615 citations · 1.5k across the 19 of their papers we have counts for
19 papers
GridFF: Efficient Simulation of Organic Molecules on Rigid Substrates
Indranil Mal, Milan Kočí, Paolo Nicolini +1
We present GridFF, an efficient method for simulating molecules on rigid substrates, derived from techniques used in protein-ligand docking in biochemistry. By projecting molecule-…
Negative differential conductance in triangular molecular assemblies
Chao Li, Vladislav Pokorný, Prokop Hapala +7
We report the creation and characterization of a molecular-scale negative differential conductance (NDC) device by assembling a triangular trimer of 4,5,9,10-tetrabromo-1,3,6,8-tet…
Advancing Scanning Probe Microscopy Simulations: A Decade of Development in Probe-Particle Models
Niko Oinonen, Aliaksandr V. Yakutovich, Aurelio Gallardo +3
The Probe-Particle Model combine theories designed for the simulation of scanning probe microscopy experiments, employing non-reactive, flexible tip apices to achieve sub-molecular…
Atomic Force Microscopy Simulations for CO-functionalized tips with Deep Learning
Jaime Carracedo-Cosme, Rubén Pérez
Atomic Force Microscopy (AFM) operating in the frequency modulation mode with a metal tip functionalized with a CO molecule images the internal structure of molecules with an unpre…
Evidence of trion-libron coupling in chirally adsorbed single molecules
Jiří Doležal, Sofia Canola, Prokop Hapala +3
Interplay between motion of nuclei and excited electrons in molecules plays a key role both in biological and artificial nanomachines. Here we provide a detailed analysis of coupli…
Real space visualization of entangled excitonic states in charged molecular assemblies
Jiří Doležal, Sofia Canola, Prokop Hapala +3
Entanglement of excitons holds great promise for the future of quantum computing, which would use individual molecular dyes as building blocks of their circuitry. Even though entan…