40 results on '"Hermansson, Kersti"'
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2. Water on ceria{111}: Comparison between 23 experimental vibrational studies in the literature and new modeling
3. Toward an efficient f-in-core/f-in-valence switchable description for DFTB calculations of Ce 4f states in ceria
4. Supercooled liquid-like dynamics in water near a fully hydrated titania surface: Decoupling of rotational and translational diffusion
5. The water/ceria(111) interface: Computational overview and new structures
6. Anion-mediated electronic effects in reducible oxides: Tuning the valence band of ceria via fluorine doping
7. Maximally resolved anharmonic OH vibrational spectrum of the water/ZnO(101¯0) interface from a high-dimensional neural network potential
8. Comparing van der Waals DFT methods for water on NaCl(001) and MgO(001)
9. Fluorine impurities at CeO2(111): Effects on oxygen vacancy formation, molecular adsorption, and surface re-oxidation
10. Different structures give similar vibrational spectra: The case of OH− in aqueous solution
11. Many competing ceria (110) oxygen vacancy structures: From small to large supercells
12. SOx on ceria from adsorbed SO2
13. Al3+, Ca2+, Mg2+, and Li+ in aqueous solution: Calculated first-shell anharmonic OH vibrations at 300 K
14. Calculation of anharmonic OH phonon dispersion curves for the Mg(OH)2 crystal
15. B3LYP calculations of cerium oxides
16. Anharmonic OH vibrations in Mg(OH)2 (brucite): Two-dimensional calculations and crystal-induced blueshift
17. 2D calculation of anharmonic OH vibrations in a layered hydroxide crystal
18. Application of the method of increments to the adsorption of CO on the CeO2(110) surface
19. Oxygen vacancy formation energy in Pd-doped ceria: A DFT+U study
20. Oxygen vacancy formation for transient structures on the CeO2(110) surface at 300 and 750 K
21. Effects of Zr doping on stoichiometric and reduced ceria: A first-principles study
22. OD vibrations and hydration structure in an Al3+(aq) solution from a Car-Parrinello molecular-dynamics simulation
23. Atomic and electronic structure of unreduced and reduced CeO2 surfaces: A first-principles study
24. A combined molecular dynamics+quantum mechanics method for investigation of dynamic effects on local surface structures
25. Many-body potentials for aqueous Li+, Na+, Mg2+, and Al3+: Comparison of effective three-body potentials and polarizable models
26. Effective three-body potentials for Li+(aq) and Mg2+(aq)
27. On the nature of blueshifting hydrogen bonds: Ab initio and density functional studies of several fluoroform complexes
28. Structure and predicted near edge x-ray absorption fine structure spectra for the surface of liquid formamide from molecular-dynamics simulation
29. Host–guest interactions in an organic crystal: β-hydroquinone clathrate with Ne and HF guests
30. Molecular polarization in water chains
31. A combined molecular dynamics–ab initio study of H2 adsorption on ideal, relaxed, and temperature-reconstructed MgO(111) surfaces
32. Mechanical and molecular properties of ice VIII from crystal‐orbital ab initio calculations
33. Anab initiostudy of the OH stretching frequencies in ice II, ice VIII, and ice IX
34. Electric‐field effects on the OH vibrational frequency and infrared absorption intensity for water
35. On frequency shifts in OH stretching vibrations of hydrated cations
36. Water molecules in different crystal surroundings: Vibrational O–H frequencies from ab initio calculations
37. The OH vibrational spectrum of liquid water from combined ab initio and Monte Carlo calculations
38. Abinitiocalculations of the fundamental OH frequency of bound OH−ions
39. Many‐body effects in tetrahedral water clusters
40. The water flip barrier in the Li+HCOO−⋅H2O crystal from ab initio and molecular mechanics calculations
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