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Concept

Partial charge

Related publications (27)

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

IR spectroscopy of isolated metal-organic complexes of biocatalytic interest: Evidence for coordination number four for Zn2+(imidazole)(4)

Ulrich Lorenz

The characterization of the interactions of Zn2+ ions with imidazole ligands is vital for understanding the function of a plethora of zinc enzymes at the molecular level. The infrared multiple photon dissociation (IRMPD) spectrum of mass selected Zn2+(imid ...

2011

The Orientation and Charge of Water at the Hydrophobic Oil Droplet-Water Interface

Sylvie Roke

We established the charge and structure of the oil/water interface by combining zeta-potential measurements, sum frequency scattering (SFS) and molecular dynamics simulations. The SFS experiments show that the orientation of water molecules can be followed ...

2011

Vibrational Sum-Frequency Scattering Studies of Oil-in-Water Emulsions

Oil-in-water emulsions consist of oil droplets dispersed in an aqueous phase. Interfacial properties of the droplets determine the stability of emulsions. Even though this statement is widely accepted, a molecular level picture of the droplet interface is ...

EPFL2011

Formation of substoichiometric GeOx at the Ge-HfO2 interface

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder

The stability of oxygen vacancies across the Ge-HfO2 interface is studied through semilocal and hybrid density-functional calculations. On the semiconductor side, the formation energies are obtained for substoichiometric GeOx of varying x through the use o ...

American Institute of Physics2010

Role of Inner- and Outer-Sphere Bonding in the Sensitization of EuIII-Luminescence Deciphered by Combined Analysis of Experimental Electron Density Distribution Function and Photophysical Data

Jean-Claude Bünzli

A series of lanthanide adducts with different amounts of 1,10-phenanthroline, chloride ions, and water molecules in the inner and outer coordination spheres are investigated with the aim of relating the chemical bonding pattern in the crystals to the lumin ...

2008

Salts of electrophilic cations and Lewis acid-base adducts with weakly coordinating anions : synthesis, characterization and quantum chemical calculations

Ines Raabe

During the last decades, weakly coordinating anions (WCAs) have become a field of great interest both in basic and applied chemistry, as – if compared to "normal" classical anions like Cl- or SO42- – they have a lot of unique and unusual properties, such a ...

EPFL2007