List of works - Alfonso Pedone

A Computational Tool for the Prediction of Crystalline Phases Obtained from Controlled Crystallization of Glasses

scientific article published on 01 November 2005

A Modular Implementation for the Simulation of 1D and 2D Solid-State NMR Spectra of Quadrupolar Nuclei in the Virtual Multifrequency Spectrometer-Draw Graphical Interface.

scientific article published on 12 April 2017

A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses

scientific article published on 01 June 2006

A closer look into the ubiquitin corona on gold nanoparticles by computational studies

A computational multiscale strategy to the study of amorphous materials

Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study.

scientific article published on 3 December 2009

Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations.

scientific article published on 19 August 2011

Accurate First-Principle Prediction of (29)Si and (17)O NMR Parameters in SiO2 Polymorphs: The Cases of Zeolites Sigma-2 and Ferrierite

scientific article published on December 2008

An ab initio parameterized interatomic force field for hydroxyapatite

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

scientific article published on 27 August 2018

Assessment of Exchange-Correlation Functionals in Reproducing the Structure and Optical Gap of Organic-Protected Gold Nanoclusters

Calcium environment in silicate and aluminosilicate glasses probed by 43Ca MQMAS NMR experiments and MD-GIPAW calculations

scientific article published on 13 April 2015

Competitive Binding of Proteins to Gold Nanoparticles Disclosed by Molecular Dynamics Simulations

Computational Insight into the Effect of CaO/MgO Substitution on the Structural Properties of Phospho-Silicate Bioactive Glasses

Computational Insight into the Interaction of Cytochrome C with Wet and PVP-Coated Ag Surfaces

scientific article published on 29 September 2017

Computational Modeling of Silicate Glasses: A Quantitative Structure-Property Relationship Perspective

Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study

scientific article published in December 2014

Computational interpretation of 23 Na MQMAS NMR spectra: A comprehensive investigation of the Na environment in silicate glasses

Computational simulations of solid state NMR spectra: a new era in structure determination of oxide glasses

scholarly article in RSC Advances, vol. 3 no. 27, 2013

Correction to "Evidence of Catalase Mimetic Activity in Ce3+/Ce4+ Doped Bioactive Glasses".

scientific article

Crystallization Kinetics of Bioactive Glasses in the ZnO−Na2O−CaO−SiO2System

scientific article published on 04 August 2007

DFT and TD-DFT Assessment of the Structural and Optoelectronic Properties of an Organic–Ag14 Nanocluster

scientific article published on 03 October 2014

DFT modeling of 45S5 and 77S soda-lime phospho-silicate glass surfaces: clues on different bioactivity mechanism

scientific article published on 30 April 2013

Density of multicomponent silica-based potential bioglasses: Quantitative structure-property relationships (QSPR) analysis

Disclosing the Interaction of Gold Nanoparticles with Aβ(1-40) Monomers through Replica Exchange Molecular Dynamics Simulations

scientific article published on 22 December 2020

Elastic and dynamical properties of alkali-silicate glasses from computer simulations techniques

Elucidation of the Structural Role of Fluorine in Potentially Bioactive Glasses by Experimental and Computational Investigation

scientific article published on 11 September 2008

Environmental effects in computational spectroscopy: accuracy and interpretation.

scientific article published on June 2010

Evidence of Catalase Mimetic Activity in Ce3+/Ce4+ Doped Bioactive Glasses

scientific article published on 03 March 2015

Extension of the AMBER force field to cyclic α,α dialkylated peptides

scientific article published on 10 October 2012

Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterization

scientific article published on 11 August 2010

FFSiOH: a New Force Field for Silica Polymorphs and Their Hydroxylated Surfaces Based on Periodic B3LYP Calculations

First-principles simulations of the 27Al and 17O solid-state NMR spectra of the CaAl2Si3O10 glass

Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach

scientific article published on 02 December 2010

Fluorine environment in bioactive glasses: ab initio molecular dynamics simulations

scientific article published on 15 February 2011

Influence of Silver Doping on the Photoluminescence of Protected AgnAu25–n Nanoclusters: A Time-Dependent Density Functional Theory Investigation

Insight into Elastic Properties of Binary Alkali Silicate Glasses; Prediction and Interpretation through Atomistic Simulation Techniques

article published in 2007

Interplay of stereo-electronic, environmental, and dynamical effects in determining the EPR parameters of aromatic spin-probes: INDCO as a test case

scientific article published on 24 February 2010

Local versus Average Structure in LaSrAl3O7: A NMR and DFT Investigation

Medium-range order in phospho-silicate bioactive glasses: Insights from MAS-NMR spectra, chemical durability experiments and molecular dynamics simulations

Molecular Dynamics Investigation of Halide-Containing Phospho-Silicate Bioactive Glasses.

scientific article published on 2 March 2018

Molecular Dynamics Studies of Stress−Strain Behavior of Silica Glass under a Tensile Load

Molecular dynamics simulations of sodium silicate glasses: Optimization and limits of the computational procedure

Multinuclear NMR of CaSiO(3) glass: simulation from first-principles

scientific article published on 12 April 2010

New Insights into the Atomic Structure of 45S5 Bioglass by Means of Solid-State NMR Spectroscopy and Accurate First-Principles Simulations

New insights into the bioactivity of SiO2–CaO and SiO2–CaO–P2O5 sol–gel glasses by molecular dynamics simulations

On the ability of periodic dispersion-corrected DFT calculations to predict molecular crystal polymorphism in para-diiodobenzene

On the opto-electronic properties of phosphine and thiolate-protected undecagold nanoclusters.

scientific article published in September 2014

On the structure of Ce-containing silicophosphate glasses: a core-shell molecular dynamics investigation

scientific article published on 08 September 2014

Oxalyl dihydrazide polymorphism: a periodic dispersion-corrected DFT and MP2 investigation

article

Probing silicon and aluminium chemical environments in silicate and aluminosilicate glasses by solid state NMR spectroscopy and accurate first-principles calculations

scholarly article

Properties of zinc releasing surfaces for clinical applications.

scientific article

Quantitative Structure−Property Relationships of Potentially Bioactive Fluoro Phospho-silicate Glasses

scientific article published on 01 July 2009

Role of Magnesium in Soda-Lime Glasses: Insight into Structural, Transport, and Mechanical Properties through Computer Simulations

scholarly article by Alfonso Pedone et al published 28 June 2008 in Journal of Physical Chemistry C

Role of Solvent on Charge Transfer in 7-Aminocoumarin Dyes: New Hints from TD-CAM-B3LYP and State Specific PCM Calculations.

scientific article published on 15 August 2013

SERS active Ag-SiO nanoparticles obtained by laser ablation of silver in colloidal silica

scientific article published on 06 September 2018

SERS, XPS and DFT Study of Xanthine Adsorbed on Citrate-Stabilized Gold Nanoparticles

scientific article published on 15 June 2019

Structural origins of the Mixed Alkali Effect in Alkali Aluminosilicate Glasses: Molecular Dynamics Study and its Assessment

scientific article published on 19 February 2020

Structure Model and Toxicity of the Product of Biodissolution of Chrysotile Asbestos in the Lungs

scientific article published on 10 September 2019

Study of the Structural Role of Gallium and Aluminum in 45S5 Bioactive Glasses by Molecular Dynamics Simulations

scientific article published on 04 April 2013

The electronic structure of the lutein triplet state in plant light-harvesting complex II.

scientific article published on 6 August 2012

The structure of fluoride-containing bioactive glasses: new insights from first-principles calculations and solid state NMR spectroscopy

Theoretical multilevel approach for studying the photophysical properties of organic dyes in solution

scientific article published on 7 July 2010

Towards a quantitative rationalization of multicomponent glass properties by means of molecular dynamics simulations

Two-Dimensional Electronic Spectroscopy Reveals Dynamics and Mechanisms of Solvent-Driven Inertial Relaxation in Polar BODIPY Dyes.

scientific article published on 15 February 2018

Unambiguous Description of the Oxygen Environment in Multicomponent Aluminosilicate Glasses from 17O Solid State NMR Computational Spectroscopy

Understanding the photophysical properties of coumarin-based Pluronic-silica (PluS) nanoparticles by means of time-resolved emission spectroscopy and accurate TDDFT/stochastic calculations

scientific article

Unraveling solvent effects on the electronic absorption spectra of TRITC fluorophore in solution: a theoretical TD-DFT/PCM study

scientific article published on 27 January 2010

Unraveling the polymorphism of [(p-cymene)Ru(κN-INA)Cl₂] through dispersion-corrected DFT and NMR GIPAW calculations

scientific article published on 14 July 2014

List of works by Alfonso Pedone

A Computational Tool for the Prediction of Crystalline Phases Obtained from Controlled Crystallization of Glasses

A Modular Implementation for the Simulation of 1D and 2D Solid-State NMR Spectra of Quadrupolar Nuclei in the Virtual Multifrequency Spectrometer-Draw Graphical Interface.

A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses

A closer look into the ubiquitin corona on gold nanoparticles by computational studies

A computational multiscale strategy to the study of amorphous materials

Absorption and emission UV-Vis spectra of the TRITC fluorophore molecule in solution: a quantum mechanical study.

Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations.

Accurate First-Principle Prediction of (29)Si and (17)O NMR Parameters in SiO2 Polymorphs: The Cases of Zeolites Sigma-2 and Ferrierite

An ab initio parameterized interatomic force field for hydroxyapatite

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

Assessment of Exchange-Correlation Functionals in Reproducing the Structure and Optical Gap of Organic-Protected Gold Nanoclusters

Calcium environment in silicate and aluminosilicate glasses probed by 43Ca MQMAS NMR experiments and MD-GIPAW calculations

Competitive Binding of Proteins to Gold Nanoparticles Disclosed by Molecular Dynamics Simulations

Computational Insight into the Effect of CaO/MgO Substitution on the Structural Properties of Phospho-Silicate Bioactive Glasses

Computational Insight into the Interaction of Cytochrome C with Wet and PVP-Coated Ag Surfaces

Computational Modeling of Silicate Glasses: A Quantitative Structure-Property Relationship Perspective

Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study

Computational interpretation of 23 Na MQMAS NMR spectra: A comprehensive investigation of the Na environment in silicate glasses

Computational simulations of solid state NMR spectra: a new era in structure determination of oxide glasses

Correction to "Evidence of Catalase Mimetic Activity in Ce3+/Ce4+ Doped Bioactive Glasses".

Crystallization Kinetics of Bioactive Glasses in the ZnO−Na2O−CaO−SiO2System

DFT and TD-DFT Assessment of the Structural and Optoelectronic Properties of an Organic–Ag14 Nanocluster

DFT modeling of 45S5 and 77S soda-lime phospho-silicate glass surfaces: clues on different bioactivity mechanism

Density of multicomponent silica-based potential bioglasses: Quantitative structure-property relationships (QSPR) analysis

Disclosing the Interaction of Gold Nanoparticles with Aβ(1-40) Monomers through Replica Exchange Molecular Dynamics Simulations

Elastic and dynamical properties of alkali-silicate glasses from computer simulations techniques

Elucidation of the Structural Role of Fluorine in Potentially Bioactive Glasses by Experimental and Computational Investigation

Environmental effects in computational spectroscopy: accuracy and interpretation.

Evidence of Catalase Mimetic Activity in Ce3+/Ce4+ Doped Bioactive Glasses

Extension of the AMBER force field to cyclic α,α dialkylated peptides

Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterization

FFSiOH: a New Force Field for Silica Polymorphs and Their Hydroxylated Surfaces Based on Periodic B3LYP Calculations

First-principles simulations of the 27Al and 17O solid-state NMR spectra of the CaAl2Si3O10 glass

Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach

Fluorine environment in bioactive glasses: ab initio molecular dynamics simulations

Influence of Silver Doping on the Photoluminescence of Protected AgnAu25–n Nanoclusters: A Time-Dependent Density Functional Theory Investigation

Insight into Elastic Properties of Binary Alkali Silicate Glasses; Prediction and Interpretation through Atomistic Simulation Techniques

Interplay of stereo-electronic, environmental, and dynamical effects in determining the EPR parameters of aromatic spin-probes: INDCO as a test case

Local versus Average Structure in LaSrAl3O7: A NMR and DFT Investigation

Medium-range order in phospho-silicate bioactive glasses: Insights from MAS-NMR spectra, chemical durability experiments and molecular dynamics simulations

Molecular Dynamics Investigation of Halide-Containing Phospho-Silicate Bioactive Glasses.

Molecular Dynamics Studies of Stress−Strain Behavior of Silica Glass under a Tensile Load

Molecular dynamics simulations of sodium silicate glasses: Optimization and limits of the computational procedure

Multinuclear NMR of CaSiO(3) glass: simulation from first-principles

New Insights into the Atomic Structure of 45S5 Bioglass by Means of Solid-State NMR Spectroscopy and Accurate First-Principles Simulations

New insights into the bioactivity of SiO2–CaO and SiO2–CaO–P2O5 sol–gel glasses by molecular dynamics simulations

On the ability of periodic dispersion-corrected DFT calculations to predict molecular crystal polymorphism in para-diiodobenzene

On the opto-electronic properties of phosphine and thiolate-protected undecagold nanoclusters.

On the structure of Ce-containing silicophosphate glasses: a core-shell molecular dynamics investigation

Oxalyl dihydrazide polymorphism: a periodic dispersion-corrected DFT and MP2 investigation

Probing silicon and aluminium chemical environments in silicate and aluminosilicate glasses by solid state NMR spectroscopy and accurate first-principles calculations

Properties of zinc releasing surfaces for clinical applications.

Quantitative Structure−Property Relationships of Potentially Bioactive Fluoro Phospho-silicate Glasses

Role of Magnesium in Soda-Lime Glasses: Insight into Structural, Transport, and Mechanical Properties through Computer Simulations

Role of Solvent on Charge Transfer in 7-Aminocoumarin Dyes: New Hints from TD-CAM-B3LYP and State Specific PCM Calculations.

SERS active Ag-SiO nanoparticles obtained by laser ablation of silver in colloidal silica

SERS, XPS and DFT Study of Xanthine Adsorbed on Citrate-Stabilized Gold Nanoparticles

Structural origins of the Mixed Alkali Effect in Alkali Aluminosilicate Glasses: Molecular Dynamics Study and its Assessment

Structure Model and Toxicity of the Product of Biodissolution of Chrysotile Asbestos in the Lungs

Study of the Structural Role of Gallium and Aluminum in 45S5 Bioactive Glasses by Molecular Dynamics Simulations

The electronic structure of the lutein triplet state in plant light-harvesting complex II.

The structure of fluoride-containing bioactive glasses: new insights from first-principles calculations and solid state NMR spectroscopy

Theoretical multilevel approach for studying the photophysical properties of organic dyes in solution

Towards a quantitative rationalization of multicomponent glass properties by means of molecular dynamics simulations

Two-Dimensional Electronic Spectroscopy Reveals Dynamics and Mechanisms of Solvent-Driven Inertial Relaxation in Polar BODIPY Dyes.

Unambiguous Description of the Oxygen Environment in Multicomponent Aluminosilicate Glasses from 17O Solid State NMR Computational Spectroscopy

Understanding the photophysical properties of coumarin-based Pluronic-silica (PluS) nanoparticles by means of time-resolved emission spectroscopy and accurate TDDFT/stochastic calculations

Unraveling solvent effects on the electronic absorption spectra of TRITC fluorophore in solution: a theoretical TD-DFT/PCM study

Unraveling the polymorphism of [(p-cymene)Ru(κN-INA)Cl₂] through dispersion-corrected DFT and NMR GIPAW calculations

Void size distribution in MD-modelled silica glass structures