77 citations · 715 across the 63 of their papers we have counts for
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Ab initio simulation of laser-induced electronic and vibrational coherence
Jannis Krumland, Matheus Jacobs, Caterina Cocchi
The atomistic resolution recently achieved by ultrafast spectroscopies demands corresponding theoretical advances. Real-time time-dependent density-functional theory (RT-TDDFT) wit…
Exploring the Cs-Te phase space via high-throughput density-functional theory calculations beyond the generalized-gradient approximation
Holger-Dietrich Saßnick, Caterina Cocchi
Boosted by the relentless increase of available computational resources, high-throughput calculations based on first principles methods have become a powerful tool to screen a huge…
Polarization Resolved Optical Excitation of Charge-Transfer Excitons in PEN:PFP Co-Crystalline Films: Limits of Non-Periodic Modelling
Darius Günder, Ana M. Valencia, Michele Guerrini +3
Charge-transfer excitons (CTX) at organic donor/acceptor interfaces are considered important intermediates for charge separation in photovoltaic devices. Crystalline model systems…
First-principles analysis of the optical properties of lead halide perovskite solution precursors
Giovanni Procida, Richard Schier, Ana M. Valencia +1
Lead halide perovskites (LHPs) are promising materials for opto-electronics and photovoltaics, thanks to favorable characteristics and low manufacturing costs enabled by solution p…
Laser-Induced Electronic and Vibronic Dynamics in the Pyrene Molecule and its Cation
Katherine R. Herperger, Jannis Krumland, Caterina Cocchi
Among polycyclic aromatic hydrocarbons, pyrene is widely used as an optical probe thanks to peculiar ultraviolet absorption and infrared emission features. Interestingly, this mole…
Conditions for electronic hybridization between transition-metal dichalcogenide monolayers and physisorbed carbon-conjugated molecules
Jannis Krumland, Caterina Cocchi
Hybridization effects play a crucial role in determining the electronic properties of hybrid inorganic/organic interfaces. To gain insight into these important interactions, we per…