(Q31123722)

29 June 2017

title

Gadolinium (III) ion in liquid water: structure, dynamics, and magnetic interactions from first principles (English)

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29 June 2017

1

Oleg V Yazyev

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29 June 2017

Lothar Helm

2

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29 June 2017

language of work or name

English

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publication date

1 August 2007

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Journal of Chemical Physics

29 June 2017

published in

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29 June 2017

volume

127

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issue

8

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29 June 2017

page(s)

084506

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Gadolinium(III) Chelates as MRI Contrast Agents: Structure, Dynamics, and Applications

29 June 2017

cites work

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17O nuclear quadrupole coupling constants of water bound to a metal ion: a gadolinium(III) case study

21 January 2018

1 reference

Quantum chemical investigation of hyperfine coupling constants on first coordination sphere water molecule of gadolinium(III) aqua complexes.

21 January 2018

1 reference

Molecular dynamics simulations of MRI-relevant GdIII chelates: direct access to outer-sphere relaxivity

21 January 2018

1 reference

Theoretical study of the hydrated Gd3+ ion: structure, dynamics, and charge transfer.

21 January 2018

1 reference

MD simulations of acyclic and macrocyclic Gd3+-based MRI contrast agents: influence of the internal mobility on water proton relaxivity.

21 January 2018

1 reference

Molecular dynamics simulation of [Gd(egta)(H(2)O)](-) in aqueous solution: internal motions of the poly(amino carboxylate) and water ligands, and rotational correlation times

21 January 2018

1 reference

Unified Approach for Molecular Dynamics and Density-Functional Theory

21 January 2018

1 reference

The nature of the hydrated excess proton in water

21 January 2018

1 reference

First solvation shell of the Cu(II) aqua ion: evidence for fivefold coordination.

21 January 2018

1 reference

The nature and transport mechanism of hydrated hydroxide ions in aqueous solution.

21 January 2018

1 reference

Ab initio simulation of a gadolinium-based magnetic resonance imaging contrast agent in aqueous solution

21 January 2018

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Canonical dynamics: Equilibrium phase-space distributions

21 January 2018

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Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

21 January 2018

1 reference

Nonlinear ionic pseudopotentials in spin-density-functional calculations

21 January 2018

1 reference

Hydration of Y3+ ion: a Car-Parrinello molecular dynamics study

21 January 2018

1 reference

Hydration structure of Y3+ and La3+ compared: an application of metadynamics.

21 January 2018

1 reference

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides

21 January 2018

1 reference

How does internal motion influence the relaxation of the water protons in Ln(III)DOTA-like complexes?

21 January 2018

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First-principles calculations of hyperfine parameters

21 January 2018

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Structure and dynamics of hydrated ions

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.2759919

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29 June 2017

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