Lista de obras - Anna Maria Ferrari - Dominio Público Uruguay

Ab Initio Calculation of the Ultraviolet-Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids

scientific article published on 03 June 2015

Ab initio modeling of TiO2 nanotubes

artículo científico publicado en 2009

Ab initio modeling of trititanate nanotubes

artículo científico publicado en 2011

Ab initio periodic study of the conformational behavior of glycine helical homopeptides.

artículo científico publicado en 2010

Acetylene polymerization on supported transition metal clusters

Adsorption of glycine on the anatase (101) surface: an ab initio study ⬇️

artículo científico publicado el 28 de julio de 2010

An ab initio periodic study of NiO supported at the Pd(100) surface. Part 1: The perfect epitaxial monolayer.

artículo científico publicado en 2006

An ab initio periodic study of NiO supported at the Pd(100) surface. Part 2: The nonstoichiometric Ni3O4 phase.

artículo científico publicado en 2006

Anatase(001) 3 ML Nanotubes, The First TiO2 Nanotube With Negative Strain Energies: A DFT Prediction

Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO2 and Ce2O3

artículo científico publicado en 2018

CO Adsorption on Anatase Nanocrystals: A Combined Experimental and Periodic DFT Study

CO adsorption on Rh, Pd and Ag atoms deposited on the MgO surface: a comparative ab initio study

Calibration of 57Fe Mössbauer constants by first principles

artículo científico publicado en 2016

Cationic and anionic vacancies on the NiO(100) surface: DFT+U and hybrid functional density functional theory calculations

artículo científico publicado en 2007

Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach.

artículo científico publicado en 2017

Combined experimental and theoretical investigation of the hemi-squaraine/TiO2 interface for dye sensitized solar cells

artículo científico publicado en 2013

Correction to “Surface Properties of ZnS Nanoparticles: A Combined DFT and Experimental Study”

scholarly article published in Journal of Physical Chemistry C

Effect of Post-Synthesis Treatments on the Properties of ZnS Nanoparticles: An Experimental and Computational Study

Electronic Structure and Reactivity of the FS(H)+Defect Center at the MgO (001) Surface

Electronic structure and magnetic moments of Co4 and Ni4 clusters supported on the MgO(001) surface

Electronic structure and morphology of MgO submonolayers at the Ag(001) surface: An ab initio model study

artículo científico publicado en 2005

Electronic structure ofNiO∕Ag(100)thin films fromDFT+Uand hybrid functional DFT approaches

scholarly article in Physical Review B, vol. 74 no. 16, October 2006

Epitaxial growth of TiO2 films with the rutile (110) structure on Ag(100)

artículo científico publicado en 2012

Experimental and theoretical study of a surface stabilized monolayer phase of nickel oxide on Pd(100)

artículo científico publicado en 2005

Identification of Defect Sites on MgO(100) Thin Films by Decoration with Pd Atoms and Studying CO Adsorption Properties

artículo científico publicado en 2001

Interstitial defects in diamond: A quantum mechanical simulation of their EPR constants and vibrational spectra

artículo científico publicado en 2020

Lepidocrocite-like structure of the TiO(2) monolayer grown on Ag(100)

scientific article published on 02 August 2010

Microscopic characterization of oxygen defects in diamond as model for N3 and OK1 defects. A comparison of calculated and experimental Electron Paramagnetic Resonance data

scientific article published on 16 September 2020

Nano-assembled Pd catalysts on MgO thin films

scholarly article by Stéphane Abbet et al published December 2001 in Thin Solid Films

Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties

artículo científico publicado en 2019

On the Models for the Investigation of Charged Defects in Solids: The Case of the VN- Defect in Diamond

scientific article published on 24 May 2019

On the Stability of Dititanate Nanotubes: A Density Functional Theory Study

article

One Step Toward a New Generation of C-MOS Compatible Oxide P-N Junctions: Structure of the LSMO/ZnO Interface Elucidated by an Experimental and Theoretical Synergic Work

artículo científico publicado en 2017

Oxide/Metal Interface Distance and Epitaxial Strain in theNiO/Ag(001)System

artículo científico publicado en 2003

Pd and Ag dimers and tetramers adsorbed at the MgO(001) surface: a density functional study

article

Primary amino-functionalized N-heterocyclic carbene ligands as support for Au(I)···Au(I) interactions: structural, electrochemical, spectroscopic and computational studies of the dinuclear [Au2(NH2(CH2)2imMe)2][NO3]2.

artículo científico publicado en 2012

Reactivity of the non stoichiometric Ni3O4 phase supported at the Pd(100) surface: interaction with Au and other transition metal atoms

artículo científico publicado en 2008

Selectivity of Surface Defects for the Activation of Supported Metal Atoms: Acetylene Cyclotrimerization on Pd1/MgO

Solvent effect on indocyanine dyes: A computational approach

Substitutional boron and nitrogen pairs in diamond. A quantum mechanical vibrational analysis

article

Substitutional nitrogen in diamond: A quantum mechanical investigation of the electronic and spectroscopic properties

article

The CRYSTAL code, 1976-2020 and beyond, a long story

artículo científico publicado en 2020

Theoretical characterization of charge-transfer reactions between N2 and O2 molecules and paramagnetic oxygen vacancies on the MgO surface

Vibrational spectroscopy of hydrogens in diamond: a quantum mechanical treatment

Water dissociation at MgO sub-monolayers on silver: a periodic model study

scientific article published on 07 March 2007

Water dissociation on MnO(1 × 1)/Ag(100).

artículo científico publicado en 2016

Work Function of Oxide Ultrathin Films on the Ag(100) Surface

artículo científico publicado en 2012

Lista de obras de Anna Maria Ferrari

Ab Initio Calculation of the Ultraviolet-Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids

Ab initio modeling of TiO2 nanotubes

Ab initio modeling of trititanate nanotubes

Ab initio periodic study of the conformational behavior of glycine helical homopeptides.

Acetylene polymerization on supported transition metal clusters

Adsorption of glycine on the anatase (101) surface: an ab initio study ⬇️

An ab initio periodic study of NiO supported at the Pd(100) surface. Part 1: The perfect epitaxial monolayer.

An ab initio periodic study of NiO supported at the Pd(100) surface. Part 2: The nonstoichiometric Ni3O4 phase.

Anatase(001) 3 ML Nanotubes, The First TiO2 Nanotube With Negative Strain Energies: A DFT Prediction

Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO2 and Ce2O3

CO Adsorption on Anatase Nanocrystals: A Combined Experimental and Periodic DFT Study

CO adsorption on Rh, Pd and Ag atoms deposited on the MgO surface: a comparative ab initio study

Calibration of 57Fe Mössbauer constants by first principles

Cationic and anionic vacancies on the NiO(100) surface: DFT+U and hybrid functional density functional theory calculations

Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach.

Combined experimental and theoretical investigation of the hemi-squaraine/TiO2 interface for dye sensitized solar cells

Correction to “Surface Properties of ZnS Nanoparticles: A Combined DFT and Experimental Study”

Effect of Post-Synthesis Treatments on the Properties of ZnS Nanoparticles: An Experimental and Computational Study

Electronic Structure and Reactivity of the FS(H)+Defect Center at the MgO (001) Surface

Electronic structure and magnetic moments of Co4 and Ni4 clusters supported on the MgO(001) surface

Electronic structure and morphology of MgO submonolayers at the Ag(001) surface: An ab initio model study

Electronic structure ofNiO∕Ag(100)thin films fromDFT+Uand hybrid functional DFT approaches

Epitaxial growth of TiO2 films with the rutile (110) structure on Ag(100)

Experimental and theoretical study of a surface stabilized monolayer phase of nickel oxide on Pd(100)

Identification of Defect Sites on MgO(100) Thin Films by Decoration with Pd Atoms and Studying CO Adsorption Properties

Interstitial defects in diamond: A quantum mechanical simulation of their EPR constants and vibrational spectra

Lepidocrocite-like structure of the TiO(2) monolayer grown on Ag(100)

Microscopic characterization of oxygen defects in diamond as model for N3 and OK1 defects. A comparison of calculated and experimental Electron Paramagnetic Resonance data

Nano-assembled Pd catalysts on MgO thin films

Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties

On the Models for the Investigation of Charged Defects in Solids: The Case of the VN- Defect in Diamond

On the Stability of Dititanate Nanotubes: A Density Functional Theory Study

One Step Toward a New Generation of C-MOS Compatible Oxide P-N Junctions: Structure of the LSMO/ZnO Interface Elucidated by an Experimental and Theoretical Synergic Work

Oxide/Metal Interface Distance and Epitaxial Strain in theNiO/Ag(001)System

Pd and Ag dimers and tetramers adsorbed at the MgO(001) surface: a density functional study

Primary amino-functionalized N-heterocyclic carbene ligands as support for Au(I)···Au(I) interactions: structural, electrochemical, spectroscopic and computational studies of the dinuclear [Au2(NH2(CH2)2imMe)2][NO3]2.

Reactivity of the non stoichiometric Ni3O4 phase supported at the Pd(100) surface: interaction with Au and other transition metal atoms

Selectivity of Surface Defects for the Activation of Supported Metal Atoms: Acetylene Cyclotrimerization on Pd1/MgO

Solvent effect on indocyanine dyes: A computational approach

Substitutional boron and nitrogen pairs in diamond. A quantum mechanical vibrational analysis

Substitutional nitrogen in diamond: A quantum mechanical investigation of the electronic and spectroscopic properties

The CRYSTAL code, 1976-2020 and beyond, a long story

Theoretical characterization of charge-transfer reactions between N2 and O2 molecules and paramagnetic oxygen vacancies on the MgO surface

Vibrational spectroscopy of hydrogens in diamond: a quantum mechanical treatment

Water dissociation at MgO sub-monolayers on silver: a periodic model study

Water dissociation on MnO(1 × 1)/Ag(100).

Work Function of Oxide Ultrathin Films on the Ag(100) Surface