138 results on '"Baraille, Isabelle"'
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2. Extensions of the siesta dft code for simulation of molecules
3. The role of metalloporphyrins on the physical-chemical properties of petroleum fluids
4. First principle study of the surface reactivity of layered lithium oxides LiMO2 (M = Ni, Mn, Co)
5. Aggregation of Asphaltene Subfractions A1 and A2 in Different Solvents from the Perspective of Molecular Dynamics Simulations
6. Cancellation of dipole moment of models of asphaltene aggregates as a mean for their dispersion in toluene and THF calculated using molecular dynamics
7. Relating the Electrochemical Behavior of Birnessite to the Morphology and Specific Surface: Interest of Studying the Surface Reactivity
8. Composite Mn–Co electrode materials for supercapacitors: why the precursor's morphology matters!
9. First-principles study of the optical properties of BeO in its ambient and high-pressure phases
10. Ti vacancies on the (001) surface of TiS 2 detected by scanning tunneling microscopy: A combined experimental and theoretical study
11. Controlled Nanostructuration of Cobalt Oxyhydroxide Electrode Material for Hybrid Supercapacitors
12. Surface Reactivity and Surface Characterization of the Layered β(III)-CoOOH Material: an Experimental and Computational Study
13. Molecular Cartography of A1 and A2 Asphaltene Subfractions from Classical Molecular Dynamics Simulations
14. Stabilization and Improvement of Energy Storage Performance of High Mass Loading Cobalt Hydroxide Electrode by Surface Functionalization
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
19. Using computed infrared intensities for the reduction of vibrational configuration interaction bases
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
23. Theoretical study of the infrared and ultraviolet spectrum of the radical F 2CN
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]
27. 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
28. Surface Reactivity of Li2MnO3: First-Principles and Experimental Study
29. A-VCI: A flexible method to efficiently compute vibrational spectra
30. Molecular Dynamics Study of Nanoaggregation in Asphaltene Mixtures: Effects of the N, O, and S Heteroatoms
31. Investigation of the Effect of Sulfur Heteroatom on Asphaltene Aggregation
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
35. Possible Existence of a Monovalent Coordination for Nitrogen Atoms in LixPOyNz Solid Electrolyte: Modeling of X-ray Photoelectron Spectroscopy and Raman Spectra
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
39. Selective, direct detection of acetylcholine in PBS solution, with self-assembled fluorescent nano-particles: experiment and modelling
40. First-principle calculation of core level binding energies of LixPOyNz solid electrolyte
41. An ab initio Hartree-Fock study of electronic and structural properties of MgH2
42. On Discerning Intermolecular and Intramolecular Vibrations in Experimental Acene Spectra
43. Nitrile Ylides: Allenic and Propargylic Structures from Pyrazinylnitrenes. Experimental and Theoretical Characterization
44. Preface of the "Symposium on theoretical and experimental coupling: On the treatment of complex chemical systems"
45. Electronic structure of pyrite-type manganese disulphide ( p MnS 2 ) : An ab initio study
46. Iminopropadienones RN=C=C=C=O and bisiminopropadienes RN=C=C=C=NR: Matrix infrared spectra and anharmonic frequency calculations
47. On the structural, electronic and magnetic properties of MnCr2O4 spinel
48. New Investigations on the Surface Reactivity of Layered Lithium Oxides
49. Polarizabilities of carbon nanotubes: Importance of the crystalline orbitals relaxation in presence of an electric field
50. Structural, electronic, elastic, and piezoelectric properties ofα-quartz andMXO4(M=Al, Ga, Fe;X=P, As) isomorph compounds: A DFT study
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