47 citations · 208 across the 15 of their papers we have counts for
16 papers
Electronic localization and optical activity of strain-engineered transition-metal dichalcogenide nanobubbles
Stefan Velja, Alexander Steinhoff, Jannis Krumland +2
Strain-engineered transition-metal dichalcogenide nanobubbles are promising platforms for quantum emission, as revealed by recent experimental observations. In this work, we presen…
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…
Two-dimensional electronic spectroscopy from first principles
Jannis Krumland, Michele Guerrini, Antonietta De Sio +2
The recent development of multidimensional ultrafast spectroscopy techniques calls for the introduction of computational schemes that allow for the simulation of such experiments a…
Vibronic Couplings and Temperature Effects in the Ultrafast Dynamics of a Charge-Transfer Complex
Matheus Jacobs, Jannis Krumland, Ana M. Valencia +1
The ultrafast dynamics of charge carriers in organic donor-acceptor interfaces are of primary importance to understanding the fundamental properties of these systems. In this work,…
Electronic structure of low-dimensional inorganic/organic interfaces: Hybrid density functional theory, , and electrostatic models
Jannis Krumland, Caterina Cocchi
First-principles simulations of electronic properties of hybrid inorganic/organic interfaces are challenging, as common density-functional theory (DFT) approximations target specif…
Modeling the electronic structure of organic materials: A solid-state physicist's perspective
Caterina Cocchi, Michele Guerrini, Jannis Krumland +2
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The com…
Donors, Acceptors, and a Bit of Aromatics: Electronic Interactions of Molecular Adsorbates on hBN and MoS Monolayers
Giacomo Melani, Juan Pablo Guerrero-Felipe, Ana M. Valencia +3
The design of low-dimensional organic-inorganic interfaces for the next generation of opto-electronic applications requires an in-depth understanding of the microscopic mechanisms…
Laser-Controlled Charge Transfer in a Two-Dimensional Organic/Inorganic Optical Coherent Nanojunction
Matheus Jacobs, Jannis Krumland, Caterina Cocchi
Understanding the fundamental mechanisms ruling laser-induced coherent charge transfer in hybrid organic/inorganic interfaces is of paramount importance to exploit these systems in…
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…
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…
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…