List of works - Paola D'Angelo

A coupled molecular dynamics and XANES data analysis investigation of aqueous cadmium(II).

scientific article

Activation of C-H bonds by a nonheme iron(IV)-oxo complex: mechanistic evidence through a coupled EDXAS/UV-Vis multivariate analysis

scientific article published on 23 December 2020

An X-ray diffraction and X-ray absorption spectroscopy joint study of neuroglobin

scientific article

Analysis of the detailed configuration of hydrated lanthanoid(III) ions in aqueous solution and crystalline salts by using K- and L(3)-edge XANES spectroscopy.

scientific article published in January 2010

Carbon monoxide binding to the heme group at the dimeric interface modulates structure and copper accessibility in the Cu,Zn superoxide dismutase from Haemophilus ducreyi: in silico and in vitro evidences

scientific article published on 11 June 2012

Combining EXAFS spectroscopy and molecular dynamics simulations to understand the structural and dynamic properties of an imidazolium iodide ionic liquid

scientific article published on 10 December 2014

Computational Evidence for a Variable First Shell Coordination of the Cadmium(II) Ion in Aqueous Solution

article

Coupled X-ray Absorption/UV-vis Monitoring of Fast Oxidation Reactions Involving a Nonheme Iron-Oxo Complex

scientific article published on 30 January 2019

Cuprizone neurotoxicity, copper deficiency and neurodegeneration.

scientific article published on 26 May 2010

Detection of Second Hydration Shells in Ionic Solutions by XANES: Computed Spectra for Ni2+in Water Based on Molecular Dynamics

scientific article published on 01 February 2006

Development and validation of an integrated computational approach for the study of ionic species in solution by means of effective two-body potentials. The case of Zn2+, Ni2+, and Co2+ in aqueous solutions.

scientific article published in March 2002

Development of Lennard-Jones and Buckingham Potentials for Lanthanoid Ions in Water

scientific article published on 11 May 2017

Direct Mechanistic Evidence for a Nonheme Complex Reaction through a Multivariate XAS Analysis

scientific article published on 29 June 2020

Direct structural and mechanistic insights into fast bimolecular chemical reactions in solution through a coupled XAS/UV-Vis multivariate statistical analysis

scientific article published on 07 December 2020

Distal-proximal crosstalk in the heme binding pocket of the NO sensor DNR.

scientific article published on 10 July 2014

Double-electron excitation channels at the BrKedge of HBr andBr2

scientific article published on 01 March 1993

Dynamic Investigation of Protein Metal Active Sites: Interplay of XANES and Molecular Dynamics Simulations

scientific article published on 01 October 2010

EXAFS and molecular dynamics studies of ionic solutions

article

Effect of the Zn2+and Hg2+Ions on the Structure of Liquid Water

scientific article published on 19 April 2011

Effects of the pathological Q212P mutation on human prion protein non-octarepeat copper-binding site

scientific article published on 27 July 2012

Elusive Coordination of the Ag+ Ion in Aqueous Solution: Evidence for a Linear Structure

scientific article published on 24 November 2020

Evidence for sevenfold coordination in the first solvation shell of Hg(II) aqua ion.

scientific article published on 6 April 2007

Experimental evidence for a variable first coordination shell of the cadmium(II) ion in aqueous, dimethyl sulfoxide, and N,N'-dimethylpropyleneurea solution

scientific article

Fe-heme structure in Cu, Zn superoxide dismutase from Haemophilus ducreyi by X-ray absorption spectroscopy.

scientific article published on 25 March 2010

Following a Chemical Reaction on the Millisecond Time Scale by Simultaneous X-ray and UV/Vis Spectroscopy.

scientific article published on 12 June 2017

Hidden Hydration Structure of Halide Ions: an Insight into the Importance of Lone Pairs

scientific article published on 9 December 2015

High-energy X-ray absorption spectroscopy: a new tool for structural investigations of lanthanoids and third-row transition elements

scientific article

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

scientific article published on 20 March 2017

Hydrated and Solvated Tin(II) Ions in Solution and the Solid State, and a Coordination Chemistry Overview of the d10 s2 Metal Ions

scientific article

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

scientific article published on 27 August 2013

Hydration of lanthanoid(III) ions in aqueous solution and crystalline hydrates studied by EXAFS spectroscopy and crystallography: the myth of the "gadolinium break".

scientific article

Hydration properties of the bromide aqua ion: the interplay of first principle and classical molecular dynamics, and X-ray absorption spectroscopy.

scientific article published in May 2010

Hydrogen and Higher Shell Contributions in Zn2+, Ni2+, and Co2+Aqueous Solutions: An X-ray Absorption Fine Structure and Molecular Dynamics Study

scientific article published on 01 March 2002

Influence of Counterions on the Hydration Structure of Lanthanide Ions in Dilute Aqueous Solutions

scientific article published on 26 February 2018

Integrated experimental and theoretical approach for the structural characterization of Hg2+ aqueous solutions

scientific article published on 01 February 2008

Ion hydration under pressure

scientific article published on 17 October 2003

K- andL-edge XAFS determination of the local structure of aqueous Nd(III) and Eu(III)

scientific article published on 01 March 2001

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

scientific article

Lithiation Mechanism in High-Entropy Oxides as Anode Materials for Li-Ion Batteries: An Operando XAS Study

scientific article published on 30 October 2020

Local order and long range correlations in imidazolium halide ionic liquids: a combined molecular dynamics and XAS study

scientific article published on 05 June 2015

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

scientific article published on 01 May 2016

On the Solvation of the Zn2+Ion in Methanol: A Combined Quantum Mechanics, Molecular Dynamics, and EXAFS Approach

scientific article published on 29 July 2011

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

scientific article

Polarized X-ray absorption near-edge structure spectroscopy of neuroglobin and myoglobin single crystals.

scientific article

Quantitative analysis of XANES spectra of disordered systems based on molecular dynamics

article

Quantitative analysis of deconvolved X-ray absorption near-edge structure spectra: a tool to push the limits of the X-ray absorption spectroscopy technique

scientific article

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

scientific article published on 15 April 2011

Role of Single-Walled Carbon Nanotubes on Ester Hydrolysis and Topography of Electrospun Bovine Serum Albumin/Poly(vinyl alcohol) Membranes

scientific article published on 14 July 2014

Solvation Structure of Zn2+ and Cu2+ Ions in Acetonitrile: A Combined EXAFS and XANES Study

scientific article published on 04 March 2015

Structural Flexibility and Role of Vicinal 2-Thienyl Rings in 2,3-Dicyano-5,6-di(2-thienyl)-1,4-pyrazine, [(CN)2Th2Pyz], Its Palladium(II) Complex [(CN)2Th2Pyz(PdCl2)2], and the Related Pentametallic Pyrazinoporphyrazines [(PdCl2)4Th8TPyzPzM] (M = Mg

scientific article published on 31 October 2011

Structural Investigation of Lanthanoid Coordination: a Combined XANES and Molecular Dynamics Study

article

Structural Properties and Aggregation Behavior of 1-Hexyl-3-methylimidazolium Iodide in Aqueous Solutions

scientific article

Structural and dynamical properties of the Hg2+ aqua ion: a molecular dynamics study

scientific article published on 27 March 2008

Structural characterization of zinc(II) chloride in aqueous solution and in the protic ionic liquid ethyl ammonium nitrate by x-ray absorption spectroscopy

scientific article published on 01 October 2011

Structural properties of geminal dicationic ionic liquid/water mixtures: a theoretical and experimental insight.

scientific article

Structural study of the N,N'-dimethylpropyleneurea solvated lanthanoid(III) ions in solution and solid state with an analysis of the ionic radii of lanthanoid(III) ions

scientific article

Structure of Water in Zn2+ Aqueous Solutions from Ambient Conditions up to the Gigapascal Pressure Range: A XANES and Molecular Dynamics Study.

scientific article published on 30 October 2017

The Solution Structure of [Cu(aq)]2+and Its Implications for Rack-Induced Bonding in Blue Copper Protein Active Sites

The interpretation of diffraction patterns of two prototypical protic ionic liquids: a challenging task for classical molecular dynamics simulations.

scientific article published on 18 October 2012

The non-octarepeat copper binding site of the prion protein is a key regulator of prion conversion.

scientific article published on 20 October 2015

The solution structure of [Cu(aq)]2+ and its implications for rack-induced bonding in blue copper protein active sites.

scientific article

Unraveling halide hydration: A high dilution approach

scientific article published on 01 July 2014

Unraveling the Hydration Properties of the Ba2+ Aqua Ion: the Interplay of Quantum Mechanics, Molecular Dynamics, and EXAFS Spectroscopy

scientific article published on 18 October 2019

Unraveling the Sc(3+) Hydration Geometry: The Strange Case of the Far-Coordinated Water Molecule.

scientific article published on 14 June 2016

Unraveling the solvation geometries of the lanthanum(III) bistriflimide salt in ionic liquid/acetonitrile mixtures

scientific article published on 11 September 2020

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

scientific article published on 23 May 2012

Unusual heme binding properties of the dissimilative nitrate respiration regulator, a bacterial nitric oxide sensor.

scientific article published on 27 April 2012

Using a Combined Theoretical and Experimental Approach to Understand the Structure and Dynamics of Imidazolium-Based Ionic Liquids/Water Mixtures. 2. EXAFS Spectroscopy

scientific article published on 03 October 2013

Using a combined theoretical and experimental approach to understand the structure and dynamics of imidazolium-based ionic liquids/water mixtures. 1. MD simulations

scientific article published on 27 September 2013

X-Ray absorption spectroscopy investigation of 1-alkyl-3-methylimidazolium bromide salts

scientific article published on 01 August 2011

X-ray Absorption Fine Structure Spectroscopic Studies of Octakis(DMSO)lanthanoid(III) Complexes in Solution and in the Solid Iodides

scientific article published on 24 August 2007

X-ray absorption investigation of a unique protein domain able to bind both copper(I) and copper(II) at adjacent sites of the N-terminus of Haemophilus ducreyi Cu,Zn superoxide dismutase.

scientific article published in October 2005

X-ray absorption spectroscopy of hemes and hemeproteins in solution: multiple scattering analysis.

scientific article published on 7 October 2008

X-ray absorption study of the solvation structure of Cu2+ in methanol and dimethyl sulfoxide.

scientific article published in August 2012

XANES Reveals the Flexible Nature of Hydrated Strontium in Aqueous Solution

scientific article published on 11 April 2016

List of works by Paola D'Angelo

A coupled molecular dynamics and XANES data analysis investigation of aqueous cadmium(II).

Activation of C-H bonds by a nonheme iron(IV)-oxo complex: mechanistic evidence through a coupled EDXAS/UV-Vis multivariate analysis

An X-ray diffraction and X-ray absorption spectroscopy joint study of neuroglobin

Analysis of the detailed configuration of hydrated lanthanoid(III) ions in aqueous solution and crystalline salts by using K- and L(3)-edge XANES spectroscopy.

Carbon monoxide binding to the heme group at the dimeric interface modulates structure and copper accessibility in the Cu,Zn superoxide dismutase from Haemophilus ducreyi: in silico and in vitro evidences

Combining EXAFS spectroscopy and molecular dynamics simulations to understand the structural and dynamic properties of an imidazolium iodide ionic liquid

Computational Evidence for a Variable First Shell Coordination of the Cadmium(II) Ion in Aqueous Solution

Coupled X-ray Absorption/UV-vis Monitoring of Fast Oxidation Reactions Involving a Nonheme Iron-Oxo Complex

Cuprizone neurotoxicity, copper deficiency and neurodegeneration.

Detection of Second Hydration Shells in Ionic Solutions by XANES: Computed Spectra for Ni2+in Water Based on Molecular Dynamics

Development and validation of an integrated computational approach for the study of ionic species in solution by means of effective two-body potentials. The case of Zn2+, Ni2+, and Co2+ in aqueous solutions.

Development of Lennard-Jones and Buckingham Potentials for Lanthanoid Ions in Water

Direct Mechanistic Evidence for a Nonheme Complex Reaction through a Multivariate XAS Analysis

Direct structural and mechanistic insights into fast bimolecular chemical reactions in solution through a coupled XAS/UV-Vis multivariate statistical analysis

Distal-proximal crosstalk in the heme binding pocket of the NO sensor DNR.

Double-electron excitation channels at the BrKedge of HBr andBr2

Dynamic Investigation of Protein Metal Active Sites: Interplay of XANES and Molecular Dynamics Simulations

EXAFS and molecular dynamics studies of ionic solutions

Effect of the Zn2+and Hg2+Ions on the Structure of Liquid Water

Effects of the pathological Q212P mutation on human prion protein non-octarepeat copper-binding site

Elusive Coordination of the Ag+ Ion in Aqueous Solution: Evidence for a Linear Structure

Evidence for sevenfold coordination in the first solvation shell of Hg(II) aqua ion.

Experimental evidence for a variable first coordination shell of the cadmium(II) ion in aqueous, dimethyl sulfoxide, and N,N'-dimethylpropyleneurea solution

Fe-heme structure in Cu, Zn superoxide dismutase from Haemophilus ducreyi by X-ray absorption spectroscopy.

Following a Chemical Reaction on the Millisecond Time Scale by Simultaneous X-ray and UV/Vis Spectroscopy.

Hidden Hydration Structure of Halide Ions: an Insight into the Importance of Lone Pairs

High-energy X-ray absorption spectroscopy: a new tool for structural investigations of lanthanoids and third-row transition elements

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

Hydrated and Solvated Tin(II) Ions in Solution and the Solid State, and a Coordination Chemistry Overview of the d10 s2 Metal Ions

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

Hydration of lanthanoid(III) ions in aqueous solution and crystalline hydrates studied by EXAFS spectroscopy and crystallography: the myth of the "gadolinium break".

Hydration properties of the bromide aqua ion: the interplay of first principle and classical molecular dynamics, and X-ray absorption spectroscopy.

Hydrogen and Higher Shell Contributions in Zn2+, Ni2+, and Co2+Aqueous Solutions: An X-ray Absorption Fine Structure and Molecular Dynamics Study

Influence of Counterions on the Hydration Structure of Lanthanide Ions in Dilute Aqueous Solutions

Integrated experimental and theoretical approach for the structural characterization of Hg2+ aqueous solutions

Ion hydration under pressure

K- andL-edge XAFS determination of the local structure of aqueous Nd(III) and Eu(III)

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

Lithiation Mechanism in High-Entropy Oxides as Anode Materials for Li-Ion Batteries: An Operando XAS Study

Local order and long range correlations in imidazolium halide ionic liquids: a combined molecular dynamics and XAS study

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

On the Solvation of the Zn2+Ion in Methanol: A Combined Quantum Mechanics, Molecular Dynamics, and EXAFS Approach

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

Polarized X-ray absorption near-edge structure spectroscopy of neuroglobin and myoglobin single crystals.

Quantitative analysis of XANES spectra of disordered systems based on molecular dynamics

Quantitative analysis of deconvolved X-ray absorption near-edge structure spectra: a tool to push the limits of the X-ray absorption spectroscopy technique

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 Single-Walled Carbon Nanotubes on Ester Hydrolysis and Topography of Electrospun Bovine Serum Albumin/Poly(vinyl alcohol) Membranes

Solvation Structure of Zn2+ and Cu2+ Ions in Acetonitrile: A Combined EXAFS and XANES Study

Structural Flexibility and Role of Vicinal 2-Thienyl Rings in 2,3-Dicyano-5,6-di(2-thienyl)-1,4-pyrazine, [(CN)2Th2Pyz], Its Palladium(II) Complex [(CN)2Th2Pyz(PdCl2)2], and the Related Pentametallic Pyrazinoporphyrazines [(PdCl2)4Th8TPyzPzM] (M = Mg

Structural Investigation of Lanthanoid Coordination: a Combined XANES and Molecular Dynamics Study

Structural Properties and Aggregation Behavior of 1-Hexyl-3-methylimidazolium Iodide in Aqueous Solutions

Structural and dynamical properties of the Hg2+ aqua ion: a molecular dynamics study

Structural characterization of zinc(II) chloride in aqueous solution and in the protic ionic liquid ethyl ammonium nitrate by x-ray absorption spectroscopy

Structural properties of geminal dicationic ionic liquid/water mixtures: a theoretical and experimental insight.

Structural study of the N,N'-dimethylpropyleneurea solvated lanthanoid(III) ions in solution and solid state with an analysis of the ionic radii of lanthanoid(III) ions

Structure of Water in Zn2+ Aqueous Solutions from Ambient Conditions up to the Gigapascal Pressure Range: A XANES and Molecular Dynamics Study.

The Solution Structure of [Cu(aq)]2+and Its Implications for Rack-Induced Bonding in Blue Copper Protein Active Sites

The interpretation of diffraction patterns of two prototypical protic ionic liquids: a challenging task for classical molecular dynamics simulations.

The non-octarepeat copper binding site of the prion protein is a key regulator of prion conversion.

The solution structure of [Cu(aq)]2+ and its implications for rack-induced bonding in blue copper protein active sites.

Unraveling halide hydration: A high dilution approach

Unraveling the Hydration Properties of the Ba2+ Aqua Ion: the Interplay of Quantum Mechanics, Molecular Dynamics, and EXAFS Spectroscopy

Unraveling the Sc(3+) Hydration Geometry: The Strange Case of the Far-Coordinated Water Molecule.

Unraveling the solvation geometries of the lanthanum(III) bistriflimide salt in ionic liquid/acetonitrile mixtures

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

Unusual heme binding properties of the dissimilative nitrate respiration regulator, a bacterial nitric oxide sensor.

Using a Combined Theoretical and Experimental Approach to Understand the Structure and Dynamics of Imidazolium-Based Ionic Liquids/Water Mixtures. 2. EXAFS Spectroscopy

Using a combined theoretical and experimental approach to understand the structure and dynamics of imidazolium-based ionic liquids/water mixtures. 1. MD simulations

X-Ray absorption spectroscopy investigation of 1-alkyl-3-methylimidazolium bromide salts

X-ray Absorption Fine Structure Spectroscopic Studies of Octakis(DMSO)lanthanoid(III) Complexes in Solution and in the Solid Iodides

X-ray absorption investigation of a unique protein domain able to bind both copper(I) and copper(II) at adjacent sites of the N-terminus of Haemophilus ducreyi Cu,Zn superoxide dismutase.

X-ray absorption spectroscopy of hemes and hemeproteins in solution: multiple scattering analysis.

X-ray absorption study of the solvation structure of Cu2+ in methanol and dimethyl sulfoxide.

XANES Reveals the Flexible Nature of Hydrated Strontium in Aqueous Solution

XAS study of the active site of a bacterial heme-sensor