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Car-Parrinello Molecular-Dynamics with Vanderbilt Ultrasoft Pseudopotentials

Publications associées (32)

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Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Diego José Pasquier

This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX

_2

(where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...

EPFL2019

Car-Parrinello Molecular-Dynamics with Vanderbilt Ultrasoft Pseudopotentials

Graph Chatbot

Chattez avec Graph Search

Tuning the reactivity of uranium towards small molecules in multimetallic complexes

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

A concept for the extraction of the most refractory elements at CERN-ISOLDE as carbonyl complex ions

Molecular Volcano Plots: Tools for Rationalizing and Predicting the Performance of Homogeneous Catalysts

Activation of small molecules promoted by multimetallic complexes supported by redox active ligands

Oxygen evolution reaction catalyzed by first-row transition metal oxides: stability and mechanism

Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations

Computational characterisation of the selectivity and binding mode of mono- and binuclear transition metal based anticancer compounds

High-valence metals improve oxygen evolution reaction performance by modulating 3dmetal oxidation cycle energetics

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Oxygen evolution reaction catalyzed by first-row transition metal oxides: stability and mechanism

Activation of small molecules promoted by multimetallic complexes supported by redox active ligands

Molecular Volcano Plots: Tools for Rationalizing and Predicting the Performance of Homogeneous Catalysts

Tuning the reactivity of uranium towards small molecules in multimetallic complexes

OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

A concept for the extraction of the most refractory elements at CERN-ISOLDE as carbonyl complex ions

Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations

Computational characterisation of the selectivity and binding mode of mono- and binuclear transition metal based anticancer compounds

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

High-valence metals improve oxygen evolution reaction performance by modulating 3dmetal oxidation cycle energetics