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Lista de obras de Mathias Rapacioli

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

artículo científico publicado en 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

artículo científico publicado en 2016

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

artículo científico publicado en 2018

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

artículo científico publicado en 2013

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

artículo científico publicado en 2016

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

artículo científico publicado en 2015

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

artículo científico publicado en 2020

Electron Diffraction of Pyrene Nanoclusters Embedded in Superfluid Helium Droplets

artículo científico publicado en 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?

artículo científico publicado en 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

artículo científico publicado en 2022

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

artículo científico publicado en 2015

Size Effect in the Ionization Energy of PAH Clusters.

artículo científico publicado en 2017

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

artículo científico publicado en 2016

Structures and Energetics of Neutral and Cationic Pyrene Clusters

artículo científico publicado en 2019

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

artículo científico publicado en 2020

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

artículo científico publicado en 2017

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

article

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