All Stories

  1. Al2O3/ZnO Heterostructure-Based Sensors for Volatile Organic Compounds in Safety Applications
  2. Density Functional Theory Study of Monoclinic FeNbO4: Bulk Properties and Water Dissociation at the (010), (011), (110), and (111) Surfaces
  3. A NIR-II-emitting gold nanocluster-based drug delivery system for smartphone-triggered photodynamic theranostics with rapid body clearance
  4. Density Functional Theory Study of Ethylene Carbonate Adsorption on the (0001) Surface of Aluminum Oxide α-Al2O3
  5. Tailoring the selectivity of ultralow-power heterojunction gas sensors by noble metal nanoparticle functionalization
  6. TiO2/Cu2O/CuO Multi-Nanolayers as Sensors for H2 and Volatile Organic Compounds: An Experimental and Theoretical Investigation
  7. Catalytic Conversion of CO and H2 into Hydrocarbons on the Cobalt Co(111) Surface: Implications for the Fischer–Tropsch Process
  8. Competitive adsorption geometries for the arsenate As(V) and phosphate P(V) oxyanions on magnetite surfaces: Experiments and theory
  9. Africa-UK Partnership for the Computer-aided Development of Sustainable Catalysts
  10. CO2 reduction to acetic acid on the greigite Fe3S4{111} surface
  11. DFT+U Study of the Electronic, Magnetic and Mechanical Properties of Co, CoO, and Co3O4
  12. The role of surface oxidation and Fe–Ni synergy in Fe–Ni–S catalysts for CO2 hydrogenation
  13. Theory: general discussion
  14. Competitive Adsorption of H2O and SO2 on Catalytic Platinum Surfaces: a Density Functional Theory Study
  15. Controlling the Lithium Intercalation Voltage in the Li(Mn1-xNix)2O4 Spinel via Tuning of the Ni Concentration: a Density Functional Theory Study
  16. Density Functional Theory Study of the Adsorption of Oxygen and Hydrogen on 3d Transition Metal Surfaces with Varying Magnetic Ordering
  17. Thermodynamics of the Atomic Distribution in Pt3Pd2, Pt2Pd3 and their Corresponding (111) Surfaces
  18. Atomistic Molecular Dynamics Simulations of Propofol and Fentanyl in Phosphatidylcholine Lipid Bilayers
  19. Interaction of SO2 with the Platinum (001), (011), and (111) Surfaces: A DFT Study
  20. Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1−xMn2O4spinel (0.000 <x< 0.375): a DFT+U-D3 study
  21. Surface functionalization of ZnO:Ag columnar thin films with AgAu and AgPt bimetallic alloy nanoparticles as an efficient pathway for highly sensitive gas discrimination and early hazard detection in batteries
  22. Interaction of H2O with the Platinum Pt (001), (011), and (111) Surfaces: A Density Functional Theory Study with Long-Range Dispersion Corrections
  23. A DFT+U study of the oxidation of cobalt nanoparticles: Implications for biomedical applications
  24. Tuning ZnO Sensors Reactivity toward Volatile Organic Compounds via Ag Doping and Nanoparticle Functionalization
  25. Thermal Properties and Segregation Behavior of Pt Nanowires Modified with Au, Ag, and Pd Atoms: A Classical Molecular Dynamics Study
  26. Mixing thermodynamics and electronic structure of the Pt1−xNix (0 ≤ x ≤ 1) bimetallic alloy
  27. Insight into the Nature of Iron Sulfide Surfaces During the Electrochemical Hydrogen Evolution and CO2 Reduction Reactions
  28. Understanding lithium manganese oxide (LiMn₂O₄) spinel as cathode material for lithium-ion battery.
  29. CO2 interaction with violarite (FeNi2S4) surfaces: a dispersion-corrected DFT study
  30. Tuning doping and surface functionalization of columnar oxide films for volatile organic compound sensing: experiments and theory
  31. Can naturally occurring iron-bearing minerals contribute to the carbon dioxide (CO2) reduction?
  32. Synthesis, Crystal Structures, and Properties of Zeolite-Like T3 (H3 O)2 [M(CN)6 ]2 ·u H2 O (T = Co, Zn; M = Ru, Os)
  33. A density functional theory study of uranium-doped thoria and uranium adatoms on the major surfaces of thorium dioxide
  34. Early Oxidation Processes on the Greigite Fe3S4(001) Surface by Water: A Density Functional Theory Study
  35. A computational study of the interaction of organic surfactants with goethite α-FeO(OH) surfaces
  36. First-principles study of the inversion thermodynamics and electronic structure ofFeM2X4(thio)spinels (M=Cr, Mn, Co, Ni;X=O, S)
  37. A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe3O4
  38. Conformational and NMR study of some furan derivatives by DFT methods
  39. A comparative DFT study of the mechanical and electronic properties of greigite Fe3S4 and magnetite Fe3O4
  40. DFT analysis of rotational barriers, 1H and 13C NMR chemical shifts in neutral and protonated furfurylidenanilines