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Publications associées (25)

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Speciation of aqueous tellurium(IV) in hydrothermal solutions and vapors, and the role of oxidized tellurium species in Te transport and gold deposition

Lothar Helm, Pascal Grundler

Despite the close association between tellurium (Te) and gold (Au) in many epithermal, orogenic, and intrusion-related hydrothermal ore deposits, the hydrothermal chemistry of Te remains poorly understood. We studied the protonation/ deprotonation and stru ...

Elsevier2013

Understanding and Minimizing Density Functional Failures Using Dispersion Corrections

This thesis introduces original formalisms to achieve an accurate description of dispersion interactions within the framework of density functional theory. The presented research focuses on two specific objectives related to density functional approximatio ...

EPFL2012

A Synthetic Entry into the Taiwaniaquinoids Based on a Biogenetic Hypothesis: Total Synthesis of (-)-Taiwaniaquinone H

Rosario Scopelliti, Karl Gademann

(Chemical Equation Presented) Less carbon: Following a biogenetic proposal, the unusual 6-5-6 carbon skeleton of C19 taiwaniaquinoids was obtained by an intramolecular benzilic acid rearrangement from a C20 precur-sor. A protecting-group-free total synthes ...

2010

On uncertainty estimates of crystallographic quantities including cell-parameter uncertainties

Dieter Schwarzenbach

In a recent publication, Haestier [J. Appl. Cryst. (2009), 42, 798-809] has proposed a method to take care of the unit-cell-parameter uncertainties in the calculation of geometric quantities such as interatomic distances and bond angles by modifying the un ...

2010

Investigation of the Ligand-Field States of the Hexaammine Cobalt(III) Ion with Quantum Chemical Methods

François Rotzinger

The ligand-field (LF) transition energies of the Co(NH3)(6)(3+) ion have been computed with multiconfiguration quasidegenerate second-order perturbation theory (MCQDPT2). The water solvent was treated with the polarizable continuum model (PCM), and the env ...

2009