202 results on '"DI VALENTIN, Cristiana"'
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2. Vitamin C Affinity to TiO2 Nanotubes: A Computational Study by Hybrid Density Functional Theory Calculations
3. Insights into the active nickel centers embedded in graphitic carbon nitride for the oxygen evolution reaction
4. Mechanism of RGD-conjugated nanodevice binding to its target protein integrin αVβ3 by atomistic molecular dynamics and machine learning
5. Molecular Dynamics for the Optimal Design of Functionalized Nanodevices to Target Folate Receptors on Tumor Cells
6. Exploring spin states by hybrid functional methods to define correct trends in electrocatalytic activity of SACs embedded in N-doped graphene
7. Mechanism of sustainable photocatalysis based on doped-titanium dioxide nanoparticles for UV to visible light induced PET-RAFT photo-polymerization
8. Modeling Zeta Potential for Nanoparticles in Solution: Water Flexibility Matters
9. Electronic States in Pure and Doped AnataseTiO 2: A Theoretical Perspective
10. Chemistry of the Interaction and Retention of TcVII and TcIV Species at the Fe3O4(001) Surface
11. Improving the Oxygen Evolution Reaction on Fe3O4(001) with Single-Atom Catalysts
12. Adsorption and Inactivation of SARS-CoV-2 on the Surface of Anatase TiO2(101)
13. Formation of diphenyl-bipyridine units by surface assisted cross coupling in Pd-cyclometalled complexes
14. Trends in excitonic, vibrational and polaronic properties of graphitic carbon nitride polymorphs
15. Corrigendum to “Well-ordered surface metal atoms complexation by deposition of Pd cyclometallated compounds on Ag (1 1 0)” [Appl. Surf. Sci. 606 (2022) 154960]
16. Well-ordered surface metal atoms complexation by deposition of Pd cyclometallated compounds on Ag (1 1 0)
17. Molecular dynamics simulations of cRGD-conjugated PEGylated TiO2 nanoparticles for targeted photodynamic therapy
18. Effect of Surface Functionalization on the Magnetization of Fe3O4 Nanoparticles by Hybrid Density Functional Theory Calculations
19. Tuning the electron injection mechanism by changing the adsorption mode: the case study of Alizarin on TiO2
20. Pushing Down the Limit of NH3 Detection of Graphene-Based Chemiresistive Sensors through Functionalization by Thermally Activated Tetrazoles Dimerization
21. Binding group of oligonucleotides on TiO2 surfaces: Phosphate anions or nucleobases?
22. Molecular dynamics simulations of doxorubicin in sphingomyelin-based lipid membranes
23. π-Orbital mediated charge transfer channels in a monolayer Gr–NiPc heterointerface unveiled by soft X-ray electron spectroscopies and DFT calculations
24. Well-Ordered Surface Metal Atoms Complexation by Deposition of Pd Cyclometallated Compounds on Ag (110)
25. Multi-scale modeling of folic acid-functionalized TiO2 nanoparticles for active targeting of tumor cells
26. Formation of Diphenyl-Bipyridine Units by Surface Assisted Cross Coupling in Pd-Cyclometalled Complexes
27. Effect of dopamine-functionalization, charge and pH on protein corona formation around TiO2 nanoparticles
28. Gas Sensing by Metal and Nonmetal Co-Doped Graphene on a Ni Substrate
29. New Insights into Crystal Defects, Oxygen Vacancies, and Phase Transition of Ir-TiO2
30. Operando visualization of the hydrogen evolution reaction with atomic-scale precision at different metal–graphene interfaces
31. Ab-Initio Spectroscopic Characterization of Melem-Based Graphitic Carbon Nitride Polymorphs
32. Copper single-atoms embedded in 2D graphitic carbon nitride for the CO2 reduction
33. Tuning graphene doping by carbon monoxide intercalation at the Ni(111) interface
34. Single Atom Catalysts (SAC) trapped in defective and nitrogen-doped graphene supported on metal substrates
35. Absorption mechanism of dopamine/DOPAC-modified TiO2 nanoparticles by time-dependent density functional theory calculations
36. Parametrization of the Fe–Owater cross-interaction for a more accurate Fe3O4/water interface model and its application to a spherical Fe3O4 nanoparticle of realistic size
37. Exploring the drug loading mechanism of photoactive inorganic nanocarriers through molecular dynamics simulations
38. Multiscale simulations of the hydration shells surrounding spherical Fe3O4nanoparticles and effect on magnetic properties
39. “Inside out” growth method for high-quality nitrogen-doped graphene
40. Reactive molecular dynamics simulations of hydration shells surrounding spherical TiO2nanoparticles: implications for proton-transfer reactions
41. Can Single Metal Atoms Trapped in Defective h-BN/Cu(111) Improve Electrocatalysis of the H2 Evolution Reaction?
42. Mechanism of CO Intercalation through the Graphene/Ni(111) Interface and Effect of Doping
43. Dopamine-Decorated TiO2 Nanoparticles in Water: A QM/MM vs an MM Description
44. Insight into the Na adsorption on WSe2xS2(1−x) monolayers: a hybrid functional investigation
45. Insight into the interface between Fe3O4 (001) surface and water overlayers through multiscale molecular dynamics simulations
46. Mechanism of Olefin Epoxidation by Transition Metal Peroxo Compounds
47. TETT-functionalized TiO2 nanoparticles for DOX loading: a quantum mechanical study at the atomic scale
48. Impact of surface curvature, grafting density and solvent type on the PEGylation of titanium dioxide nanoparticles
49. Shaping Magnetite Nanoparticles from First Principles
50. Understanding the Influence of Cation Doping on the Surface Chemistry of NaTaO3 from First Principles
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