Samuele Giannini
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View article: Tuning Exciton Diffusion in Organic Semiconductors through Hybridization with Charge-Transfer Excitations
Tuning Exciton Diffusion in Organic Semiconductors through Hybridization with Charge-Transfer Excitations Open
The interplay between Frenkel (FE) excitons and charge-transfer (CT) states crucially impacts exciton transport in organic molecular aggregates. Using large-scale nonadiabatic surface hopping dynamics on Holstein-type Hamiltonians parametr…
View article: Transiently Delocalised Hybrid Quantum Statesare the Gateways for Efficient Exciton Dissociationat Organic Donor-Acceptor Interfaces
Transiently Delocalised Hybrid Quantum Statesare the Gateways for Efficient Exciton Dissociationat Organic Donor-Acceptor Interfaces Open
The field of organic photovoltaics research has witnessed a renaissance in recent years owing to the development of non-fullerene acceptor materials reaching record power conversion efficiencies of >20%. New regimes of photophysics are rea…
View article: A set of Quantum–Mechanically Derived Force Fields for Natural and Synthetic Retinal Photoswitches
A set of Quantum–Mechanically Derived Force Fields for Natural and Synthetic Retinal Photoswitches Open
The diverse biological functions of rhodopsins are all triggered by photoexcitation of retinal protonated Schiff base chromophores. This diversity can be traced back not only to variations in the protein scaffolds in which the chromophore …
View article: JOYCE3.0: A General Protocol for the Specific Parameterization of Accurate Intramolecular Quantum Mechanically Derived Force-Fields
JOYCE3.0: A General Protocol for the Specific Parameterization of Accurate Intramolecular Quantum Mechanically Derived Force-Fields Open
While the intrinsically multi-scale nature of most advanced materials necessitates the use of cost-effective computational models based on classical physics, a reliable description of the structure and dynamics of their components often re…
View article: Extracting disorder parameters from optical spectra of non-fullerene acceptors
Extracting disorder parameters from optical spectra of non-fullerene acceptors Open
Excitonic disorder in NFA thin films is investigated through temperature-dependent optical spectroscopy, linking molecular design to disorder parameters.
View article: Anticooperative self-assembly of perylene diimide dyes in water unveiled by advanced molecular dynamics simulations
Anticooperative self-assembly of perylene diimide dyes in water unveiled by advanced molecular dynamics simulations Open
The anti-cooperative self-assembly of bulky substituted PDIs in water is studied via classical MD and enhanced sampling, revealing dimers as primary blocks and an etropically driven aggregation mechanism, modulated by solvation dynamics.
View article: Modelling the role of internal flexibility and inter-state couplings modulated by an explicit environment in the absorption spectrum of coelenteramide
Modelling the role of internal flexibility and inter-state couplings modulated by an explicit environment in the absorption spectrum of coelenteramide Open
Recently developed mixed quantum classical (MQC) approaches, combining MD with vibronic models, were employed to simulate the absorption spectroscopy in benzene solution of coelenteramide, the chromophore of different photoproteins.
View article: Thermoelectric transport in molecular crystals driven by gradients of thermal electronic disorder
Thermoelectric transport in molecular crystals driven by gradients of thermal electronic disorder Open
Thermoelectric materials convert a temperature gradient into a voltage. This phenomenon is relatively well understood for inorganic materials but much less so for organic semiconductors (OSs). These materials present a challenge because th…
View article: Exciton Transport in the Nonfullerene Acceptor O-IDTBR from Nonadiabatic Molecular Dynamics
Exciton Transport in the Nonfullerene Acceptor O-IDTBR from Nonadiabatic Molecular Dynamics Open
Theory, computation, and experiment have given strong evidence that charge carriers in organic molecular crystals form partially delocalized quantum objects that diffuse very efficiently via a mechanism termed transient delocalization. It …
View article: Thermoelectric transport in molecular crystals driven by gradients of thermal electronic disorder
Thermoelectric transport in molecular crystals driven by gradients of thermal electronic disorder Open
Thermoelectric materials convert a temperature gradient into a voltage. This phenomenon is relatively well understood for inorganic materials, but much less so for organic semiconductors (OSs). These materials present a challenge because t…
View article: Efficient near-infrared organic light-emitting diodes with emission from spin doublet excitons
Efficient near-infrared organic light-emitting diodes with emission from spin doublet excitons Open
The development of luminescent organic radicals has resulted in materials with excellent optical properties for near-infrared emission. Applications of light generation in this range span from bioimaging to surveillance. Although the unpai…
View article: Disorder-Induced Transition from Transient Quantum Delocalization to Charge Carrier Hopping Conduction in a Nonfullerene Acceptor Material
Disorder-Induced Transition from Transient Quantum Delocalization to Charge Carrier Hopping Conduction in a Nonfullerene Acceptor Material Open
Nonfullerene acceptors have caused a step change in organic optoelectronics research but little is known about the mechanism and factors limiting charge transport in these molecular materials. Here a joint computational-experimental invest…
View article: Publisher Correction: Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization
Publisher Correction: Exciton transport in molecular organic semiconductors boosted by transient quantum delocalization Open
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View article: Spin relaxation of electron and hole polarons in ambipolar conjugated polymers
Spin relaxation of electron and hole polarons in ambipolar conjugated polymers Open
The charge-transport properties of conjugated polymers have been studied extensively for opto-electronic device applications. Some polymer semiconductors not only support the ambipolar transport of electrons and holes, but do so with compa…
View article: Influence of symmetry breaking on the absorption spectrum of crystal violet: from isolated cations at 5 K to room temperature solutions
Influence of symmetry breaking on the absorption spectrum of crystal violet: from isolated cations at 5 K to room temperature solutions Open
Theoretical and experimental spectroscopy of crystal violet resolves the influence of temperature and symmetry breaking on absorption properties in different environments.
View article: Dissecting the nature and dynamics of electronic excitations in a solid-state aggregate of a representative non-fullerene acceptor
Dissecting the nature and dynamics of electronic excitations in a solid-state aggregate of a representative non-fullerene acceptor Open
Understanding electronic excitations and their dynamics in non-fullerene acceptors is crucial for enhancing opto-electronic properties. Using a Frenkel-exciton Hamiltonian and non-adiabatic dynamics, we reveal design strategies to achieve …
View article: On the Role of Charge Transfer Excitations in Non-Fullerene Acceptors for Organic Photovoltaics
On the Role of Charge Transfer Excitations in Non-Fullerene Acceptors for Organic Photovoltaics Open
Through the development of new non-fullerene electron acceptor (NFA) materials, such as Y6 and its molecular derivatives, the power conversion efficiencies of organic photovoltaics (OPVs) have now exceeded 19%. However, despite this rapid …
View article: Photoinduced energy and electron transfer at graphene quantum dot/azobenzene interfaces
Photoinduced energy and electron transfer at graphene quantum dot/azobenzene interfaces Open
The photophysical properties of azobenzene–graphene quantum dot interfaces show enhanced photoinduced hole and energy transfer rates for the trans isomer, making it the acvite specie compared to the cis isomer.
View article: Spin Relaxation of Electron and Hole Polarons in Ambipolar Conjugated Polymers. DataSet
Spin Relaxation of Electron and Hole Polarons in Ambipolar Conjugated Polymers. DataSet Open
Source Data Set for the publication entitled: "Spin Relaxation of Electron and Hole Polarons in Ambipolar Conjugated Polymers"
View article: Spin Relaxation of Electron and Hole Polarons in Ambipolar Conjugated Polymers. DataSet
Spin Relaxation of Electron and Hole Polarons in Ambipolar Conjugated Polymers. DataSet Open
Source Data Set for the publication entitled: "Spin Relaxation of Electron and Hole Polarons in Ambipolar Conjugated Polymers"
View article: On the Origin of Energetic Disorder in Mixed Halides Lead Perovskites
On the Origin of Energetic Disorder in Mixed Halides Lead Perovskites Open
Mixed halide perovskites are emerging as promising candidates for wide‐bandgap components in tandem solar cells and color‐tunable light‐emitting diodes. Yet, halide mixing poses a fundamental question of whether the inhomogeneous halide di…
View article: Efficient near-infrared organic light-emitting diodes with emission from spin doublet excitons
Efficient near-infrared organic light-emitting diodes with emission from spin doublet excitons Open
The development of luminescent organic radicals has resulted in materials with excellent optical properties for near-infrared (NIR) emission. Applications of light generation in this range span from bioimaging to surveillance. Whilst the u…
View article: Front Cover: Electronic and Charge Transport Properties in Bridged versus Unbridged Nanohoops: Role of the Nanohoop Size (Chem. Eur. J. 41/2023)
Front Cover: Electronic and Charge Transport Properties in Bridged versus Unbridged Nanohoops: Role of the Nanohoop Size (Chem. Eur. J. 41/2023) Open
The impact of the hoop size on the electronic and charge transport properties of [5]- and [4]-cyclo-N-butyl-2,7-carbazoles is reported. In these examples, a small nanohoop is beneficial for good organization of the molecules into thin film…
View article: Electronic and Charge Transport Properties in Bridged versus Unbridged Nanohoops: Role of the Nanohoop Size
Electronic and Charge Transport Properties in Bridged versus Unbridged Nanohoops: Role of the Nanohoop Size Open
In the field of π‐conjugated nanohoops, the size of the macrocycle has a strong impact on its structural characteristics, which in turn affect its electronic properties. In this work, we report the first experimental investigations linking…
View article: Transiently delocalized states enhance hole mobility in organic molecular semiconductors
Transiently delocalized states enhance hole mobility in organic molecular semiconductors Open
There is compelling evidence that charge carriers in organic semiconductors (OSs) self-localize in nano-scale space because of dynamic disorder. Yet, some OSs, in particular recently emerged high-mobility organic molecular crystals, featur…
View article: Transiently delocalized states enhance hole mobility in organic molecular semiconductors
Transiently delocalized states enhance hole mobility in organic molecular semiconductors Open
Dataset related to the figures of: Transiently delocalized states enhance hole mobility in organic molecular semiconductors
View article: From synthesis to device fabrication: elucidating the structural and electronic properties of C7-BTBT-C7
From synthesis to device fabrication: elucidating the structural and electronic properties of C7-BTBT-C7 Open
Synthesis, polymorph investigation, crystallographic study, and fabrication of OFETs in solution-processed thin films of C7-BTBT-C7 .
View article: Exciton Dissociation in a Model Organic Interface: Excitonic State-Based Surface Hopping versus Multiconfigurational Time-Dependent Hartree
Exciton Dissociation in a Model Organic Interface: Excitonic State-Based Surface Hopping versus Multiconfigurational Time-Dependent Hartree Open
Quantum dynamical simulations are essential for a molecular-level understanding of light-induced processes in optoelectronic materials, but they tend to be computationally demanding. We introduce an efficient mixed quantum-classical nonadi…