Gloria Tabacchi

Dr. Gloria Tabacchi

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Research Focus & Metrics

Academic Career Length

31Years (1996-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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19 May 2020 in The Journal of Chemical Physics
Verified
Journal Article
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Thomas KühneThomas Kühne
Thomas Kühne
MIMarcella Iannuzzi
Marcella Iannuzzi
MBMauro Del Ben
Mauro Del Ben
VRVladimir Rybkin
Vladimir Rybkin
PSPatrick Seewald
Patrick Seewald
JHJürg Hutter
Jürg Hutter
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular, and biological systems. It is especially aimed at massively parallel and linear-scaling electronic structure methods and state-of-the-art ab initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post–Hartree–Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension.

26 June 2002 in Journal of the American Chemical Society
Verified
Journal Article
Closed access
BCBin Chen
Bin Chen
JPJung Mee Park
Jung Mee Park
IIIvaylo Ivanov
Ivaylo Ivanov
GTGloria Tabacchi
Gloria Tabacchi
MKMichael L. Klein
Michael L. Klein
MPMichele Parrinello
Michele Parrinello

26 April 2018 in Chemphyschem
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Journal Article
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GTGloria Tabacchi
Gloria Tabacchi
Empty spaces are abhorred by nature, which immediately rushes in to fill the void. Humans have learnt pretty well how to make ordered empty nanocontainers, and to get useful products out of them. When such an order is imparted to molecules, new properties may appear, often yielding advanced applications. This review illustrates how the organized void space inherently present in various materials: zeolites, clathrates, mesoporous silica/organosilica, and metal organic frameworks (MOF), for example, can be exploited to create confined, organized, and self‐assembled supramolecular structures of low dimensionality. Features of the confining matrices relevant to organization are presented with special focus on molecular‐level aspects. Selected examples of confined supramolecular assemblies – from small molecules to quantum dots or luminescent species – are aimed to show the complexity and potential of this approach. Natural confinement (minerals) and hyperconfinement (high pressure) provide further opportunities to understand and master the atomistic‐level interactions governing supramolecular organization under nanospace restrictions.

23 October 2012 in Physical Chemistry Chemical Physics
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CDChiara Deiana
Chiara Deiana
Marco MinellaMarco Minella
Marco Minella
GTGloria Tabacchi
Gloria Tabacchi
Valter MaurinoValter Maurino
Valter Maurino
EFEttore Fois
Ettore Fois
GMGianmario Martra
Gianmario Martra
Integrated studies of CO on truncated bipyramidal TiO2 anatase nanoparticles mainly exposing smooth (101) surfaces provide the missing link between TiO2 single crystals and commercial TiO2 nanopowders with complex morphology. The synergy among high resolution transmission electron microscopy, IR spectroscopy and modeling correlates adsorbed CO stretching frequency to anatase surface types, and reveals how disorder of the adsorbed CO layer affects CO/TiO2 IR bands. Comparison of the two TiO2 nanoparticle types highlights the role of low coordination Ti4+ sites selectively present on TiO2 P25 in the photocatalytic decomposition of H2O2, an important Reactive Oxygen Species (ROS) formed in photocatalytic processes.

16 July 2019 in Angewandte Chemie International Edition
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Journal Article
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GTGloria Tabacchi
Gloria Tabacchi
MFMarco Fabbiani
Marco Fabbiani
Lorenzo MinoLorenzo Mino
Lorenzo Mino
GMGianmario Martra
Gianmario Martra
EFEttore Fois
Ettore Fois

22 July 2002 in The Journal of Chemical Physics
Verified
Journal Article
Closed access
GTGloria Tabacchi
Gloria Tabacchi
CMChristopher J. Mundy
Christopher J. Mundy
JHJürg Hutter
Jürg Hutter
MPMichele Parrinello
Michele Parrinello
A computationally efficient molecular dynamics implementation of a polarizable force field parametrized from ab initio data is presented. Our formulation, based on a second-order expansion of the energy density, models the density response using Gaussian basis functions derived from density functional linear response theory. Polarization effects are described by the time evolution of the basis function coefficients propagated via an extended Lagrangian formalism. We have devised a general protocol for the parametrization of the force field. We will show that a single parametrization of the model can describe the polarization effects of LiI in the condensed phase.