Concept

Partial charge

Related publications (36)

Assessment of Intra- and Intermolecular Effects by Computational NMR

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

Quantification of "Fuzzy" Chemical Concepts: A Computational Perspective

Matthew Wodrich, Jérôme Florian Gonthier

Chemists recurrently utilize "fuzzy'' chemical concepts (e.g. atomic charges, the chemical bond, strain, aromaticity, branching, etc.), which lack unique quantitative assessments but, nonetheless, are frequently employed as tools for understanding the intr ...

Royal Society of Chemistry2012

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

The orientation and charge of water at the hydrophobic oil droplet - Water interface

Sylvie Roke, Hilton Barbosa De Aguiar

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

2011

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, Hilton Barbosa De Aguiar

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

The orientation and charge of water at the hydrophobic oil droplet-water interface

Sylvie Roke, Hilton Barbosa De Aguiar

2011

Defect levels through hybrid density functionals: Insights and applications

Alfredo Pasquarello, Peter Broqvist, Audrius Alkauskas

Hybrid density functional calculations applied to defect charge transition levels are explored in the attempt to overcome the band-gap problem of semilocal density functionals. Charge transition levels of a large set of point defects calculated with semilo ...

2011

The interplay between structure and orbitals in the chemical bonding of graphite

Fabrizio Carbone

Recently, the dynamics of atomic distances and orbital charge in graphite has been investigated by ultra-fast electron diffraction, electron energy loss spectroscopy and transient optical absorption. A subtle interplay between structural motions and electr ...

Elsevier2010

FIRST RESULTS OF SPACE CHARGE SIMULATIONS FOR THE NOVEL MULTI-TURN INJECTION

Matthieu George

Recently, a novelmulti-turn injection technique was proposed. It is based on beam merging via resonance crossing. The various beamlets are successively injected and merged back by crossing a stable resonance generated by non-linear magnetic fields. Space c ...

2010

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