Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles
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We study the structural evolution of Sr3Ir2O7 as a function of pressure using x-ray diffraction. At a pressure of 54 GPa at room temperature, we observe a first-order structural phase transition, associated with a change from tetragonal to monoclinic symme ...
2016
We report on room temperature, polarization-resolved Raman scattering measurements on layered crystals of the series MoSxSe(2-x) (0
Amer Inst Physics2014
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
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We highlight the emergence of metallic states in two-dimensional transition-metal-dichalcogenide nanostructures nanoribbons, islands, and inversion domain boundaries as a widespread and universal phenomenon driven by the polar discontinuities occurring at ...
Amer Chemical Soc2015
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We study the directional excitation of optical surface waves controlled by the magnetic field of light. We theoretically predict that a spinning magnetic dipole develops a tunable unidirectional coupling of light to transverse electric (TE) polarized Bloch ...
Nature Publishing Group2018
A new type of poleable dielectric elastomer is introduced herein. The elastomer contains polymer nanoparticles with frozen molecular dipoles, which can be oriented at elevated temperatures in an electric field via poling. The aim is to provide a soft mater ...
Spie-Int Soc Optical Engineering2015
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The treatment of dispersion interactions is ubiquitous but computationally demanding for seamless ab initio approaches. A highly popular and simple remedy consists in correcting for the missing interactions a posteriori by adding an attractive energy term ...
Multiscale coupling of a quantum mechanical (QM) domain to a coarser-scale material description in a larger surrounding domain should yield forces and energies in the QM domain that are the same as would be achieved in a QM simulation of the entire system. ...
The energy loss in dye-sensitized solar cells calcd. from the energy difference between the lowest electronic transition of the dye and the obtained open-circuit voltage is often 1 eV or even more. To minimize this loss, it is important to accurately det. ...
Inductive detection with double-balanced coils and a spatial phase profile were used to identify copper and steel rods in a composite target. The electromagnetic detection system was designed and validated using a dipole model. Simulations and experiments ...
