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257 results on '"Kersti Hermansson"'

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1. Machine learning force fields for molecular liquids: Ethylene Carbonate/Ethyl Methyl Carbonate binary solvent

2. A New Mars‐van Krevelen Mechanism for CO Oxidation on a Ti‐Decorated MXene

3. Reducing training data needs with minimal multilevel machine learning (M3L)

4. Screen-printed electrode as a cost-effective and miniaturized analytical tool for corrosion monitoring of reinforced concrete

5. STM Images of Anionic Defects at CeO2(111)—A Theoretical Perspective

6. Multiscale Modeling of Agglomerated Ceria Nanoparticles: Interface Stability and Oxygen Vacancy Formation

9. Machine Learning Force Field for Molecular Liquids: EC/EMC Binary Solvent

10. Predicting Frequency from the External Chemical Environment: OH Vibrations on Hydrated and Hydroxylated Surfaces

11. Regulation of CO oxidation with Pd additives on Nb2CO2 MXene

12. Oxygen chemistry of halogen-doped CeO2(111)

13. Simulated temperature programmed desorption experiments for nanoceria powders

14. Tuning the ORR activity of Pt-based Ti2CO2 MXenes by varying the atomic cluster size and doping with metals

15. Hydrophobic signature on TiO2 nanoparticles in liquid water

16. A Roadmap for Transforming Research to Invent the Batteries of the Future Designed within the European Large Scale Research Initiative BATTERY 2030+

17. Toward an efficient f-in-core/f-in-valence switchable description for DFTB calculations of Ce 4f states in ceria

19. Adsorption Free Energy of Glycine on TiO2 in Water from First Principles Simulations and Electrochemical Impedance Spectroscopy

20. Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO

21. Vertical-flow paper sensor for on-site and prompt evaluation of chloride contamination in concrete structures

22. Oxygen chemistry of halogen-doped CeO

23. Supercooled liquid-like dynamics in water near a fully hydrated titania surface: Decoupling of rotational and translational diffusion

24. Implications of the BATTERY 2030+ AI-assisted toolkit on future low-TRL battery discoveries and chemistries

25. Thermodynamics of dissociated water motifs at oxide-bulk water interfaces: the TiO2 anatase (0 0 1) case

26. Data Management Plans:the Importance of Data Management in the BIG‐MAP Project

27. Modelling Bulk Electrolytes and Electrolyte Interfaces with Atomistic Machine Learning

28. Tuning the ORR activity of Pt-based Ti

29. Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions

30. Lignin Intermediates on Palladium : Insights into Keto-Enol Tautomerization from Theoretical Modelling

31. The water/ceria(111) interface : Computational overview and new structures

32. A Paper-based potentiometric sensor for solid samples: corrosion evaluation of reinforcements embedded in concrete structures as a case study

33. Indirect-to-Direct Band Gap Transition of Si Nanosheets: Effect of Biaxial Strain

34. How can we detect hydrogen bond local cooperativity in liquid water: A simulation study

35. CO2 Hydration Shell Structure and Transformation

36. DFT-based Monte Carlo Simulations of Impurity Clustering at CeO2(111)

37. European Materials Modelling Council

38. Identification of High‐Performance Single‐Atom MXenes Catalysts for Low‐Temperature CO Oxidation

39. Screen-printed electrode as a cost-effective and miniaturized analytical tool for corrosion monitoring of reinforced concrete

40. Anion-mediated electronic effects in reducible oxides: Tuning the valence band of ceria via fluorine doping

42. Detecting Important Intermediates in Pd Catalyzed Depolymerization of a Lignin Model Compound by a Combination of DFT Calculations and Constrained Minima Hopping

43. Screened hybrid functionals applied to ceria: Effect of Fock exchange

44. Dynamical and Structural Characterization of the Adsorption of Fluorinated Alkane Chains onto CeO2

45. Fifty Shades of Water: Benchmarking DFT Functionals against Experimental Data for Ionic Crystalline Hydrates

46. Red-shifting and blue-shifting OH groups on metal oxide surfaces : towards a unified picture

47. Hydrogen-Bond Relations for Surface OH Species

48. ReaxFF Force-Field for Ceria Bulk, Surfaces, and Nanoparticles

49. Simulation of IRRAS Spectra for Molecules on Oxide Surfaces: CO on TiO2(110)

50. Water-Induced Oxidation and Dissociation of Small Cu Clusters on ZnO(101̅0)

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