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We study the ultrafast time evolution of cyclobutanone excited to singlet n-->Rydberg state through XMS-CASPT2 nonadiabatic surface-hopping simulations. These dynamics predict relaxation to ground-state with a timescale of 822 +/- 45 fs…
The formation of excited dimer states, so called excimers, is an important phenomenon in many organic molecular semiconductors. In contrast to Frenkel exciton-polaron excited states, an excimer is long-lived and energetically low-lying due…
The electronic states occurring in a double vacancy defect for graphene nanoribbons have been calculated in detail based on a pyrene model. Extended ab initio calculations using the MR configuration interaction (MRCI) method have been…
Two-dimensional (2D) transition metal dichalcogenides (TMDCs) have been the subject of sustained research interest due to their extraordinary electronic and optical properties. They also exhibit a wide range of structural phases because of…
Singlet fission, the molecular process through which photons are effectively converted into pairs of lower energy triplet excitons, holds promise as a means of boosting photovoltaic device efficiencies. In the preceding article of this…
Collective excited states form in organic two-dimensional layers through the Coulomb coupling of the molecular transition dipole moments. They manifest as characteristic strong and narrow peaks in the excitation and emission spectra that…
There is strong interest in designing and realizing optically-active semiconductor nanostructures of greater complexity for applications in fields ranging from biomedical engineering to quantum computing. While these increasingly complex…
Ground state properties and excited states of ladder-type paraphenylene oligomers are calculated applying semiempirical methods for up to eleven phenylene rings. The results are in qualitative agreement with experimental data. A new scheme…
Although squaraine dyes are commonly praised as candidates for light-based applications, little is known about their excited state landscape beyond the low-energy visible light region. Our work aims for an improved understanding of the…
Advances in nanophotonics, quantum optics, and low-dimensional materials have enabled precise control of light-matter interactions down to the nanoscale. Combining concepts from each of these fields, there is now an opportunity to create…
Two-dimensional heterostructures combining sp-sp2 hybridization,blending graphene with graphyne-based allotropes, offer substantial potential for enhancing the tunability of electronic and transport properties while providing significant…
Graphene-based nanostructured systems and van-der-Waals heterostructures comprise a material class of growing technological and scientific importance. Joining materials with vastly different properties, polymer-graphene heterosystems…
When a single quantum of electromagnetic field excitation is added to the same spatio-temporal mode of a coherent state, a new field state is generated that exhibits intermediate properties between those of the two parents. Such a…
The anisotropic nature of the new two-dimensional (2D) material phosphorene, in contrast to other 2D materials such as graphene and transition metal dichalcogenide (TMD) semiconductors, allows excitons to be confined in a…
Low energy valleys in the band structure of 2d materials represent a potential route to the ultrafast writing of information in quantum matter by laser light, with excited charge at the K or K$^\ast$ valleys representing the fundamental…
In recent years there has been a growing interest in sp-carbon chains as possible novel nanostructures. An example of sp-carbon chains are the so-called polyynes, characterized by the alternation of single and triple bonds that can be…
Salicylidenaniline (SA) is an archetypal system for excited-state intramolecular proton transfer (ESIPT) in non-planar systems. Multiple channels for relaxation involving both the keto and enol forms have been proposed after excitation to…
Nonlinear lattice relaxation of photoexcited diplatinum-halide chain compounds is theoretically investigated within a one-dimensional extended Peierls-Hubbard model. We first illuminate the whole relaxation scenario in terms of variational…
Two-dimensional (2D) materials have attracted considerable attention due to their unique physicochemical properties and significant potential in energy-related applications. Polymeric carbon nitrides (PCNs) with 2D stacked architecture show…
Fullerene complexes may play a key role in the design of future molecular electronics and nanostructured devices with potential applications in light harvesting using organic solar cells. Charge and energy flow in these systems is mediated…