43 results on '"Baraille, Isabelle"'
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2. Cancellation of dipole moment of models of asphaltene aggregates as a mean for their dispersion in toluene and THF calculated using molecular dynamics
3. Relating the Electrochemical Behavior of Birnessite to the Morphology and Specific Surface: Interest of Studying the Surface Reactivity
4. Composite Mn–Co electrode materials for supercapacitors: why the precursor's morphology matters!
5. Controlled Nanostructuration of Cobalt Oxyhydroxide Electrode Material for Hybrid Supercapacitors
6. Surface Reactivity and Surface Characterization of the Layered β(III)-CoOOH Material: an Experimental and Computational Study
7. Surface reactivity of Li2MnO3: Structural and morphological impact
8. Molecular Cartography of A1 and A2 Asphaltene Subfractions from Classical Molecular Dynamics Simulations
9. Stabilization and Improvement of Energy Storage Performance of High Mass Loading Cobalt Hydroxide Electrode by Surface Functionalization
10. A new fluorescent hemicryptophane for acetylcholine recognition with an unusual recognition mode
11. Using computed infrared intensities for the reduction of vibrational configuration interaction bases
12. 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
13. Surface Reactivity of Li2MnO3: First-Principles and Experimental Study
14. A-VCI: A flexible method to efficiently compute vibrational spectra
15. The role of metalloporphyrins on the physical-chemical properties of petroleum fluids
16. First principle study of the surface reactivity of layered lithium oxides LiMO2 (M = Ni, Mn, Co)
17. Molecular Dynamics Study of Nanoaggregation in Asphaltene Mixtures: Effects of the N, O, and S Heteroatoms
18. Adaptive vibrational configuration interaction (A-VCI): A posteriori error estimation to efficiently compute anharmonic IR spectra
19. Investigation of the Effect of Sulfur Heteroatom on Asphaltene Aggregation
20. Possible Existence of a Monovalent Coordination for Nitrogen Atoms in LixPOyNz Solid Electrolyte: Modeling of X-ray Photoelectron Spectroscopy and Raman Spectra
21. Selective, direct detection of acetylcholine in PBS solution, with self-assembled fluorescent nano-particles: experiment and modelling
22. First-principle calculation of core level binding energies of LixPOyNz solid electrolyte
23. On Discerning Intermolecular and Intramolecular Vibrations in Experimental Acene Spectra
24. Nitrile Ylides: Allenic and Propargylic Structures from Pyrazinylnitrenes. Experimental and Theoretical Characterization
25. Preface of the "Symposium on theoretical and experimental coupling: On the treatment of complex chemical systems"
26. Iminopropadienones RN=C=C=C=O and bisiminopropadienes RN=C=C=C=NR: Matrix infrared spectra and anharmonic frequency calculations
27. New Investigations on the Surface Reactivity of Layered Lithium Oxides
28. Brillouin Spectroscopy, Calculated Elastic and Bond Properties of GaAsO4
29. Polarizabilities of carbon nanotubes: Importance of the crystalline orbitals relaxation in presence of an electric field
30. Host and adsorbate dynamics in silicates with flexible frameworks: Empirical force field simulation of water in silicalite
31. Structural, electronic, elastic, and piezoelectric properties ofα-quartz andMXO4(M=Al, Ga, Fe;X=P, As) isomorph compounds: A DFT study
32. Response of low quartzSiO2to the presence of an external static electric field: A density functional theory study
33. First-principles study of the optical properties of BeO in its ambient and high-pressure phases
34. Possible Artifacts of Fluorescence of Dyes in Concentrated Materials: Comment on “Highly Fluorescent Rhodamine B Nanoparticles Entrapped in Hybrid Glasses”
35. Ti vacancies on the (001) surface of TiS2 detected by scanning tunneling microscopy: A combined experimental and theoretical study
36. First-principles study of the structural, electronic, and optical properties ofGa2O3in its monoclinic and hexagonal phases
37. Ab initio calculation of the nonlinear susceptibility χ(2) of a crystal surface
38. Theoretical study of the infrared and ultraviolet spectrum of the radical F2CN
39. Electronic structure of pyrite-type manganese disulphide(pMnS2): Anab initiostudy
40. Ab initio calculation of the electronic spectrum and ionization potentials of hydrazine
41. Interstitial Orbitals for Simple Metals: 2D Systems
42. An ab initio Hartree—Fock study of electronic and structural properties of MgH2
43. Calculation of the low-temperature lattice specific heats of Al—Be and Al—Mg alloys
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