61 results on '"Hermansson, Kersti"'
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2. A Polarizable Valence Electron Density Based Force Field for High-Energy Interactions between Atoms and Molecules
3. A Simple Electron-Density Based Force Field Model for High-Energy Interactions between Atoms and Molecules
4. Evolutionary Monte Carlo of QM Properties in Chemical Space: Electrolyte Design
5. A Simple Electron-Density Based Force Field Model for High-Energy Interactions between Atoms and Molecules
6. A Simple Electron-Density Based Force Field Model for High-Energy Interactions between Atoms and Molecules
7. Water in Crystals: A Database for ML and a Knowledge Base for Vibrational Prediction
8. Machine Learning Force Field for Molecular Liquids: EC/EMC Binary Solvent
9. Predicting Frequency from the External Chemical Environment: OH Vibrations on Hydrated and Hydroxylated Surfaces
10. Hydrophobic signature on TiO2 nanoparticles in liquid water
11. Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO2
12. Vertical-Flow Paper Sensor for On-Site and Prompt Evaluation of Chloride Contamination in Concrete Structures
13. Space-Resolved OH Vibrational Spectra of the Hydration Shell around CO2
14. Vertical-Flow Paper Sensor for On-Site and Prompt Evaluation of Chloride Contamination in Concrete Structures
15. Fifty Shades of Water: Benchmarking DFT Functionals against Experimental Data for Ionic Crystalline Hydrates
16. Dynamical and Structural Characterization of the Adsorption of Fluorinated Alkane Chains onto CeO2
17. Indirect-to-Direct Band Gap Transition of Si Nanosheets: Effect of Biaxial Strain
18. Hydrogen-Bond Relations for Surface OH Species
19. DFT-based Monte Carlo Simulations of Impurity Clustering at CeO2(111)
20. CO2 Hydration Shell Structure and Transformation
21. Interaction Energies in Complexes of Zn and Amino Acids: A Comparison of Ab Initio and Force Field Based Calculations
22. Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Parameters for Ceria in 0D to 3D
23. Detecting Important Intermediates in Pd Catalyzed Depolymerization of a Lignin Model Compound by a Combination of DFT Calculations and Constrained Minima Hopping
24. ReaxFF Force-Field for Ceria Bulk, Surfaces, and Nanoparticles
25. Simulation of IRRAS Spectra for Molecules on Oxide Surfaces: CO on TiO2(110)
26. Water-Induced Oxidation and Dissociation of Small Cu Clusters on ZnO(101̅0)
27. Sulfidation and Sulfur Recovery from SO2 over Ceria
28. Formic Acid on TiO2–x (110): Dissociation, Motion, and Vacancy Healing
29. Small Cu Clusters Adsorbed on ZnO(101̅0) Show Even–Odd Alternations in Stability and Charge Transfer
30. Band-Filling Correction Method for Accurate Adsorption Energy Calculations: A Cu/ZnO Case Study
31. Supercharged Low-Temperature Oxygen Storage Capacity of Ceria at the Nanoscale
32. Sulfidation of Ceria Surfaces from Sulfur and Sulfur Diffusion
33. Investigation of Vibrational Modes and Phonon Density of States in ZnO Quantum Dots
34. Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide−Water Interface
35. Structure and Dynamics of Water Dangling OH Bonds in Hydrophobic Hydration Shells. Comparison of Simulation and Experiment
36. Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases
37. Physisorbed, Chemisorbed, and Oxidized CO on Highly Active Cu−CeO2(111)
38. Origin of the OH Vibrational Blue Shift in the LiOH Crystal
39. Car−Parrinello Molecular Dynamics Simulation of Fe3+(aq)
40. Using MD Snapshots in ab Initio and DFT Calculations: OH Vibrations in the First Hydration Shell around Li+(aq)
41. Molecular Dynamics Simulation of Fe2+(aq) and Fe3+(aq)
42. Characterization of the Metal−Ceramic Bonding in the Ag/MgO(001) Interface from ab Initio Calculations
43. Rate and Mechanisms for Water Exchange around Li+(aq) from MD Simulations
44. Blue-Shifting Hydrogen Bonds
45. Hydration of the Calcium Ion. An EXAFS, Large-Angle X-ray Scattering, and Molecular Dynamics Simulation Study
46. Model Extended X-ray Absorption Fine Structure (EXAFS) Spectra from Molecular Dynamics Data for Ca2+ and Al3+ Aqueous Solutions
47. o-, m-, and p-Carboranes and Their Anions: Ab Initio Calculations of Structures, Electron Affinities, and Acidities
48. Structure and Electronic Properties of Ca-Doped CeO2 and Implications on Catalytic Activity: An Experimental and Theoretical Study
49. Water Exchange around Li+ and Na+ in LiCl(aq) and NaCl(aq) from MD Simulations
50. Representation of Intermolecular Potential Functions by Neural Networks
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