Publication

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

Publications associées (32)

Graph Chatbot

Chattez avec Graph Search

Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.

AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.

Connectez-vous pour utiliser Chat avec Graph Search

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

Graph Chatbot

Chattez avec 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

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

Photophysics and Photochemistry from First Principles

Low-dimensional supramolecular architectures at metal surfaces

Simulation of atomistic processes 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

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

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