Concept

Natural bond orbital

Publications associées (41)

Emergent magnetic anisotropy in the cubic heavy-fermion metal CeIn3

Metals containing cerium exhibit a diverse range of fascinating phenomena including heavy fermion behavior, quantum criticality, and novel states of matter such as unconventional superconductivity. The cubic system CeIn3 has attracted significant attention ...

2017

Rayleigh-Taylor instability under curved substrates: An optimal transient growth analysis

François Gallaire, Gioele Mariano Nicolò Balestra, Pierre-Thomas Paul Brun

We investigate the stability of thin viscous films coated on the inside of a horizontal cylindrical substrate. In such a case, gravity acts both as a stabilizing force through the progressive drainage of the film and as a destabilizing force prone to form ...

Amer Physical Soc2016

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In both frameworks, t ...

Amer Chemical Soc2016

Annular dark field scanning transmission electron microscopy (ADF-STEM) image simulations were performed for zone-axis-oriented light-element single crystals, using a multislice method adapted to include charge redistribution due to chemical bonding. Exami ...

American Vacuum Society2016

Prediction of transformation products during ozonation of micropollutant-containing waters

Minju Lee

Ozonation, which is widely used for drinking water disinfection, has recently been applied to mitigate potentially harmful effects of micropollutants (e.g., pharmaceuticals, personal care products, pesticides, etc.) present in municipal wastewater effluent ...

EPFL2016

Development of prediction models for the reactivity of organic compounds with ozone in aqueous solution by quantum chemical calculations: Role of delocalized and localized molecular orbitals

Urs von Gunten, Minju Lee, Jeremy Samuel Arey, Saskia Gisela Zimmermann-Steffens, Kathrin Fenner

Second-order rate constants (k(O3)) for the reaction of ozone with micropollutants are essential parameters for the assessment of micropollutant elimination efficiency during ozonation in water and wastewater treatment. Prediction models for k(O3) were dev ...

Amer Chemical Soc2015

synthesized and characterized by H-1, C-13, P-31 NMR and IR spectroscopies. The reaction of MnCl2 center dot 4H(2)O with L led to the formation of a new 3D system {MnL2Cl2}(n)center dot 34CH(3)OH (C-1). X-ray crystallographic data revealed that the ligand ...

Elsevier Science Sa2015

Some triphenyltin(IV) adducts with a family of diphosphoryl ligands, RR'P(O)-X-P(O)RR' (R = OPh, Ph, R' = R, An (aniline)) and X = 1,4-OC6H4O, 1,4-OC6H4NH, 1,4-NHC6H4NH 1,4-(NHCH2)(2)C6H4, 1,3-(NHCH2)(2)C6H4 and piperazine have been synthesized and charact ...

Royal Soc Chemistry2015

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We report an investigation of the structural and electronic properties of a Pb monolayer (ML) grown on Ag(1 0 0), by combining x-ray photoelectron diffraction (XPD) and angle resolved photoelectron spectroscopy (ARPES). The Pb atoms are found to arrange in ...

Iop Publishing Ltd2015

Ultrafast Photophysics of Transition Metal Complexes

Majed Chergui

CONSPECTUS: The properties of transition metal complexes are interesting not only for their potential applications in solar energy conversion, OLEDs, molecular electronics, biology, photochemistry, etc. but also for their fascinating photophysical properti ...

American Chemical Society2015

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