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Authors whose works are in public domain in at least one jurisdiction

List of works by Isabelle Baraille

A new route for local probing of inner interactions within a layered double hydroxide/benzene derivative hybrid material.

scientific article

A-VCI: A flexible method to efficiently compute vibrational spectra.

scientific article published on June 2017

Adaptive vibrational configuration interaction (A-VCI): A posteriori error estimation to efficiently compute anharmonic IR spectra.

scientific article published in May 2016

Brillouin spectroscopy, calculated elastic and bond properties of GaAsO4

scientific article published on 01 October 2010

Discerning Inter- and Intramolecular Vibrations of Sulfur Polyaromatic Compounds

scientific article

Electronic and structural properties of Ti vacancies on the (001) surface of TiS2: theoretical scanning tunneling microscopy images

scientific article published on 01 February 2007

First-principle calculation of core level binding energies of LixPOyNz solid electrolyte

scientific article published on 01 December 2014

Host and adsorbate dynamics in silicates with flexible frameworks: empirical force field simulation of water in silicalite

scientific article published on 01 March 2010

Iminopropadienones RN=C=C=C=O and bisiminopropadienes RN=C=C=C=NR: matrix infrared spectra and anharmonic frequency calculations

scientific article published on 01 October 2013

Lattice dynamics of magnesium using pseudopotential and ab initio Hartree-Fock approaches

scientific article published on 01 September 1996

Morphology and Surface Reactivity Relationship in the Li1+xMn2-xO4 Spinel with x = 0.05 and 0.10: A Combined First-Principle and Experimental Study.

scientific article

Nitrile ylides: allenic and propargylic structures from pyrazinylnitrenes. Experimental and theoretical characterization

scientific article published on 20 February 2014

On the cluster composition of supercritical water combining molecular modeling and vibrational spectroscopic data.

scientific article

Possible artifacts of fluorescence of dyes in concentrated materials: comment on "highly fluorescent rhodamine B nanoparticles entrapped in hybrid glasses"

scientific article published on 01 February 2008

Selective, direct detection of acetylcholine in PBS solution, with self-assembled fluorescent nano-particles: experiment and modelling.

scientific article

Surface Reactivity of Li2MnO3: First-Principles and Experimental Study.

scientific article

Theoretical study of the stability of beryllium oxide (110) and (001) surfaces in dense wurtzite and layered graphitic phases

scientific article published on 01 December 1995

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