Hydration Shell Structure and Dynamics of Curium(III) in Aqueous Solution: First Principles and Empirical Studies

Raymond Atta-Fynn; Eric J. Bylaska; Gregory K. Schenter; Wibe A. de Jong

doi:10.1021/jp201043f

Hydration Shell Structure and Dynamics of Curium(III) in Aqueous Solution: First Principles and Empirical Studies

The Journal of Physical Chemistry A ◽

10.1021/jp201043f ◽

2011 ◽

Vol 115 (18) ◽

pp. 4665-4677 ◽

Cited By ~ 45

Author(s):

Raymond Atta-Fynn ◽

Eric J. Bylaska ◽

Gregory K. Schenter ◽

Wibe A. de Jong

Keyword(s):

Aqueous Solution ◽

First Principles ◽

Shell Structure ◽

Empirical Studies ◽

Hydration Shell ◽

Structure And Dynamics

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Water in Hydration Shell of an Iodide Ion: Structure and Dynamics of Solute-Water Hydrogen Bonds and Vibrational Spectral Diffusion from First-Principles Simulations

The Journal of Physical Chemistry B ◽

10.1021/jp510714e ◽

2015 ◽

Vol 119 (27) ◽

pp. 8561-8572 ◽

Cited By ~ 24

Author(s):

Anwesa Karmakar ◽

Amalendu Chandra

Keyword(s):

Hydrogen Bonds ◽

First Principles ◽

Hydration Shell ◽

Spectral Diffusion ◽

Ion Structure ◽

Structure And Dynamics ◽

Iodide Ion ◽

Solute Water ◽

Water Hydrogen

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A First-Principles Molecular Dynamics Study of the Solvation Shell Structure, Vibrational Spectra, Polarity, and Dynamics around a Nitrate Ion in Aqueous Solution

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.7b06809 ◽

2017 ◽

Vol 121 (38) ◽

pp. 9032-9044 ◽

Cited By ~ 19

Author(s):

Sushma Yadav ◽

Ashu Choudhary ◽

Amalendu Chandra

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Vibrational Spectra ◽

First Principles ◽

Shell Structure ◽

Solvation Shell ◽

Nitrate Ion ◽

First Principles Molecular Dynamics

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Molecular dynamics simulation of trivalent europium in aqueous solution: A study on the hydration shell structure

The Journal of Chemical Physics ◽

10.1063/1.472499 ◽

1996 ◽

Vol 105 (15) ◽

pp. 6532-6537 ◽

Cited By ~ 23

Author(s):

S. Chaussedent ◽

A. Monteil

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulation ◽

Shell Structure ◽

Hydration Shell ◽

Dynamics Simulation ◽

Trivalent Europium

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Molecular Dynamics Simulation Study of 18-Crown-6 in Aqueous Solution. 1. Structure and Dynamics of the Hydration Shell

The Journal of Physical Chemistry ◽

10.1021/j100075a026 ◽

1994 ◽

Vol 98 (24) ◽

pp. 6216-6224 ◽

Cited By ~ 49

Author(s):

Thomas Kowall ◽

Alfons Geiger

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Hydration Shell ◽

Dynamics Simulation ◽

Structure And Dynamics

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First principles study on the oxygen reduction reaction of Ir@Pt Core-Shell structure

Chemical Physics ◽

10.1016/j.chemphys.2021.111356 ◽

2021 ◽

pp. 111356

Author(s):

Yanli Lu ◽

Haipeng Zhang ◽

Yifan Wang ◽

Zheng Chen

Keyword(s):

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

First Principles ◽

Shell Structure ◽

Reduction Reaction ◽

Core Shell ◽

First Principles Study ◽

Core Shell Structure

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Methane Hydration‐Shell Structure and Fragility

Angewandte Chemie International Edition ◽

10.1002/anie.201809372 ◽

2018 ◽

Vol 57 (46) ◽

pp. 15133-15137 ◽

Cited By ~ 16

Author(s):

Xiangen Wu ◽

Wanjun Lu ◽

Louis M. Streacker ◽

Henry S. Ashbaugh ◽

Dor Ben‐Amotz

Keyword(s):

Shell Structure ◽

Hydration Shell

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Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00111 ◽

2018 ◽

Vol 15 (2) ◽

pp. 803-812 ◽

Cited By ~ 4

Author(s):

Eva Pluhařová ◽

Pavel Jungwirth ◽

Nobuyuki Matubayasi ◽

Ondrej Marsalek

Keyword(s):

Hydration Shell ◽

Time Correlation ◽

Structure And Dynamics

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Structure and dynamics of lanthanide(III) complexes of the bis(propylamide) of diethylenetriaminepentaacetic acid in aqueous solution

Journal of the Chemical Society Chemical Communications ◽

10.1039/c39910000656 ◽

1991 ◽

pp. 656 ◽

Cited By ~ 17

Author(s):

Carlos F. G. C. Geraldes ◽

Ana M. Urbano ◽

M. Carmen Alpoim ◽

Mattheus A. Hoefnagel ◽

Joop A. Peters

Keyword(s):

Aqueous Solution ◽

Diethylenetriaminepentaacetic Acid ◽

Structure And Dynamics

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Solute Specific Perturbations to Water Structure and Dynamics in Tertiary Aqueous Solution

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c07780 ◽

2020 ◽

Vol 124 (48) ◽

pp. 10983-10993

Author(s):

Harrison Laurent ◽

Daniel L. Baker ◽

Alan K. Soper ◽

Michael E. Ries ◽

Lorna Dougan

Keyword(s):

Aqueous Solution ◽

Water Structure ◽

Structure And Dynamics

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Structure and Dynamics of Water at the Water–Air Interface Using First-Principles Molecular Dynamics Simulations. II. NonLocal vs Empirical van der Waals Corrections

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00253 ◽

2019 ◽

Vol 15 (6) ◽

pp. 3836-3843 ◽

Cited By ~ 3

Author(s):

Mayank Dodia ◽

Tatsuhiko Ohto ◽

Sho Imoto ◽

Yuki Nagata

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Van Der Waals ◽

Structure And Dynamics ◽

Air Interface ◽

Dynamics Simulations ◽

First Principles Molecular Dynamics

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