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List of works by Gloria Tabacchi

"Hot" surface activation of molecular complexes: insight from modeling studies

scientific article

A density-functional approach to polarizable models: A Kim-Gordon response density interaction potential for molecular simulations

scientific article published on 01 August 2005

An integrated experimental and theoretical investigation on Cu(hfa)2. TMEDA: structure, bonding and reactivity.

scientific article published on 28 May 2009

An iron(II) diamine diketonate molecular complex: Synthesis, characterization and application in the CVD of Fe2O3 thin films

Bathochromic effects in electronic excitation spectra of hydrated Ti zeolites: a theoretical characterization

scientific article published on 01 March 2008

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

scientific article published on 19 May 2020

CVD precursors for transition metal oxide nanostructures: molecular properties, surface behavior and temperature effects

Classical polarizable force fields parametrized from ab initio calculations

Close-Packed Dye Molecules in Zeolite Channels Self-Assemble into Supramolecular Nanoladders

Computational Modeling of Open Framework Silicates: Probing Straight Bond Angles in Ferrierite Reveals Intriguing Links Between Mineralogy, Nanomaterial Science and Technological Applications

scholarly article published 21 February 2019

Computer modeling of apparently straight bond angles: The intriguing case of all-silica ferrierite

scientific article published in November 2019

Confining a Protein-Containing Water Nanodroplet inside Silica Nanochannels

scientific article published on 18 June 2019

Cover Picture: Irreversible Conversion of a Water-Ethanol Solution into an Organized Two-Dimensional Network of Alternating Supramolecular Units in a Hydrophobic Zeolite under Pressure (Angew. Chem. Int. Ed. 8/2017)

scholarly article by Rossella Arletti et al published 16 January 2017 in Angewandte Chemie International Edition

Dehydration dynamics of bikitaite: Part II. Ab initio molecular dynamics study

scientific article published in January 2004

Dethreading of a Photoactive Azobenzene-Containing Molecular Axle from a Crown Ether Ring: A Computational Investigation

scientific article

Differential Penetration of Ethanol and Water in Si-Chabazite: High Pressure Dehydration of Azeotrope Solution

scientific article published on 27 March 2019

Disentangling protein-silica interactions.

scientific article published in March 2012

Does Negative Hyperconjugation Assist Enzymatic Dehydrogenations?

Electronic spectra of Ti(IV) in zeolites: an ab initio approach

scientific article published on 01 July 2005

First principles studies on boron sites in zeolites.

scientific article published on 18 October 2007

First-principles simulation of the absorption bands of fluorenone in zeolite L.

scientific article published on 13 November 2012

First-principles study of aqueous hydroxide solutions.

scientific article

High-silica mordenite as scaffold for phenylacetylene polymerization: In situ high pressure investigation

Host-guest interactions and orientation of dyes in the one-dimensional channels of zeolite L.

scientific article published on 8 July 2013

How does Cu(II) convert into Cu(I)? An unexpected ring-mediated single-electron reduction

scientific article

Innovative M(Hfa)2●TMEDA (M=Cu, Co) Precursors for the CVD of Copper-Cobalt Oxides: an Integrated Theoretical and Experimental Approach

scholarly article published 2009

Intermolecular electronic excitation transfer in a confined space: a first-principles study

scientific article published on 01 September 2005

Irreversible Conversion of a Water-Ethanol Solution into an Organized Two-Dimensional Network of Alternating Supramolecular Units in a Hydrophobic Zeolite under Pressure

scientific article

Irreversible Conversion of a Water-Ethanol Solution into an Organized Two-Dimensional Network of Alternating Supramolecular Units in a Hydrophobic Zeolite under Pressure

L-lactate dehydrogenation in flavocytochrome b2: a first principles molecular dynamics study

scientific article

Modeling The First Activation Stages of the Fe(hfa)2TMEDA CVD Precursor on a Heated Growth Surface

Molecular Engineering of MnII Diamine Diketonate Precursors for the Vapor Deposition of Manganese Oxide Nanostructures.

scientific article published on 22 November 2017

On the Simple Complexity of Carbon Monoxide on Oxide Surfaces: Facet-Specific Donation and Backdonation Effects Revealed on TiO2 Anatase Nanoparticles.

scientific article published on 23 April 2016

On the collective properties of water molecules in one-dimensional zeolitic channels

On the compatibility criteria for protein encapsulation inside mesoporous materials

scientific article published on 01 June 2010

On the role of Ti(IV) as a Lewis acid in the chemistry of titanium zeolites: Formation, structure, reactivity, and aging of Ti-peroxo oxidizing intermediates. A first principles study

scientific article published in November 2006

One-dimensional self-assembly of perylene-diimide dyes by unidirectional transit of zeolite channel openings

scientific article

Opening the Pandora's jar of molecule-to-material conversion in chemical vapor deposition: Insights from theory

Precision molecular threading/dethreading

scientific article published on 12 May 2020

Quantum vs Thermal Effects in Formic Acid Adsorption on (101) TiO2 Anatase Surfaces

Sensing Nitrogen Mustard Gas Simulant at the ppb Scale via Selective Dual-Site Activation at Au/Mn3O4 Interfaces

scientific article published on 21 June 2019

Shape-controlled TiO2 nanoparticles and TiO2 P25 interacting with CO and H2O2 molecular probes: a synergic approach for surface structure recognition and physico-chemical understanding

scientific article published on 20 November 2012

Structural deformation mechanisms of zeolites under pressure

scientific article published in October 2003

Structure and Host–Guest Interactions of Perylene–Diimide Dyes in Zeolite L Nanochannels

Structure of nanochannel entrances in stopcock-functionalized zeolite L composites

scientific article

Supramolecular Organization in Confined Nanospaces

scientific article published on 24 March 2018

Surface features of TiO2 nanoparticles: combination modes of adsorbed CO probe the stepping of (101) facets

scientific article published on 01 August 2013

TS-1 from first principles.

scientific article published on December 2009

The Case of Formic Acid on Anatase TiO2 (101): Where is the Acid Proton?

scientific article published on 07 August 2019

The Different Organization of Water in Zeolite L and Its MOF Mimic

The “template” effect of the extra-framework content on zeolite compression: The case of yugawaralite

scholarly article in American Mineralogist, vol. 90 no. 1, January 2005

Titelbild: Irreversible Conversion of a Water-Ethanol Solution into an Organized Two-Dimensional Network of Alternating Supramolecular Units in a Hydrophobic Zeolite under Pressure (Angew. Chem. 8/2017)

Understanding the Vibrational and Electronic Features of Ti(IV) Sites in Mesoporous Silicas by Integrated Ab Initio and Spectroscopic Investigations

Vapor–liquid phase equilibria of water modelled by a Kim–Gordon potential

β-Fe2O3nanomaterials from an iron(ii) diketonate-diamine complex: a study from molecular precursor to growth process

article

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