415 citations · 1.6k across the 38 of their papers we have counts for
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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…
Quantifying the Plasmonic Character of Optical Excitations in a Molecular J-Aggregate
Michele Guerrini, Arrigo Calzolari, Daniele Varsano +1
The definition of plasmon at the microscopic scale is far from being understood. Yet, it is very important to recognize plasmonic features in optical excitations, as they can inspi…
Interplay between Intra- and Intermolecular Charge Transfer in the Optical Excitations of J-Aggregates
Michele Guerrini, Caterina Cocchi, Arrigo Calzolari +2
In a first-principles study based on density functional theory and many-body perturbation theory, we address the interplay between intra- and intermolecular interactions in a J-agg…
Solid-State Effects on the Optical Excitation of Push-Pull Molecular J-Aggregates by First-Principles Simulations
Michele Guerrini, Arrigo Calzolari, Stefano Corni
J-aggregates are a class of low-dimensional molecular crystals which display enhanced interaction with light. These systems show interesting optical properties as an intense and na…
Modeling solvation effects in real-space and real-time within Density Functional Approaches
Alain Delgado, Stefano Corni, Stefano Pittalis +1
The Polarizable Continuum Model (PCM) can be used in conjunction with Density Functional Theory (DFT) and its time-dependent extension (TDDFT) to simulate the electronic and optica…
Optical Excitations and Field Enhancement in Short Graphene Nanoribbons
Caterina Cocchi, Deborah Prezzi, Alice Ruini +4
The optical excitations of elongated graphene nanoflakes of finite length are investigated theoretically through quantum chemistry semi-empirical approaches. The spectra and the re…