Mathias Rapacioli

Probing the role of polycyclic aromatic hydrocarbons in the photoelectric heating within photodissociation regions

Electronic and optoelectronic materials and devices inspired by nature

Van der Waals density functional from multipole dispersion interactions

Recent advances and applications of machine learning in solid-state materials science

LINE DERIVED INFRARED EXTINCTION TOWARD THE GALACTIC CENTER

A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Advances in Copper Complexes as Anticancer Agents

Electron momentum spectroscopy of metal carbonyls: a reinvestigation of the role of nuclear dynamics

SHINING, A Survey of Far-infrared Lines in Nearby Galaxies. II. Line-deficit Models, AGN Impact, [C II]–SFR Scaling Relations, and Mass–Metallicity Relation in (U)LIRGs

Density‐functional tight binding—an approximate density‐functional theory method

Fast Conduction of Organic Cations in Metal Sulfate Frameworks

The global dust SED: Tracing the nature and evolution of dust with DustEM

Spectroscopy of polycyclic aromatic hydrocarbons and very small grains in photodissociation regions

Analysis of the emission of very small dust particles from Spitzer spectro-imagery data using blind signal separation methods

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

Quantifying charge transfer energies at donor–acceptor interfaces in small-molecule solar cells with constrained DFTB and spectroscopic methods

Molecular Dynamics Simulations of Anharmonic Infrared Spectra of [SiPAH]⁺π-Complexes

Car-Parrinello treatment for an approximate density-functional theory method

Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: Application to polycyclic aromatic hydrocarbon clusters

Modeling Charge Resonance in Cationic Molecular Clusters: Combining DFT-Tight Binding with Configuration Interaction