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Ab initio molecular dynamics investigation of the structure and the noncollinear magnetism in liquid oxygen: Occurrence of O-4 molecular units

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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

Ab initio molecular dynamics investigation of the structure and the noncollinear magnetism in liquid oxygen: Occurrence of O-4 molecular units

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Chat with Graph Search

Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules

Assessment of Intra- and Intermolecular Effects by Computational NMR

Hyperfine Coupling Constants on Inner-Sphere Water Molecules of Gd-III-Based MRI Contrast Agents

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

Photophysics and Photochemistry from First Principles

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

Low-dimensional supramolecular architectures at metal surfaces

Reaction Mechanism of HIV-1 Protease by Hybrid Car-Parrinello/Classical MD Simulations

Simulation of atomistic processes during silicon oxidation

Oxygen diffusion through the disordered oxide network during silicon oxidation

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

Bridging Static and Dynamical Descriptions of Chemical Reactions: An ab Initio Study of CO2 Interacting with Water Molecules

Photophysics and Photochemistry from First Principles

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

Low-dimensional supramolecular architectures at metal surfaces

Reaction Mechanism of HIV-1 Protease by Hybrid Car-Parrinello/Classical MD Simulations

Simulation of atomistic processes during silicon oxidation

Oxygen diffusion through the disordered oxide network during silicon oxidation

Hyperfine Coupling Constants on Inner-Sphere Water Molecules of Gd-III-Based MRI Contrast Agents

Assessment of Intra- and Intermolecular Effects by Computational NMR