63 results on '"Bouteiller, Y."'
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2. The vibrational spectrum of the water dimer: Comparison between anharmonic ab initio calculations and neon matrix infrared data between 14,000 and 90cm−1
3. Identification of two quanta simultaneous vibrational transitions in the dimer water trapped in inert matrices
4. ChemInform Abstract: The Vibrational Spectrum of Isolated AlH- 4: An IR Matrix Isolation and ab initio Study.
5. Determination of vibrational parameters of methanol from matrix-isolation infrared spectroscopy and ab initio calculations. Part 2 – Theoretical treatment including a perturbative approach of the resonances within the methyl group
6. Determination of vibrational parameters of methanol from matrix-isolation infrared spectroscopy and ab initio calculations. Part 1 – Spectral analysis in the domain 11000–200cm−1
7. Infrared spectra calculated by quantum chemistry with anharmonic corrections: Application to hydrogen-bonded complexes of nitric acid with various bases
8. The vibrational spectrum of (H2O)2: comparison between anharmonic ab initio calculations and neon matrix infrared data between 9000 and 90 cm−1
9. Long-Range Electron Binding to Quadrupolar Molecules
10. Are the modified hybrid functional predictions reliable for the PH3–HF hydrogen bonded system?
11. Critical analysis of the calculated frequency shifts of hydrogen-bonded complexes
12. Methanol-acetonitrile complexes trapped in argon and nitrogen matrices: Infrared induced isomerization and theoretical calculations
13. Matrix isolation infrared spectroscopy and DFT calculations of complexes between water and nitrogen
14. Rotational Isomerism of Ethanol and Matrix Isolation Infrared Spectroscopy
15. Valence and Dipole Binding of Electrons to Uracil
16. Electronic and vibrational study of the Li2CO complex using density functional theory
17. Methodological study of Becke3-LYP density functional adapted to the determination of accurate infrared signature for hydrogen-bonded complexes
18. Infrared photoisomerization of the methanol dimer trapped in argon matrix: monochromatic irradiation experiments and DFT calculations
19. Rigid or floppy water-containing dipole-bound dimer anions
20. Excess Electrons in Polar Cluster Anions.
21. Structure and intermolecular motions of the water dimer anion
22. Influence of electron correlation effects on calculated properties and vibrational spectra of FF ⋯ NH3 and FCl ⋯ NH3 charge transfer complexes
23. Bonding, Electronic, and Vibrational Analysis of the Al−C2H4Complex Using Density Functional Theory and Topological Method (ELF)
24. A density functional study of M–C2H4 complexes (M=Li, Na, K): Singularity of the Li atom
25. A density functional theory study of the alkali metal atom–carbon monoxide interactions: Singularity of the Li atom
26. Theoretical electronic and vibrational study of AlCO and Al(CO)2 using density functional theory
27. van der Waals complexes between COCl2, COFCl, COF2, and chlorine molecule: An infrared matrix isolation and ab initio study
28. The water-methanol complexes. Matrix induced structural conversion of the 1-1 species
29. Theoretical electronic and vibrational study of COFCl:Cl2, COF2:Cl2 and COCl2:Cl2 Van-der-Waals complexes
30. Aluminium, gallium and indium trihydrides. an IR matrix isolation and ab initio study
31. Aluminium, gallium and indium dihydrides. An IR matrix isolation and ab initio study
32. New theoretical interpretation of acetone—FX (X = H, D) infrared spectrum in the gas phase
33. The water–methanol complexes. I. A matrix isolation study and an ab initio calculation on the 1‐1 species
34. Structural model of CO dissociation on Pd particles
35. Basis set superposition error effects on νFX, νFX…N stretching modes of hydrogen-bonded systems FX…NCH (X=H, D)
36. Ab initio study of proton transfer between methylnitroamine and trimethylamine
37. Ab initio study of the structure, cooperativity, and vibrational properties of the H2O: (HF)2 hydrogen bonded complex
38. Theoretical interpretation of acetone–HF infrared spectrum in the gas phase
39. Extended Gaussian-type valence basis sets for calculations involving nonempirical core pseudopotentials. II. PS-21 G Basis for Li to Ca and Ga to Kr atoms
40. Basis set superposition error effects on electronic and νFX, νF⋅⋅⋅N stretching modes of hydrogen bonded systems FX⋅⋅⋅NCX (X=H,D)
41. Density functional calculation of the vibrational stretching mode of CO coadsorbed with ammonia on palladium clusters
42. Ab initio study of the infrared photoconversion in the water-hydrogen iodide system
43. Theoretical vibrational study of FX...NH3 (X=H, D, Li) complexes
44. Structure and vibrational properties of water hydrogen halide complexes
45. Theoretical vibrational study of the hydrogen-bonded complex FXF− (X=H OR D)
46. Ab initio calculations of potential barbiers for ionic conductivity of the β-PbF2 compound
47. Calcul théorique de la chaleur spécifique Cp du composé SrCl2
48. Determination of structural and vibrational properties of some lead compounds by pseudo-potential methods
49. Theoretical study of hydrogen-bonded complexes in the gas phase: spectra of FH⋯O(CH3)2, FH⋯O(C2H5)2 and their deuterated analogues. Reconstruction of the first overtone
50. A theoretical investigation of the electronic structure and some thermodynamic properties of β-PbF2
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