Publications (36)
C58 on Au(111): a scanning tunneling microscopy study
Noelia Bajales, Stefan Schmaus, Toshio Miyamashi +10
C58 fullerenes were adsorbed onto room temperature Au(111) surface by low-energy (~6 eV) cluster ion beam deposition under ultrahigh vacuum conditions. The topographic and electron…
CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response
Jan Wilhelm, Anna-Sophia Hehn, Anna Hehn +40
One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including…
Growth optimization and device integration of narrow-bandgap graphene nanoribbons
Gabriela Borin Barin, Qiang Sun, Marco Di Giovannantonio +26
The electronic, optical and magnetic properties of graphene nanoribbons (GNRs) can be engineered by controlling their edge structure and width with atomic precision through bottom-…
Optical excitations in nanographenes from the Bethe-Salpeter equation and time-dependent density functional theory: absorption spectra and spatial descriptors
Maximilian Graml, Jan Wilhelm
The GW plus Bethe-Salpeter equation (GW-BSE) formalism is a well-established approach for calculating excitation energies and optical spectra of molecules, nanostructures, and crys…
Entropic forces generated by grafted semiflexible polymers
Azam Gholami, Jan Wilhelm, Erwin Frey
The entropic force exerted by the Brownian fluctuations of a grafted semiflexible polymer upon a rigid smooth wall are calculated both analytically and by Monte Carlo simulations.…
Molecular Transport
MarÃa Camarasa-Gómez, Daniel Hernangómez-Pérez, Jan Wilhelm +2
Single-molecule junctions - nanoscale systems where a molecule is connected to metallic electrodes - offer a unique platform for studying charge, spin and energy transport in non-e…