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Quantitative electronic structure and work-function changes of liquid water induced by solute

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

Lothar Helm, Oleg Yazyev

We applied first principles molecular dynamics (MD) technique to study structure, dynamics, and magnetic interactions of the

Gd^{3+}

aqua ion dissolved in liquid water, a prototypical system for Gd-based complexes used as contrast agents for magnetic res ...

2007

Quantitative electronic structure and work-function changes of liquid water induced by solute

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Probing the Transition from Hydrophilic to Hydrophobic Solvation with Atomic Scale Resolution

Energy level alignment in TiO2/dipole-molecule/P3HT interfaces

Release kinetics of volatiles from smectite clay minerals

Adsorption of low-molecular-weight molecules on the surface of a sodium smectite clay: an ab initio study

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

Structure-property relationships: Polymorphism, solvates, and clay behavior in the one-dimensional coordination polymer chains [Ag(L)(NO3)](H2O)n, L = ethanediyl bis(isonicotinate), n = 0, and 2

Observing molecular structure changes and dynamics in polar solution

A sensitive in vivo model for quantifying interstitial convective transport of injected macromolecules and nanoparticles

Hydroxide and proton migration in aquaporins

Ion transport through nanoslits dominated by the effective surface charge

Probing the Transition from Hydrophilic to Hydrophobic Solvation with Atomic Scale Resolution

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

Adsorption of low-molecular-weight molecules on the surface of a sodium smectite clay: an ab initio study

Hydroxide and proton migration in aquaporins

Release kinetics of volatiles from smectite clay minerals

Structure-property relationships: Polymorphism, solvates, and clay behavior in the one-dimensional coordination polymer chains [Ag(L)(NO3)](H2O)n, L = ethanediyl bis(isonicotinate), n = 0, and 2

Observing molecular structure changes and dynamics in polar solution

A sensitive in vivo model for quantifying interstitial convective transport of injected macromolecules and nanoparticles

Energy level alignment in TiO2/dipole-molecule/P3HT interfaces

Ion transport through nanoslits dominated by the effective surface charge