18 citations · 18 across the 4 of their papers we have counts for
6 papers · 1 filter
Electronic properties of MoSe nanowrinkles
Stefan Velja, Jannis Krumland, Caterina Cocchi
Mechanical deformations, either spontaneously occurring during sample preparation or purposely induced in their nanoscale manipulation, drastically affect the electronic and optica…
Interlayer vibrational hybrid normal mode enabling molecular chiral phonons
Hanen Hamdi, Jannis Krumland, Ana M. Valencia +2
Organic/inorganic interfaces formed by monolayer substrates and conjugated molecular adsorbates are attractive material platforms leveraging the modularity of organic compounds tog…
Exploring organic semiconductors in solution: The effects of solvation, alkylization, and doping
Jannis Krumland, Ana M. Valencia, Caterina Cocchi
The first-principles simulation of the electronic structure of organic semiconductors in solution poses a number of challenges that are not trivial to address simultaneously. In th…
LayerPCM: An implicit scheme for dielectric screening from layered substrates
Jannis Krumland, Gabriel Gil, Stefano Corni +1
We present LayerPCM, an extension of the polarizable-continuum model coupled to real-time time-dependent density-functional theory for an efficient and accurate description of the…
Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface
Matheus Jacobs, Jannis Krumland, Ana M. Valencia +3
Hybrid interfaces formed by inorganic semiconductors and organic molecules are intriguing materials for opto-electronics. Interfacial charge transfer is primarily responsible for t…
Understanding real-time time-dependent density-functional theory simulations of ultrafast laser-induced dynamics in organic molecules
Jannis Krumland, Ana M. Valencia, Stefano Pittalis +2
Real-time time-dependent density functional theory, in conjunction with the Ehrenfest molecular dynamics scheme, is becoming a popular methodology to investigate ultrafast phenomen…