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Publications associées (25)

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Assessment of Intra- and Intermolecular Effects by Computational NMR

Daniel Filipe Dos Santos Alves Jana

This thesis addresses advances in the field of computational Nuclear Magnetic Resonance (NMR) with two specific objectives: 1) developing an approach enabling the direct probing of intramolecular electronic effects on molecular properties; 2) assessing and ...

EPFL2012

Growth and characterization of fullerene nanocrystals on NaCl/Au(111)

Wolf-Dieter Schneider, François Patthey, Marina Pivetta, Elizabeta Cavar

The growth of fullerene nanocrystals, composed of only C-60, only C-70, or a mixture of both fullerenes, has been investigated by scanning tunneling microscopy (STM). The nanocrystals, formed on a NaCl ultrathin layer partially covering a Au(111) surface, ...

2011

The Cause for Tremendous Acceleration of Chloride Substitution via Base Catalysis in the Chloro Pentaammine Cobalt(III) Ion

François Rotzinger, Basile Curchod

The base hydrolysis reaction of Co(NH3)5Cl2+ was investigated using density functional theory and molecular orbital methods. Geometries and energies of conjugate bases, intermediates, transition states, and minimum energy crossing points were computed. For ...

2011

Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods

Anne-Clémence Corminboeuf, Wei Wu

As the simplest variant of the valence bond (VB) theory, the block-localized wave function (BLW) method defines the intermediate electron-localized state self-consistently at the DFT level and can be used to explore the nature of intermolecular interaction ...

American Chemical Society2011

How do electron localization functions describe p-electron delocalization?

Anne-Clémence Corminboeuf

Scalar fields provide an intuitive picture of chemical bonding. In particular, the electron localization function (ELF) has proven to be highly valuable in interpreting a broad range of bonding patterns. The discrimination between enhanced or reduced elect ...

Royal Society of Chemistry2011