Search Results - "Migliorati, Valentina"

Solvation Structure of Zn2+ and Cu2+ Ions in Acetonitrile: A Combined EXAFS and XANES Study by D’Angelo, Paola, Migliorati, Valentina

“…The solvation structure of Zn2+ and Cu2+ in acetonitrile has been determined by a combined approach using both X-ray absorption near edge structure (XANES) and…”
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Unraveling the Sc3+ Hydration Geometry: The Strange Case of the Far-Coordinated Water Molecule by Migliorati, Valentina, D’Angelo, Paola

“…The hydration structure and dynamics of Sc3+ in aqueous solution have been investigated using a combined approach based on quantum mechanical (QM)…”
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Unraveling the Hydration Properties of the Ba2+ Aqua Ion: the Interplay of Quantum Mechanics, Molecular Dynamics, and EXAFS Spectroscopy by Migliorati, Valentina, Caruso, Alessandro, D’Angelo, Paola

“…The structural and dynamic properties of the Ba2+ cation in water have been studied by combining quantum mechanical (QM) calculations, molecular dynamics (MD)…”
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Direct Observation of Contact Ion-Pair Formation in La3+ Methanol Solution by D’Angelo, Paola, Migliorati, Valentina, Gibiino, Alice, Busato, Matteo

“…An approach combining molecular dynamics (MD) simulations and X-ray absorption spectroscopy (XAS) has been used to carry out a comparative study about the…”
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Using a Combined Theoretical and Experimental Approach to Understand the Structure and Dynamics of Imidazolium-Based Ionic Liquids/Water Mixtures. 1. MD Simulations by Migliorati, Valentina, Zitolo, Andrea, D’Angelo, Paola

“…The structural and dynamic properties of 1-butyl-3-methylimidazolium bromide ([C4mim]Br)/water mixtures with different molar ratios have been investigated…”
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XANES Reveals the Flexible Nature of Hydrated Strontium in Aqueous Solution by D’Angelo, Paola, Migliorati, Valentina, Sessa, Francesco, Mancini, Giordano, Persson, Ingmar

“…X-ray absorption near-edge structure (XANES) spectroscopy has been used to determine the structure of the hydrated strontium in aqueous solution. The XANES…”
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On the Coordination Chemistry of the lanthanum(III) Nitrate Salt in EAN/MeOH Mixtures by Migliorati, Valentina, Gibiino, Alice, Lapi, Andrea, Busato, Matteo, D’Angelo, Paola

“…A thorough structural characterization of the La­(NO3)3 salt dissolved into several mixtures of ethyl ammonium nitrate (EAN) and methanol (MeOH) with EAN molar…”
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Revised Ionic Radii of Lanthanoid(III) Ions in Aqueous Solution by D’Angelo, Paola, Zitolo, Andrea, Migliorati, Valentina, Chillemi, Giovanni, Duvail, Magali, Vitorge, Pierre, Abadie, Sacha, Spezia, Riccardo

“…A new set of ionic radii in aqueous solution has been derived for lanthanoid(III) cations starting from a very accurate experimental determination of the…”
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On the formation of inner-sphere solvation complexes in dilute acetonitrile solutions of the Hg(NO3)2 and Hg(TfO)2 salts: a Molecular Dynamics study by Migliorati, Valentina, D’Angelo, Paola

“…The solvation properties of dilute acetonitrile solutions of the Hg(NO3)2 and Hg(TfO)2 salts have been investigated by using Molecular Dynamics simulations…”
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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)] by Spezia, Riccardo, Migliorati, Valentina, D'Angelo, Paola

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Hydration Properties of the Bromide Aqua Ion: the Interplay of First Principle and Classical Molecular Dynamics, and X-ray Absorption Spectroscopy by D’Angelo, Paola, Migliorati, Valentina, Guidoni, Leonardo

“…The hydration properties of the bromide aqua ion have been investigated using state of the art density functional theory (DFT) based molecular dynamics with…”
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Using a Combined Theoretical and Experimental Approach to Understand the Structure and Dynamics of Imidazolium-Based Ionic Liquids/Water Mixtures. 2. EXAFS Spectroscopy by D’Angelo, Paola, Zitolo, Andrea, Aquilanti, Giuliana, Migliorati, Valentina

“…Extended X-ray absorption fine structure (EXAFS) spectroscopy is employed, in conjunction with molecular dynamics (MD) simulations, to investigate the…”
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Structural Properties and Aggregation Behavior of 1‑Hexyl-3-methylimidazolium Iodide in Aqueous Solutions by D’Angelo, Paola, Serva, Alessandra, Aquilanti, Giuliana, Pascarelli, Sakura, Migliorati, Valentina

“…The structural properties of 1-hexyl-3-methylimidazolium iodide ([C6mim]­I)/water mixtures with molar ratios ranging from 1:1 to 1:200 have been investigated…”
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Analysis of the Detailed Configuration of Hydrated Lanthanoid(III) Ions in Aqueous Solution and Crystalline Salts by Using K- and L3-Edge XANES Spectroscopy by D'Angelo, Paola, Zitolo, Andrea, Migliorati, Valentina, Persson, Ingmar

“…The structural properties of the hydrated lanthanoid(III) ions in aqueous solution and in the isostructural trifluoromethanesulfonate salts have been…”
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Structure of Water in Zn2+ Aqueous Solutions from Ambient Conditions up to the Gigapascal Pressure Range: A XANES and Molecular Dynamics Study by Migliorati, Valentina, Filipponi, Adriano, Di Cicco, Andrea, De Panfilis, Simone, D’Angelo, Paola

“…The structural modifications induced on a 0.5 M Zn2+ aqueous solution by increasing the pressure to 6.4 GPa were investigated using a combination of X-ray…”
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The Interpretation of Diffraction Patterns of Two Prototypical Protic Ionic Liquids: a Challenging Task for Classical Molecular Dynamics Simulations by Gontrani, Lorenzo, Bodo, Enrico, Triolo, Alessandro, Leonelli, Francesca, D’Angelo, Paola, Migliorati, Valentina, Caminiti, Ruggero

“…In this study, we discuss the performance of classical molecular dynamics in predicting the experimental X-ray diffraction patterns of liquid ethylammonium…”
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Hydration Properties of the Zn2+ Ion in Water at High Pressure by Migliorati, Valentina, Mancini, Giordano, Tatoli, Simone, Zitolo, Andrea, Filipponi, Adriano, De Panfilis, Simone, Di Cicco, Andrea, D’Angelo, Paola

“…The structure and dynamics of water in ionic solutions at high pressure have been investigated using a combined approach based on extended X-ray absorption…”
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The non-octarepeat copper binding site of the prion protein is a key regulator of prion conversion by Giachin, Gabriele, Mai, Phuong Thao, Tran, Thanh Hoa, Salzano, Giulia, Benetti, Federico, Migliorati, Valentina, Arcovito, Alessandro, Longa, Stefano Della, Mancini, Giordano, D’Angelo, Paola, Legname, Giuseppe

“…The conversion of the prion protein (PrP C ) into prions plays a key role in transmissible spongiform encephalopathies. Despite the importance for…”
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On the possibility of using XANES to investigate bromide-based ionic liquids by Zitolo, Andrea, Migliorati, Valentina, Aquilanti, Giuliana, D’Angelo, Paola

“…[Display omitted] •XANES spectra of Ionic Liquids have been collected and analysed.•Small local structural changes are detectable by XANES.•A quantitative…”
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Quantitative Analysis of Deconvolved X‑ray Absorption Near-Edge Structure Spectra: A Tool To Push the Limits of the X‑ray Absorption Spectroscopy Technique by D’Angelo, Paola, Migliorati, Valentina, Persson, Ingmar, Mancini, Giordano, Longa, Stefano Della

“…A deconvolution procedure has been applied to K-edge X-ray absorption near-edge structure (XANES) spectra of lanthanoid-containing solid systems, namely,…”
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