Publications de Riccardo Petraglia

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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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

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 ...

Riccardo Petraglia

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

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

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

Functional carbon nanosheets prepared from hexayne amphiphile monolayers at room temperature

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

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

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

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