Lista de obras - Gloria Tabacchi - Dominio Público Uruguay

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

artículo científico publicado en 2010

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.

artículo científico publicado en 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

artículo científico publicado en 2008

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2004

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

artículo científico publicado en 2016

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

artículo científico publicado en 2019

Disentangling protein-silica interactions.

artículo científico publicado en 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.

artículo científico publicado en 2007

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

artículo científico publicado en 2012

First-principles study of aqueous hydroxide solutions.

artículo científico publicado en 2002

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.

artículo científico publicado en 2013

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

artículo científico publicado en 2011

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

artículo científico publicado en 2017

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

artículo científico publicado en 2009

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.

artículo científico publicado en 2017

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

artículo científico publicado en 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

artículo científico publicado en 2006

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

artículo científico publicado en 2016

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

artículo científico publicado en 2012

Structural deformation mechanisms of zeolites under pressure

artículo científico publicado en 2003

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

Structure of nanochannel entrances in stopcock-functionalized zeolite L composites

artículo científico publicado en 2015

Supramolecular Organization in Confined Nanospaces

artículo científico publicado en 2018

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

artículo científico publicado en 2013

TS-1 from first principles.

artículo científico publicado en 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

Lista de obras de Gloria Tabacchi

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

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

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

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

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

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

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

Confining a Protein-Containing Water Nanodroplet inside Silica Nanochannels

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)

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

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

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

Disentangling protein-silica interactions.

Does Negative Hyperconjugation Assist Enzymatic Dehydrogenations?

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

First principles studies on boron sites in zeolites.

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

First-principles study of aqueous hydroxide solutions.

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.

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

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

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

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

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

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.

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

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

On the compatibility criteria for protein encapsulation inside mesoporous materials

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

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

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

Precision molecular threading/dethreading

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

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

Structural deformation mechanisms of zeolites under pressure

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

Structure of nanochannel entrances in stopcock-functionalized zeolite L composites

Supramolecular Organization in Confined Nanospaces

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

TS-1 from first principles.

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

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

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