Lista de obras - Riccardo Spezia - Dominio Público Uruguay

1,2-Dimethoxyethane Degradation Thermodynamics in Li-O2 Redox Environments

artículo científico publicado en 2016

A RRKM study and a DFT assessment on gas-phase fragmentation of formamide-M(2+) (M = Ca, Sr)

artículo científico publicado en 2014

A dynamic model to explain hydration behaviour along the lanthanide series

scientific article published on 01 April 2008

An ab initio molecular dynamics study on the hydrolysis of the Po(IV) aquaion in water.

artículo científico publicado en 2010

An interdisciplinary approach to investigate the impact of cobalt in a human keratinocyte cell line.

artículo científico publicado en 2006

Building a polarizable pair interaction potential for lanthanoids(III) in liquid water: a molecular dynamics study of structure and dynamics of the whole series.

artículo científico publicado en 2009

Characterization of Protonated Model Disaccharides from Tandem Mass Spectrometry and Chemical Dynamics Simulations.

artículo científico publicado en 2017

Charge localization in multiply charged clusters and their electrical properties: Some insights into electrospray droplets

artículo científico publicado en 2012

Chemical dynamics simulations of CID of peptide ions: comparisons between TIK(H+)2 and TLK(H+)2 fragmentation dynamics, and with thermal simulations.

artículo científico publicado en 2018

Co2+ binding cysteine and selenocysteine: a DFT study

artículo científico publicado en 2006

Collision induced dissociation of doubly-charged ions: Coulomb explosion vs. neutral loss in [Ca(urea)]2+ gas phase unimolecular reactivity via chemical dynamics simulations

artículo científico publicado en 2012

Collisional dynamics simulations revealing fragmentation properties of Zn(ii)-bound poly-peptide

artículo científico publicado en 2020

Conformational fluctuations and electronic properties in myoglobin.

artículo científico publicado en 2004

Correction to “Uranyl–Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications”

article

Developing polarizable potential for molecular dynamics of Cm(III)-carbonate complexes in liquid water

artículo científico publicado en 2014

Dynamical Friction Effects on the Photoisomerization of a Model Protonated Schiff Base in Solution ⬇️

artículo científico publicado el 8 de octubre de 2010

Echinenone vibrational properties: From solvents to the orange carotenoid protein.

artículo científico publicado en 2015

Electronic structure and bonding of lanthanoid(iii) carbonates

Elucidating collision induced dissociation products and reaction mechanisms of protonated uracil by coupling chemical dynamics simulations with tandem mass spectrometry experiments

artículo científico publicado en 2015

Environmental effects on vibrational properties of carotenoids: experiments and calculations on peridinin

artículo científico publicado en 2011

Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions

artículo científico publicado en 2017

Exploring reactivity and product formation in N(4S) collisions with pristine and defected graphene with direct dynamics simulations

artículo científico publicado en 2020

Fermi resonance as a tool for probing peridinin environment

article

Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics

artículo científico publicado en 2017

Fragmentation Spectra Prediction and DNA Adducts Structural Determination

scientific article published on 06 November 2019

Gas Phase Synthesis of Protonated Glycine by Chemical Dynamics Simulations.

artículo científico publicado en 2017

Gas phase vibrational spectroscopy of the protonated water pentamer: the role of isomers and nuclear quantum effects

artículo científico publicado en 2016

Graph theory for automatic structural recognition in molecular dynamics simulations

scientific article published on 01 November 2018

How Does CeIII Nitrate Dissolve in a Protic Ionic Liquid? A Combined Molecular Dynamics and EXAFS Study.

artículo científico publicado en 2017

Hydration Properties and Ionic Radii of Actinide(III) Ions in Aqueous Solution

scientific article published on 27 August 2013

Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation Study

article

Hydration properties of Cm(iii) and Th(iv) combining coordination free energy profiles with electronic structure analysis

scientific article published on 18 February 2014

Hydration properties of lanthanoid(III) carbonate complexes in liquid water determined by polarizable molecular dynamics simulations

artículo científico publicado en 2014

Infrared-Assisted Synthesis of Prebiotic Glycine

scientific article published on 14 February 2020

K-edge XANES investigation of octakis(DMSO)lanthanoid(III) complexes in DMSO solution and solid iodides

artículo científico publicado en 2013

Lutetium(iii) aqua ion: On the dynamical structure of the heaviest lanthanoid hydration complex

artículo científico publicado en 2016

Mn2+-, Fe2+-, Co2+-, Ni2+-, Cu2+-, and Zn2+-binding chalcogen-chalcogen bridges: a compared MP2 and B3LYP study.

artículo científico publicado en 2009

Molecular dynamics simulations of the Ag+ or Na+ cation with an excess electron in bulk water

scientific article published on 01 March 2004

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulation

scientific article published on 01 October 2019

On the development of polarizable and Lennard-Jones force fields to study hydration structure and dynamics of actinide(III) ions based on effective ionic radii

artículo científico publicado en 2017

On the gas phase fragmentation of protonated uracil: a statistical perspective

artículo científico publicado en 2016

Pair interaction potentials with explicit polarization for molecular dynamics simulations of La(3+) in bulk water

artículo científico publicado en 2007

Polarizable interaction potential for molecular dynamics simulations of actinoids(III) in liquid water

scientific article published on 01 July 2011

Post-Transition State Dynamics in Gas Phase Reactivity: Importance of Bifurcations and Rotational Activation

scientific article published on 10 February 2016

Protonated urea collision-induced dissociation. Comparison of experiments and chemical dynamics simulations.

artículo científico publicado en 2009

Reactivity of lanthanoid mono-cations with ammonia: A combined inductively coupled plasma mass spectrometry and computational investigation

Response to "Comment on 'On the development of polarizable and Lennard-Jones force fields to study hydration structure and dynamics of actinide(III) ions based on effective ionic radii'" [J. Chem. Phys. 150, 097101 (2019)]

scientific article published on 01 March 2019

Revised Ionic Radii of Lanthanoid(III) Ions in Aqueous Solution

artículo científico publicado en 2011

Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces

artículo científico publicado en 2019

Solvation of Co(III)-cysteinato complexes in water: a DFT-based molecular dynamics study.

artículo científico publicado en 2008

Solvent Structure around Lanthanoid(III) Ions in Liquid DMSO As Revealed by Polarizable Molecular Dynamics Simulations.

artículo científico publicado en 2015

Stability and instability of the isoelectronic UO2(2+) and PaO2+ actinyl oxo-cations in aqueous solution from density functional theory based molecular dynamics

artículo científico publicado en 2011

Stalking Higher Energy Conformers on the Potential Energy Surface of Charged Species

artículo científico publicado en 2015

Structural, energetic, and electronic properties of La(III)-dimethyl sulfoxide clusters.

artículo científico publicado en 2014

Structure and stability of charged clusters

artículo científico publicado en 2012

Structure, Stability, and Electronic Properties of Dimethyl Sulfoxide and Dimethyl Formammide Clusters Containing Th(4.).

artículo científico publicado en 2016

Structures and fragmentations of cobalt(II)-cysteine complexes in the gas phase

artículo científico publicado en 2007

The formation of urea in space. I. Ion-molecule, neutral-neutral, and radical gas-phase reactions

artículo científico publicado en 2018

The unique photophysical properties of the Peridinin-Chlorophyll-α-Protein.

artículo científico publicado en 2014

Theoretical methods for vibrational spectroscopy and collision induced dissociation in the gas phase.

artículo científico

Threshold for shattering fragmentation in collision-induced dissociation of the doubly protonated tripeptide TIK(H+)2

scientific article published on 01 August 2018

UO22+ Uptake by Proteins: Understanding the Binding Features of the Super Uranyl Binding Protein and Design of a Protein with Higher Affinity

artículo científico publicado en 2014

Unimolecular Fragmentation Properties of Thermometer Ions from Chemical Dynamics Simulations

artículo científico publicado en 2020

Unimolecular Fragmentation of Deprotonated Diproline [Pro2-H]- Studied by Chemical Dynamics Simulations and IRMPD Spectroscopy.

artículo científico publicado en 2018

Unimolecular fragmentation induced by low-energy collision: statistically or dynamically driven?

scientific article published on 05 November 2014

Unravelling the hydration structure of ThX4 (X = Br, Cl) water solutions by molecular dynamics simulations and X-ray absorption spectroscopy

artículo científico publicado en 2012

Uranyl–Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications

article

Varying the charge of small cations in liquid water: structural, transport, and thermodynamical properties

artículo científico publicado en 2012

XAS examination of glutathione-cobalt complexes in solution

scientific article published on 01 November 2014

l-Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations

scientific article published on 18 April 2019

Lista de obras de Riccardo Spezia

1,2-Dimethoxyethane Degradation Thermodynamics in Li-O2 Redox Environments

A RRKM study and a DFT assessment on gas-phase fragmentation of formamide-M(2+) (M = Ca, Sr)

A dynamic model to explain hydration behaviour along the lanthanide series

An ab initio molecular dynamics study on the hydrolysis of the Po(IV) aquaion in water.

An interdisciplinary approach to investigate the impact of cobalt in a human keratinocyte cell line.

Building a polarizable pair interaction potential for lanthanoids(III) in liquid water: a molecular dynamics study of structure and dynamics of the whole series.

Characterization of Protonated Model Disaccharides from Tandem Mass Spectrometry and Chemical Dynamics Simulations.

Charge localization in multiply charged clusters and their electrical properties: Some insights into electrospray droplets

Chemical dynamics simulations of CID of peptide ions: comparisons between TIK(H+)2 and TLK(H+)2 fragmentation dynamics, and with thermal simulations.

Co2+ binding cysteine and selenocysteine: a DFT study

Collision induced dissociation of doubly-charged ions: Coulomb explosion vs. neutral loss in [Ca(urea)]2+ gas phase unimolecular reactivity via chemical dynamics simulations

Collisional dynamics simulations revealing fragmentation properties of Zn(ii)-bound poly-peptide

Conformational fluctuations and electronic properties in myoglobin.

Correction to “Uranyl–Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications”

Developing polarizable potential for molecular dynamics of Cm(III)-carbonate complexes in liquid water

Dynamical Friction Effects on the Photoisomerization of a Model Protonated Schiff Base in Solution ⬇️

Echinenone vibrational properties: From solvents to the orange carotenoid protein.

Electronic structure and bonding of lanthanoid(iii) carbonates

Elucidating collision induced dissociation products and reaction mechanisms of protonated uracil by coupling chemical dynamics simulations with tandem mass spectrometry experiments

Environmental effects on vibrational properties of carotenoids: experiments and calculations on peridinin

Excited state characterization of carbonyl containing carotenoids: a comparison between single and multireference descriptions

Exploring reactivity and product formation in N(4S) collisions with pristine and defected graphene with direct dynamics simulations

Fermi resonance as a tool for probing peridinin environment

Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics

Fragmentation Spectra Prediction and DNA Adducts Structural Determination

Gas Phase Synthesis of Protonated Glycine by Chemical Dynamics Simulations.

Gas phase vibrational spectroscopy of the protonated water pentamer: the role of isomers and nuclear quantum effects

Graph theory for automatic structural recognition in molecular dynamics simulations

How Does CeIII Nitrate Dissolve in a Protic Ionic Liquid? A Combined Molecular Dynamics and EXAFS Study.

Hydration Properties and Ionic Radii of Actinide(III) Ions in Aqueous Solution

Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation Study

Hydration properties of Cm(iii) and Th(iv) combining coordination free energy profiles with electronic structure analysis

Hydration properties of lanthanoid(III) carbonate complexes in liquid water determined by polarizable molecular dynamics simulations

Infrared-Assisted Synthesis of Prebiotic Glycine

K-edge XANES investigation of octakis(DMSO)lanthanoid(III) complexes in DMSO solution and solid iodides

Lutetium(iii) aqua ion: On the dynamical structure of the heaviest lanthanoid hydration complex

Mn2+-, Fe2+-, Co2+-, Ni2+-, Cu2+-, and Zn2+-binding chalcogen-chalcogen bridges: a compared MP2 and B3LYP study.

Molecular dynamics simulations of the Ag+ or Na+ cation with an excess electron in bulk water

On the Use of Quantum Thermal Bath in Unimolecular Fragmentation Simulation

On the development of polarizable and Lennard-Jones force fields to study hydration structure and dynamics of actinide(III) ions based on effective ionic radii

On the gas phase fragmentation of protonated uracil: a statistical perspective

Pair interaction potentials with explicit polarization for molecular dynamics simulations of La(3+) in bulk water

Polarizable interaction potential for molecular dynamics simulations of actinoids(III) in liquid water

Post-Transition State Dynamics in Gas Phase Reactivity: Importance of Bifurcations and Rotational Activation

Protonated urea collision-induced dissociation. Comparison of experiments and chemical dynamics simulations.

Reactivity of lanthanoid mono-cations with ammonia: A combined inductively coupled plasma mass spectrometry and computational investigation

Response to "Comment on 'On the development of polarizable and Lennard-Jones force fields to study hydration structure and dynamics of actinide(III) ions based on effective ionic radii'" [J. Chem. Phys. 150, 097101 (2019)]

Revised Ionic Radii of Lanthanoid(III) Ions in Aqueous Solution

Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces

Solvation of Co(III)-cysteinato complexes in water: a DFT-based molecular dynamics study.

Solvent Structure around Lanthanoid(III) Ions in Liquid DMSO As Revealed by Polarizable Molecular Dynamics Simulations.

Stability and instability of the isoelectronic UO2(2+) and PaO2+ actinyl oxo-cations in aqueous solution from density functional theory based molecular dynamics

Stalking Higher Energy Conformers on the Potential Energy Surface of Charged Species

Structural, energetic, and electronic properties of La(III)-dimethyl sulfoxide clusters.

Structure and stability of charged clusters

Structure, Stability, and Electronic Properties of Dimethyl Sulfoxide and Dimethyl Formammide Clusters Containing Th(4.).

Structures and fragmentations of cobalt(II)-cysteine complexes in the gas phase

The formation of urea in space. I. Ion-molecule, neutral-neutral, and radical gas-phase reactions

The unique photophysical properties of the Peridinin-Chlorophyll-α-Protein.

Theoretical methods for vibrational spectroscopy and collision induced dissociation in the gas phase.

Threshold for shattering fragmentation in collision-induced dissociation of the doubly protonated tripeptide TIK(H+)2

UO22+ Uptake by Proteins: Understanding the Binding Features of the Super Uranyl Binding Protein and Design of a Protein with Higher Affinity

Unimolecular Fragmentation Properties of Thermometer Ions from Chemical Dynamics Simulations

Unimolecular Fragmentation of Deprotonated Diproline [Pro2-H]- Studied by Chemical Dynamics Simulations and IRMPD Spectroscopy.

Unimolecular fragmentation induced by low-energy collision: statistically or dynamically driven?

Unravelling the hydration structure of ThX4 (X = Br, Cl) water solutions by molecular dynamics simulations and X-ray absorption spectroscopy

Uranyl–Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications

Varying the charge of small cations in liquid water: structural, transport, and thermodynamical properties

XAS examination of glutathione-cobalt complexes in solution

l-Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations