Antonio Prlj

Cette personne n’est plus à l’EPFL

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Publications associées (20)

A Rising Star: Truxene as a Promising Hole Transport Material

Anne-Clémence Corminboeuf, Antonio Prlj, Kun-Han Lin

Truxene and its derivatives have been extensively employed for various applications and are considered as promising dopant-free hole transport materials (HTMs) in perovskite solar cells (PSCs). Yet, a systematic exploration of their performance for this sp ...

American Chemical Society2017

Charge Transport in Organic Nanofibrils: Lessons from Modelling

Anne-Clémence Corminboeuf, Antonio Prlj, Ganna Gryn'ova, Adrien Georges Nicolai, Pauline Jeanne Ollitrault

H-aggregates featuring tight π-stacks of the conjugated heterocyclic cores represent ideal morphologies for 1D organic semiconductors. Such nanofibrils have larger electronic couplings between the adjacent cores compared to the herringbone crystal or amorp ...

Royal Society of Chemistry2017

How does Tetraphenylethylene Relax from its Excited States?

Anne-Clémence Corminboeuf, Antonio Prlj

Tetraphenylethylene is a prototypical example of a molecule displaying aggregation-induced emission. Despite many studies on the optical properties of TPE and its derivatives, the origin of the non-emissive behavior in the gas phase or in dilute solutions ...

Royal Society of Chemistry2016

Rationalizing Fluorescence Quenching in meso-BODIPY Dyes

Anne-Clémence Corminboeuf, Alberto Fabrizio, Antonio Prlj

meso-Substituted boron-dipyrromethene (BODIPY) dyes are a puzzling class of molecules, which feature contrasting emissive behaviors. The full mechanistic picture for these distinctive properties is still missing. Using static and dynamic excited state comp ...

Royal Soc Chemistry2016

Investigation of the water exchange mechanism of the Plutonyl(VI) and Uranyl(VI) ions with quantum chemical methods

François Rotzinger, Antonio Prlj

The water exchange reactions of PuO2(OH2)(5) and UO2(OH2)(5) were investigated with density functional theory (DFT) and wave function theory (WFT). Geometries and vibrational frequencies were calculated with DFT and CPCM hydration. The electron ...

Taylor & Francis2015

Qualitatively Incorrect Features in the TDDFT Spectrum of Thiophene-Based Compounds

Anne-Clémence Corminboeuf, Basile Curchod, Alberto Fabrizio, Antonio Prlj, Leonard Floryan

Ab initio molecular electronic structure computations of thiophene-based compounds constitute an active field of research prompted by the growing interest in low-cost materials for organic electronic devices. In particular, the modeling of electronically e ...

2015

Excited State Dynamics of Thiophene and Bithiophene: New Insights into Theoretically Challenging Systems

Anne-Clémence Corminboeuf, Basile Curchod, Antonio Prlj

The computational elucidation and proper description of the ultrafast deactivation mechanisms of simple organic electronic units, such as thiophene and its oligomers, is as challenging as it is contentious. A comprehensive excited state dynamics analysis o ...

Royal Society of Chemistry2015

Intramolecular symmetry-adapted perturbation theory with a single-determinant wavefunction

Anne-Clémence Corminboeuf, Antonio Prlj, Jérôme Florian Gonthier, Ewa Maria Pastorczak

We introduce an intramolecular energy decomposition scheme for analyzing non-covalent interactions within molecules in the spirit of symmetry-adapted perturbation theory (SAPT). The proposed intra-SAPT approach is based upon the Chemical Hamiltonian of May ...

American Institute of Physics2015

Timescales of N-H bond dissociation in pyrrole: a nonadiabatic dynamics study

Antonio Prlj, Momir Malis

The excitation wavelength dependent photodynamics of pyrrole are investigated by nonadiabatic trajectory-surface-hopping dynamics simulations based on time dependent density functional theory (TDDFT) and the algebraic diagrammatic construction method to th ...

Royal Soc Chemistry2015

Adjusting the Local Arrangement of π‑Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer

Anne-Clémence Corminboeuf, Antonio Prlj, Jérôme Florian Gonthier, Eric Albert Georges Bremond, Hongguang Liu

We show that substituting quaterthiophene cores with strong H-bond aggregators, such as urea groups, provides an efficient way to adjust the mutual in-plane displacements of the semiconducting units and promote charge transfer. Our 2-D structure-property m ...

Amer Chemical Soc2014

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Adjusting the Local Arrangement of π‑Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer

Anne-Clémence Corminboeuf, Antonio Prlj, Jérôme Florian Gonthier, Eric Albert Georges Bremond, Hongguang Liu

Amer Chemical Soc2014