Publications by Antonio Prlj | EPFL Graph Search

Related publications (20)

Direct Observation of Aggregation-Induced Emission Mechanism

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

The mechanism of aggregation-induced emission, which overcomes the common aggregation-caused quenching problem in organic optoelectronics, is revealed by monitoring the real time structural evolution and dynamics of electronic excited state with frequency ...

Wiley-VCH Verlag GmbH2020

Multiarm and Substituent Effects on Charge Transport of Organic Hole Transport Materials

Mohammad Khaja Nazeeruddin, Kevin Sivula, Liang Yao, Antonio Prlj, Kun-Han Lin, Nikita Drigo, Han-Hee Cho

We explore several potential dopant-free triphenylamine-based hole transport materials for perovskite solar cells by combining two design strategies: (1) incorporation of multiple arms for mobility enhancement and (2) including Lewis bases that assist in d ...

2019

Quantifying Electronic Phenomena in Organic Chromophores

Antonio Prlj

Challenging ground and excited state problems in the chemistry of common organic chromophores are investigated with state-of-the-art quantum chemical methods. We present a comprehensive excited state molecular dynamics analysis of (a) fundamental building ...

EPFL2017

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

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

Getting the Right Twist: Influence of Donor-Acceptor Dihedral Angle on Exciton Kinetics and Singlet-Triplet Gap in Deep Blue Thermally Activated Delayed Fluorescence Emitter

Mohammad Khaja Nazeeruddin, Anne-Clémence Corminboeuf, Antonio Prlj, Kun-Han Lin, Nikita Drigo

Here, a novel deep blue emitter SBABz4 for use in organic light-emitting diodes (OLED) is investigated. The molecular design of the emitter enables thermally activated delayed fluorescence (TADF), which we examine by temperature-dependent time-resolved ele ...

AMER CHEMICAL SOC2019

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

Mechanisms of fluorescence quenching in prototypical aggregation-induced emission systems: excited state dynamics with TD-DFTB

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

A recent implementation of time-dependent tight-binding density functional theory is employed in excited state molecular dynamics for the investigation of the fluorescence quenching mechanism in 3 prototypical aggregation-induced emission systems. An asses ...

ROYAL SOC CHEMISTRY2019

Photochemistry of 1- and 2-Naphthols and their Water Clusters: The Role of 1ππ*(La) Mediated Hydrogen Transfer to Carbon Atoms

Anne-Clémence Corminboeuf, Antonio Prlj

The computational analysis of isomer- and conformer- dependent photochemistry of 1- and 2-naphthols and their microsolvated water clusters is motivated by their very different excited state reactivity. We present evidence that 1- and 2-naphthol follow dist ...

Wiley-V C H Verlag Gmbh2017

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, Hongguang Liu, Eric Albert Georges Bremond

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

Infrared Spectroscopy as a Probe of Electronic Energy Transfer

Thomas Rizzo, Antonio Prlj, Aleksandra Zabuga, Valeriu Scutelnic

We have combined electronic and vibrational spec- troscopy in a cryogenic ion trap to produce highly resolved, conformer-selective spectra for the ground and excited states of a peptide containing two chromophores. These spectra permit us to determine the ...

2018

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

Antonio Prlj

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

Fluorescence Quenching in BODIPY Dyes: the Role of Intramolecular Interactions and Charge Transfer

Anne-Clémence Corminboeuf, Antonio Prlj, Laurent Alexis Clément Vannay

The fluorescence properties of the BODIPY dye and its two meso-substituted derivatives, tert-butyl- and phenyl-BODIPY, are rationalized. The non emissive behavior of the latter two are attributed to the energetically accessible low-lying conical intersecti ...

Wiley-Blackwell2017

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

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

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

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

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

Semiclassical Approach to Photophysics Beyond Kasha’s Rule and Vibronic Spectroscopy Beyond the Condon Approximation. The Case of Azulene

Jacques-Edouard Moser, Jiri Vanicek, Antonio Prlj, Tomas Zimmermann, Tomislav Begusic, George Cameron Fish, Seonghoon Choi, Marius Wehrle, Julien Roulet, Zhan Tong Zhang

Azulene is a prototypical molecule with ananomalousfluorescence from the second excited electronic state,thus violating Kasha’s rule, and with an emission spectrum thatcannot be understood within the Condon approximation. To betterunderstand the photophysi ...

2020

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

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

How does alkyl chain length modify the properties of triphenylamine-based hole transport materials?

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

Royal Society of Chemistry2018