Hydration Structure of the Elusive Ac(III) Aqua Ion: Interpretation of X-ray Absorption Spectroscopy (XAS) Spectra on the Basis of Molecular Dynamics (MD) Simulations

Rafael R. Pappalardo; Daniel Z. Caralampio; José M. Martínez; Enrique Sánchez Marcos

doi:10.1021/acs.inorgchem.8b03365

Hydration Structure of the Elusive Ac(III) Aqua Ion: Interpretation of X-ray Absorption Spectroscopy (XAS) Spectra on the Basis of Molecular Dynamics (MD) Simulations

Inorganic Chemistry ◽

10.1021/acs.inorgchem.8b03365 ◽

2019 ◽

Vol 58 (4) ◽

pp. 2777-2783 ◽

Cited By ~ 4

Author(s):

Rafael R. Pappalardo ◽

Daniel Z. Caralampio ◽

José M. Martínez ◽

Enrique Sánchez Marcos

Keyword(s):

Molecular Dynamics ◽

Absorption Spectroscopy ◽

Md Simulations ◽

X Ray ◽

Hydration Structure ◽

X Ray Absorption

Download Full-text

The hydration structure of the heavy-alkalines Rb+ and Cs+ through molecular dynamics and X-ray absorption spectroscopy: surface clusters and eccentricity

Physical Chemistry Chemical Physics ◽

10.1039/c7cp05346k ◽

2017 ◽

Vol 19 (42) ◽

pp. 28993-29004 ◽

Cited By ~ 14

Author(s):

Daniel Z. Caralampio ◽

José M. Martínez ◽

Rafael R. Pappalardo ◽

Enrique Sánchez Marcos

Keyword(s):

Molecular Dynamics ◽

Absorption Spectroscopy ◽

Water Mass ◽

Exafs Spectrum ◽

Mass Center ◽

X Ray ◽

Hydration Structure ◽

Hydration Shells ◽

X Ray Absorption

Hydration shells around Rb+ and Cs+ are not symmetric; the cation and the 1st-shell water mass center are separated by ∼0.4 Å, and this is supported by agreement between the theoretical and experimental EXAFS spectrum.

Download Full-text

Unravelling the Hydration Structure of ThX4 (X = Br, Cl) Water Solutions by Molecular Dynamics Simulations and X-ray Absorption Spectroscopy

The Journal of Physical Chemistry B ◽

10.1021/jp210350b ◽

2012 ◽

Vol 116 (22) ◽

pp. 6465-6475 ◽

Cited By ~ 21

Author(s):

Riccardo Spezia ◽

Cesar Beuchat ◽

Rodolphe Vuilleumier ◽

Paola D’Angelo ◽

Laura Gagliardi

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Absorption Spectroscopy ◽

X Ray ◽

Water Solutions ◽

Hydration Structure ◽

Dynamics Simulations ◽

X Ray Absorption

Download Full-text

Gas-liquid interface influencing electronic structure of phenol based on molecular dynamics simulations and theoretical X-ray absorption spectroscopy

Journal of Molecular Liquids ◽

10.1016/j.molliq.2021.117378 ◽

2021 ◽

Vol 341 ◽

pp. 117378

Author(s):

Shaofeng Xu ◽

Petr Lukes

Keyword(s):

Molecular Dynamics ◽

Electronic Structure ◽

Molecular Dynamics Simulations ◽

Absorption Spectroscopy ◽

Liquid Interface ◽

X Ray ◽

Dynamics Simulations ◽

X Ray Absorption

Download Full-text

X-Ray Absorption Spectroscopy Studies of Non-Polar Solute Hydration Structure

Fundamental Materials Research - From Semiconductors to Proteins: Beyond the Average Structure ◽

10.1007/978-1-4615-0613-3_14 ◽

2002 ◽

pp. 245-256

Author(s):

D. T. Bowron ◽

J. L. Finney

Keyword(s):

Absorption Spectroscopy ◽

X Ray ◽

Hydration Structure ◽

Spectroscopy Studies ◽

X Ray Absorption

Download Full-text

Revisiting the cobalt(II) hydration from molecular dynamics and X-ray absorption spectroscopy

Molecular Physics ◽

10.1080/00268976.2019.1650209 ◽

2019 ◽

Vol 117 (22) ◽

pp. 3320-3328

Author(s):

Daniel Z. Caralampio ◽

Benjamin Reeves ◽

Maria R. Beccia ◽

José M. Martínez ◽

Rafael R. Pappalardo ◽

...

Keyword(s):

Molecular Dynamics ◽

Absorption Spectroscopy ◽

X Ray ◽

X Ray Absorption

Download Full-text

The ion pairing and hydration structure of Ni2+ in supercritical water at 425 °C determined by x-ray absorption fine structure and molecular dynamics studies

The Journal of Chemical Physics ◽

10.1063/1.475838 ◽

1998 ◽

Vol 108 (10) ◽

pp. 4039-4046 ◽

Cited By ~ 58

Author(s):

Scott L. Wallen ◽

Bruce J. Palmer ◽

John L. Fulton

Keyword(s):

Molecular Dynamics ◽

Fine Structure ◽

Supercritical Water ◽

Ion Pairing ◽

X Ray ◽

Absorption Fine ◽

Hydration Structure ◽

X Ray Absorption

Download Full-text

Solvation of Zn2+ ion in 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ionic liquids: a molecular dynamics and X-ray absorption study

Physical Chemistry Chemical Physics ◽

10.1039/c8cp07773h ◽

2019 ◽

Vol 21 (13) ◽

pp. 6958-6969 ◽

Cited By ~ 3

Author(s):

Matteo Busato ◽

Paola D’Angelo ◽

Andrea Melchior

Keyword(s):

Molecular Dynamics ◽

Ionic Liquids ◽

Molecular Dynamics Simulations ◽

Absorption Spectroscopy ◽

Absorption Study ◽

X Ray ◽

Dynamics Simulations ◽

X Ray Absorption

Molecular dynamics simulations and X-ray absorption spectroscopy were employed to study Zn2+ ions in [Cnmim][Tf2N] (n = 2, 4).

Download Full-text

Yttrium complexation and hydration in chloride-rich hydrothermal fluids: A combined ab initio molecular dynamics and in situ X-ray absorption spectroscopy study

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2020.04.015 ◽

2020 ◽

Vol 281 ◽

pp. 168-189 ◽

Cited By ~ 1

Author(s):

Qiushi Guan ◽

Yuan Mei ◽

Barbara Etschmann ◽

Denis Testemale ◽

Marion Louvel ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Absorption Spectroscopy ◽

Hydrothermal Fluids ◽

Ab Initio Molecular Dynamics ◽

Spectroscopy Study ◽

X Ray ◽

X Ray Absorption

Download Full-text

Exploring the Capabilities of X-ray Absorption Spectroscopy for Determining the Structure of Electrolyte Solutions: Computed Spectra for Cr3+or Rh3+in Water Based on Molecular Dynamics

Journal of the American Chemical Society ◽

10.1021/ja025729h ◽

2002 ◽

Vol 124 (36) ◽

pp. 10911-10920 ◽

Cited By ~ 52

Author(s):

Patrick J. Merkling ◽

Adela Muñoz-Páez ◽

Enrique Sánchez Marcos

Keyword(s):

Molecular Dynamics ◽

Absorption Spectroscopy ◽

Electrolyte Solutions ◽

X Ray ◽

Water Based ◽

X Ray Absorption

Download Full-text

The solvent shell structure of aqueous iodide: X-ray absorption spectroscopy and classical, hybrid QM/MM and full quantum molecular dynamics simulations

Chemical Physics ◽

10.1016/j.chemphys.2010.03.023 ◽

2010 ◽

Vol 371 (1-3) ◽

pp. 24-29 ◽

Cited By ~ 40

Author(s):

V.T. Pham ◽

I. Tavernelli ◽

C.J. Milne ◽

R.M. van der Veen ◽

P. D’Angelo ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Absorption Spectroscopy ◽

Shell Structure ◽

Quantum Molecular Dynamics ◽

X Ray ◽

Dynamics Simulations ◽

X Ray Absorption ◽

Full Quantum

Download Full-text