172 results on '"Bouteiller, Y."'
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2. Identification of two quanta simultaneous vibrational transitions in the dimer water trapped in inert matrices
3. 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
4. Determination of vibrational parameters of methanol from matrix-isolation infrared spectroscopy and ab initio calculations. Part 1 – Spectral analysis in the domain 11 000–200 cm −1
5. Infrared spectra calculated by quantum chemistry with anharmonic corrections: Application to hydrogen-bonded complexes of nitric acid with various bases
6. Rigid or floppy water-containing dipole-bound dimer anions
7. Rotational isomerism of ethanol and matrix isolation infrared spectroscopy
8. Valence and dipole binding of electrons to uracil
9. The vibrational spectrum of (H 2O) 2: comparison between anharmonic ab initio calculations and neon matrix infrared data between 9000 and 90 cm −1
10. Rigid or floppy water-containing dipole-bound dimer anions
11. Structural model of CO dissociation on Pd particles
12. Methanol-acetonitrile complexes trapped in argon and nitrogen matrices: Infrared induced...
13. Critical analysis of the calculated frequency shifts of hydrogen-bonded complexes.
14. Calculation of electronic affinity and vertical detachment energy of the water dimer complex....
15. Structure and intermolecular motions of the water dimer anion.
16. A density functional theory study of the alkali metal atom–carbon monoxide interactions: Singularity of the Li atom.
17. van der Waals complexes between COCl2, COFCl, COF2, and chlorine molecule: An infrared matrix isolation and ab initio study.
18. The water–methanol complexes. I. A matrix isolation study and an ab initio calculation on the 1-1 species.
19. Theoretical interpretation of acetone–HF infrared spectrum in the gas phase.
20. Basis set superposition error effects on electronic and νFX, νF···N stretching modes of hydrogen bonded systems FX···NCX (X=H,D).
21. Theoretical vibrational study of FX...NH3 (X=H, D, Li) complexes.
22. Theoretical vibrational study of the FX···O(CH3)2 hydrogen-bonded complex.
23. A density functional study of M–C2H4 complexes (M=Li, Na, K): Singularity of the Li atom.
24. Ab initio study of the structure, cooperativity, and vibrational properties of the H2O: (HF)2 hydrogen bonded complex.
25. Structure and vibrational properties of water hydrogen halide complexes.
26. Theoretical study of H2O-HF and H2O-HCl: Comparison with experiment.
27. On the basis set superposition error in potential surface investigations. I. Hydrogen-bonded complexes with standard basis set functions.
28. Theoretical electronic plus vibrational investigation of some hydrogen-bonded complexes. I. Stretching cubic and quartic force constants of FH···OH2.
29. ChemInform Abstract: The Vibrational Spectrum of Isolated AlH- 4: An IR Matrix Isolation and ab initio Study.
30. 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
31. The vibrational spectrum of (H2O)2: comparison between anharmonic ab initio calculations and neon matrix infrared data between 9000 and 90 cm−1
32. Long-Range Electron Binding to Quadrupolar Molecules
33. Are the modified hybrid functional predictions reliable for the PH3–HF hydrogen bonded system?
34. Matrix isolation infrared spectroscopy and DFT calculations of complexes between water and nitrogen
35. Electronic and vibrational study of the Li2CO complex using density functional theory
36. Methodological study of Becke3-LYP density functional adapted to the determination of accurate infrared signature for hydrogen-bonded complexes
37. Infrared photoisomerization of the methanol dimer trapped in argon matrix: monochromatic irradiation experiments and DFT calculations
38. Excess Electrons in Polar Cluster Anions.
39. Influence of electron correlation effects on calculated properties and vibrational spectra of FF ⋯ NH3 and FCl ⋯ NH3 charge transfer complexes
40. Bonding, Electronic, and Vibrational Analysis of the Al−C2H4Complex Using Density Functional Theory and Topological Method (ELF)
41. Theoretical electronic and vibrational study of AlCO and Al(CO)2 using density functional theory
42. The water-methanol complexes. Matrix induced structural conversion of the 1-1 species
43. Theoretical electronic and vibrational study of COFCl:Cl2, COF2:Cl2 and COCl2:Cl2 Van-der-Waals complexes
44. Aluminium, gallium and indium trihydrides. an IR matrix isolation and ab initio study
45. Aluminium, gallium and indium dihydrides. An IR matrix isolation and ab initio study
46. New theoretical interpretation of acetone—FX (X = H, D) infrared spectrum in the gas phase
47. Basis set superposition error effects on νFX, νFX…N stretching modes of hydrogen-bonded systems FX…NCH (X=H, D)
48. Ab initio study of proton transfer between methylnitroamine and trimethylamine
49. 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
50. Density functional calculation of the vibrational stretching mode of CO coadsorbed with ammonia on palladium clusters
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