Publications by Riccardo Petraglia

Crystallization and Organic Field-Effect Transistor Performance of a Hydrogen-Bonded Quaterthiophene

Philippe Bugnon, Rosario Scopelliti, Stéphane Suarez, Anne-Clémence Corminboeuf, Holger Frauenrath, Jan Gebers, Riccardo Petraglia, Piotr De Silva, Bilal Özen

Crystalline thin films of pi-conjugated molecules are relevant as the active layers in organic electronic devices. Therefore, materials with enhanced control over the supramolecular arrangement, crystallinity, and thin-film morphology are desirable. Herein ...

2020

Balancing Density Functional Theory Interaction Energies in Charged Dimers Precursors to Organic Semiconductors

Anne-Clémence Corminboeuf, Alberto Fabrizio, Riccardo Petraglia

The pursuit of an increasingly accurate description of intermolecular interactions within the framework of Kohn-Sham density functional theory (KS-DFT) has motivated the construction of numerous benchmark databases over the past two decades. By far, the la ...

AMER CHEMICAL SOC2020

i-PI 2.0: A universal force engine for advanced molecular simulations

Anne-Clémence Corminboeuf, Riccardo Petraglia, Sébastien Pierre Bienvenue, Michele Ceriotti, Bingqing Cheng, David Mark Wilkins, Przemyslaw Juda, Benjamin Aaron Helfrecht, Venkat Kapil, Mariana Rossi Carvalho, Robert Horst Meissner, Alice Cuzzocrea, Gareth Aneurin Tribello, Wei Fang

Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem explici ...

ELSEVIER SCIENCE BV2019

Analyzing Fluxional Molecules Using DORI

Laurent Alexis Clément Vannay, Riccardo Petraglia, Michele Ceriotti, Giuseppe Sforazzini, Benjamin André René Meyer

2018

Beyond Static Structures: Putting Forth REMD as a Tool to Solve Problems in Computational Organic Chemistry

Anne-Clémence Corminboeuf, Matthew Wodrich, Riccardo Petraglia, Michele Ceriotti, Adrien Georges Nicolai

Computational studies of organic systems are frequently limited to static pictures that closely align with textbook style presentations of reaction mechanisms and isomerization processes. Of course, in reality chemical systems are dynamic entities where a ...

Wiley-Blackwell2016

Photochromic Torsional Switch (PTS): a Light-Driven Actuator for the Dynamic Tuning of π-Conjugation Extension

Anne-Clémence Corminboeuf, Emilie Baudat, Pascal Miéville, Riccardo Petraglia, Luca Cervini, Giuseppe Sforazzini, Adrien Georges Nicolai, Adam Antoni Sobczuk

Here we present a molecular architecture that can reversibly change the geometric conformation of its π-system backbone via irradiation with two different wavelengths. The proposed ‘molecular actuator’ consists of a photoswitchable azobenzene orthogonally ...

2016

Development of Accurate and Efficient Electronic Structure Approaches for the Description of Organic Systems

Riccardo Petraglia

The overarching objective of this thesis is extending and adapting the set of computational tools available for describing molecular precursors of organic semiconductors. The research presented within develops adhering to three principle goals: (1) provide ...

EPFL2016

Exploiting Dispersion-driven Aggregators as a Route to New One-dimensional Organic Nanowires

Anne-Clémence Corminboeuf, Riccardo Petraglia, Hongguang Liu, Adrien Georges Nicolai

The efficiency of charge carrier mobility in organic semiconductors is heavily dependent upon the long-range organization (i.e., morphology) and the local relative arrangement of the transporting molecules. Here, we exploit London dispersion forces as a de ...

Amer Chemical Soc2015

A fast charge-dependent atom-pairwise dispersion correction for DFTB3

Anne-Clémence Corminboeuf, Riccardo Petraglia

Organic electronic materials remarkably illustrate the importance of the "weak" dispersion interactions that are neglected in the most cost-efficient electronic structure approaches. This work introduces a fast atom-pairwise dispersion correction, dDMC tha ...

Wiley-Blackwell2015

Functional carbon nanosheets prepared from hexayne amphiphile monolayers at room temperature

Guillaume Pasche, Yannik Fontana, Anne-Clémence Corminboeuf, Anna Fontcuberta i Morral, Holger Frauenrath, Emad Oveisi, Stephen Schrettl, Javier Reguera Gomez, Riccardo Petraglia

Carbon nanostructures that feature two-dimensional extended nanosheets are important components for technological applications such as high-performance composites, lithium-ion storage, photovoltaics and nanoelectronics. Chemical functionalization would ren ...

Nature Publishing Group2014

A Caveat on SCC-DFTB and Non-covalent Interactions Involving Sulfur Atoms

Anne-Clémence Corminboeuf, Riccardo Petraglia

Accurate modeling of non-covalent interactions involving sulfur today is ubiquitous, particularly with regards to the role played by sulfur-containing heterocycles in the field of organic electronics. The density functional tight binding (DFTB) method offe ...

Amer Chemical Soc2013