59 results on '"Pettersson, Lars G. M."'
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2. Radial distribution functions of water: Models vs experiments
3. A proposal for the structure of high- and low-density fluctuations in liquid water
4. Translational and rotational dynamics of high and low density TIP4P/2005 water
5. X-ray absorption spectrum simulations of hexagonal ice
6. Atom-specific activation in CO oxidation
7. Relationship between x-ray emission and absorption spectroscopy and the local H-bond environment in water
8. The temperature dependence of intermediate range oxygen-oxygen correlations in liquid water
9. Evaporative cooling of microscopic water droplets in vacuo: Molecular dynamics simulations and kinetic gas theory
10. X-ray emission spectroscopy of bulk liquid water in “no-man’s land”
11. Comparison of x-ray absorption spectra between water and ice: New ice data with low pre-edge absorption cross-section
12. A different view of structure-making and structure-breaking in alkali halide aqueous solutions through x-ray absorption spectroscopy
13. Solvation structures of protons and hydroxide ions in water
14. Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range
15. Microscopic probing of the size dependence in hydrophobic solvation
16. Polarization dependent resonant x-ray emission spectroscopy of D2O and H2O water: Assignment of the local molecular orbital symmetry
17. X-ray Raman scattering provides evidence for interfacial acetonitrile-water dipole interactions in aqueous solutions
18. Increased fraction of low-density structures in aqueous solutions of fluoride
19. The structure of water in the hydration shell of cations from x-ray Raman and small angle x-ray scattering measurements
20. Oxygen-oxygen correlations in liquid water: Addressing the discrepancy between diffraction and extended x-ray absorption fine-structure using a novel multiple-data set fitting technique
21. Assessing the electric-field approximation to IR and Raman spectra of dilute HOD in D2O
22. Increased fraction of weakened hydrogen bonds of water in aerosol OT reverse micelles
23. Theoretical Electric Dipole Moments and Dissociation Energies for the Ground States of GaH-BrH
24. Diffraction and IR/Raman data do not prove tetrahedral water
25. Are recent water models obtained by fitting diffraction data consistent with infrared/Raman and x-ray absorption spectra?
26. The local structure of protonated water from x-ray absorption and density functional theory
27. Theoretical study of ion desorption from poly-(methyl methacrylate) and poly-(isopropenyl acetate) thin films through core excitation
28. Auger decay calculations with core-hole excited-state molecular-dynamics simulations of water
29. X-ray absorption spectra of water within a plane-wave Car-Parrinello molecular dynamics framework
30. Functional dependence of core-excitation energies
31. Spin uncoupling in surface chemisorption of unsaturated hydrocarbons
32. Comparing ab initio computed energetics with thermal experiments in surface science: CO/MgO(001)
33. Calculation of NEXAFS spectra for surface–adsorbates: Hydroxyl on Cu(111)
34. Near-edge core photoabsorption in polyenes
35. On the accuracy of gradient corrected density functional methods for transition metal complexes
36. Bonding between CO and the MgO(001) surface: A modified picture
37. Franck–Condon factors for photodetachment from LiO−, NaO−, and KO−
38. Ab initio model potential study of pressure effects on K2NaGaF6:Cr3+
39. Core correlation and the binding energy of Sc2
40. A theoretical study of atomic fluorine chemisorption on the Ni(100) surface
41. Core–valence correlation effects using approximate operators
42. On the character of the O2+2A 3∑+u state
43. The effects of core (3d) correlation on chemisorption
44. On the dissociation energy of Mg2
45. Effective core potential parameters for first‐ and second‐row atoms
46. The structure of small metal clusters
47. Theoretical spectroscopic parameters for the low‐lying states of the second‐row transition metal hydrides
48. The bonding in FeN2, FeCO, and Fe2N2: Model systems for side-on bonding of CO and N2
49. On the bond distance in methane
50. Positive ions of the first‐ and second‐row transition metal hydrides
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