List of works - Mathias Rapacioli

A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding. ⬇️

scientific article published in June 2014

An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters

scientific article published on 11 January 2016

Atomic hydrogen interactions with gas-phase coronene cations: hydrogenation versus fragmentation

scientific article published on 01 September 2018

Automatic Differentiation of the Energy within Self-consistent Tight-Binding Methods.

scientific article published on 14 August 2013

Benchmarking Density Functional Based Tight-Binding for Silver and Gold Materials: From Small Clusters to Bulk

scientific article published on 13 October 2016

Cationic Methylene-Pyrene Isomers and Isomerization Pathways: Finite Temperature Theoretical Studies.

scientific article published on 11 December 2015

Density-functional tight-binding: basic concepts and applications to molecules and clusters

scientific article published on 18 February 2020

Electron Diffraction of Pyrene Nanoclusters Embedded in Superfluid Helium Droplets

scientific article published on 16 January 2020

Evidencing the relationship between isomer spectra and melting: the 20- and 55-atom silver and gold cluster cases

scientific article published on 20 September 2019

Extensions of DFTB to investigate molecular complexes and clusters

Melting of the Au20 Gold Cluster: Does Charge Matter?

scientific article published on 14 April 2018

Molecular dynamics simulations on [FePAH]+π-complexes of astrophysical interest: anharmonic infrared spectroscopy

article

PDRs4All: A JWST Early Release Science Program on Radiative Feedback from Massive Stars

scientific article published on 01 June 2022

Phase changes of the water hexamer and octamer in the gas phase and adsorbed on polycyclic aromatic hydrocarbons

scientific article published on 01 July 2015

Size Effect in the Ionization Energy of PAH Clusters.

scientific article published on 25 July 2017

Structural Characterization of Sulfur-Containing Water Clusters Using a Density-Functional Based Tight-Binding Approach

scientific article published on 3 November 2016

Structures and Energetics of Neutral and Cationic Pyrene Clusters

scientific article published on 29 October 2019

Theoretical investigation of the electronic relaxation in highly excited chrysene and tetracene: The effect of armchair vs zigzag edge

scientific article published on 01 February 2020

Theoretical investigation of the solid-liquid phase transition in protonated water clusters

scientific article published on 2 October 2017

Vibrational spectroscopy and molecular dynamics of water monomers and dimers adsorbed on polycyclic aromatic hydrocarbons