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

Absorption Spectroscopy ◽

Shell Structure ◽

Quantum Molecular Dynamics ◽

X Ray ◽

Dynamics Simulations ◽

X Ray Absorption ◽

Full Quantum

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 ◽

Absorption Spectroscopy ◽

Liquid Interface ◽

X Ray ◽

Dynamics Simulations ◽

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 ◽

Absorption Spectroscopy ◽

Absorption Study ◽

X Ray ◽

Dynamics Simulations ◽

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

Hydration of Heavy Alkaline-Earth Cations Studied by Molecular Dynamics Simulations and X-ray Absorption Spectroscopy

Inorganic Chemistry ◽

10.1021/acs.inorgchem.1c01888 ◽

2021 ◽

Author(s):

Rafael R. Pappalardo ◽

Daniel Z. Caralampio ◽

José M. Martínez ◽

Enrique Sánchez Marcos

Keyword(s):

Molecular Dynamics ◽

Absorption Spectroscopy ◽

Alkaline Earth ◽

X Ray ◽

Dynamics Simulations ◽

X Ray Absorption ◽

Alkaline Earth Cations

Speciation and thermodynamic properties of zinc in sulfur-rich hydrothermal fluids: Insights from ab initio molecular dynamics simulations and X-ray absorption spectroscopy

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2016.01.031 ◽

2016 ◽

Vol 179 ◽

pp. 32-52 ◽

Cited By ~ 16

Author(s):

Yuan Mei ◽

Barbara Etschmann ◽

Weihua Liu ◽

David M. Sherman ◽

Denis Testemale ◽

...

Keyword(s):

Molecular Dynamics ◽

Thermodynamic Properties ◽

Ab Initio ◽

Absorption Spectroscopy ◽

Hydrothermal Fluids ◽

Ab Initio Molecular Dynamics ◽

X Ray ◽

Dynamics Simulations ◽

Palladium complexation in chloride- and bisulfide-rich fluids: Insights from ab initio molecular dynamics simulations and X-ray absorption spectroscopy

Geochimica et Cosmochimica Acta ◽

10.1016/j.gca.2015.04.009 ◽

2015 ◽

Vol 161 ◽

pp. 128-145 ◽

Cited By ~ 24

Author(s):

Yuan Mei ◽

Barbara Etschmann ◽

Weihua Liu ◽

David M. Sherman ◽

Stephen J. Barnes ◽

...

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Absorption Spectroscopy ◽

Ab Initio Molecular Dynamics ◽

X Ray ◽

Dynamics Simulations ◽

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 ◽

Absorption Spectroscopy ◽

X Ray ◽

Water Solutions ◽

Hydration Structure ◽

Dynamics Simulations ◽

Determination of bimetallic architectures in nanometer-scale catalysts by combining molecular dynamics simulations with x-ray absorption spectroscopy

The Journal of Chemical Physics ◽

10.1063/1.4978500 ◽

2017 ◽

Vol 146 (11) ◽

pp. 114201 ◽

Cited By ~ 17

Author(s):

Janis Timoshenko ◽

Kayla R. Keller ◽

Anatoly I. Frenkel

Keyword(s):

Molecular Dynamics ◽

Absorption Spectroscopy ◽

Nanometer Scale ◽

X Ray ◽

Dynamics Simulations ◽

Assessment of the validity of intermolecular potential models used in molecular dynamics simulations by extended x-ray absorption fine structure spectroscopy: A case study of Sr2+ in methanol solution

The Journal of Chemical Physics ◽

10.1063/1.476398 ◽

1998 ◽

Vol 108 (22) ◽

pp. 9487-9497 ◽

Cited By ~ 28

Author(s):

D. Roccatano ◽

H. J. C. Berendsen ◽

P. D’Angelo

Keyword(s):

Molecular Dynamics ◽

Fine Structure ◽

Methanol Solution ◽

Intermolecular Potential ◽

Potential Models ◽

X Ray ◽

Dynamics Simulations ◽

Copper complexation and solubility in high-temperature hydrothermal fluids: A combined study by Raman, X-ray fluorescence, and X-ray absorption spectroscopies and ab initio molecular dynamics simulations

Chemical Geology ◽

10.1016/j.chemgeo.2018.07.018 ◽

2018 ◽

Vol 494 ◽

pp. 69-79 ◽

Cited By ~ 3

Author(s):

Christian Schmidt ◽

Anke Watenphul ◽

Sandro Jahn ◽

Ilona Schäpan ◽

Lea Scholten ◽

...

Keyword(s):

Molecular Dynamics ◽

High Temperature ◽

Ab Initio ◽

Hydrothermal Fluids ◽

Ab Initio Molecular Dynamics ◽

X Ray ◽

Copper Complexation ◽

Dynamics Simulations ◽

The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics ◽

Icosahedral order in Cu-Zr amorphous alloys studied by means of X-ray absorption fine structure and molecular dynamics simulations

10.1080/14786435.2012.659008 ◽

2012 ◽

Vol 92 (15) ◽

pp. 1865-1875 ◽

Cited By ~ 21

Author(s):

J. Antonowicz ◽

A. Pietnoczka ◽

T. Drobiazg ◽

G.A. Almyras ◽

D.G. Papageorgiou ◽

...

Keyword(s):

Molecular Dynamics ◽

Fine Structure ◽

Amorphous Alloys ◽

X Ray ◽

Absorption Fine ◽

Dynamics Simulations ◽