materials
Martin Stöhr, Georg S. Michelitsch, John C. Tully +2
We introduce a system-independent method to derive effective atomic C coefficients and polarizabilities in molecules and materials purely from charge population analysis. This…
The Role of Tensorial Electronic Friction in Energy Transfer at Metal Surfaces
Mikhail Askerka, Reinhard J. Maurer, Victor S. Batista +1
An accurate description of nonadiabatic energy relaxation is crucial for modeling atomistic dynamics at metal surfaces. Interfacial energy transfer due to electron-hole pair excita…
Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111)
Reinhard J. Maurer, Wei Liu, Igor Poltavsky +4
We investigate the thermal and electronic collective fluctuations that contribute to the finite-temperature adsorption properties of flexible adsorbates on surfaces on the example…