5 citations · 7 across the 4 of their papers we have counts for
4 papers
CP2K: An electronic structure and molecular dynamics software package - Dynamics, Transport, and Spectroscopic Response
Jan Wilhelm, Anna-Sophia Hehn, Hossam Elgabarty +39
One of the distinguishing aspects of CP2K is its seamless integration of diverse structural and transition-state optimization techniques with advanced sampling approaches including…
Unconventional Electromechanical Response in Ferrocene Assisted Gold Atomic Chain
Biswajit Pabi, Štěpán Marek, Tal Klein +3
Atomically thin metallic chains serve as pivotal systems for studying quantum transport, with their conductance strongly linked to the orbital picture. Here, we report a non-monoto…
The CP2K Program Package Made Simple
Marcella Iannuzzi, Jan Wilhelm, Frederick Stein +24
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional ma…
Resonant transport in a highly conducting single molecular junction via metal-metal covalent bond
Biswajit Pabi, Štepán Marek, Adwitiya Pal +5
Achieving highly transmitting molecular junctions through resonant transport at low bias is key to the next-generation low-power molecular devices. Although, resonant transport in…