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Ab-initio molecular dynamics study of GeS2 and (M2S)0.33(GeS2)0.66 M=Na, Ag c...
Ab-initio molecular dynamics simulations are used to study GeS2 and (M2S)0.33(GeS2)0.66 M=Na,Ag chalcogenide glasses. A new theoretical method which uses ring... -
Ab initio molecular dynamics within local basis sets: principles and applicat...
This thesis concerns the dynamics of molecules where the nuclei and electrons are treated by classical and quantum mechanics, respectively. Both Born-Oppenheimer and... -
Etude de complexes de gadolinium d'intérêt pour l'IRM : simulations ab initio...
Currently MRI exams use contrast agents to enhance contrast imaging and so diagnostics. A contrast agent is most of the time a gadolinium complex in which a chelate...
