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2. Extensions of the siesta dft code for simulation of molecules

8. Composite Mn–Co electrode materials for supercapacitors: why the precursor's morphology matters!

15. Using computed infrared intensities for fast computation of vibrational spectra

16. Redox activity of nickel and vanadium porphyrins: a possible mechanism behind petroleum genesis and maturation?

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

18. A new fluorescent hemicryptophane for acetylcholine recognition with an unusual recognition mode

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

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

22. A-VCI: une méthode flexible pour calculer rapidement des spectres vibrationnels

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

25. Asphaltenes and porphyrins molecular cartography and the aggregation properties studied by molecular dynamics simulations

26. Brillouin spectroscopy, calculated elastic and bond properties of GaAs[O.sub.4]

32. Parallel TDDFT/DFT/MD code for the simulation of organic-inorganic hybrid materials

33. The IR spectrum of supercritical water: Combined molecular dynamics/quantum mechanics strategy and force field for cluster sampling

34. Morphology and Surface Reactivity Relationship in the Li1+xMn2–xO4Spinel with x= 0.05 and 0.10: A Combined First-Principle and Experimental Study

36. Structural, electronic, elastic, and piezoelectric properties of alpha-quartz and MX O4 ( M=Al, Ga, Fe; X=P, As) isomorph compounds: A DFT study

37. Response of low quartz SiO2 to the presence of an external static electric field: A density functional theory study

38. First-principles study of the structural, electronic, and optical properties of Ga2O3 in its monoclinic and hexagonal phases

41. An ab initio Hartree-Fock study of electronic and structural properties of MgH2

45. Electronic structure of pyrite-type manganese disulphide ( p MnS 2 ) : An ab initio study

47. On the structural, electronic and magnetic properties of MnCr2O4 spinel

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