All Stories

  1. Diffusion- and reaction-limited cluster aggregation revisited
  2. Diffusion-Limited Cluster Aggregation: Impact of Rotational Diffusion
  3. Surface-Charge Dependent Orientation of Water at the Interface of a Gold Electrode: A Cluster Study
  4. Two-Dimensional Phosphorus Carbide Polymorphs: Influence of Structural Motifs on the Band Gap
  5. Charge Transfer Variability in Misfit Layer Compounds: Comparison of SnS-SnS2 and LaS-TaS2
  6. Detecting and Quantifying Geometric Features in Large Series of Cluster Structures
  7. Tubular structures from the LnS–TaS2 (Ln = La, Ce, Nd, Ho, Er) and LaSe–TaSe2 misfit layered compounds
  8. pH and concentration dependence of the optical properties of thiol-capped CdTe nanocrystals in water and D2O
  9. Enhanced proton-transfer activity in imidazole@MIL-53(Al) systems revealed by molecular-dynamics simulations
  10. Effect of Surface Properties on the Microstructure, Thermal, and Colloidal Stability of VB2 Nanoparticles
  11. Molecular simulation on carbon dioxide fixation routes towards synthesis of precursors for innovative urethanes
  12. Optics, Mechanics, and Energetics of Two-Dimensional MoS2 Nanostructures from a Theoretical Perspective
  13. Two-dimensional and tubular structures of misfit compounds: Structural and electronic properties
  14. Is MoS2a robust material for 2D electronics?
  15. Optical Properties of Triangular Molybdenum Disulfide Nanoflakes
  16. Tetrahedral Amorphous Carbon Coatings for Friction Reduction of the Valve Train in Internal Combustion Engines
  17. Proton Conduction in a MIL-53(Al) Metal–Organic Framework: Confinement versus Host/Guest Interaction
  18. Stretching and breaking of monolayer MoS 2 —an atomistic simulation
  19. Combined SnS@SnS2double layers: charge transfer and electronic structure
  20. Photoexcitation in Dimers of Coumarin and 6-Alkylcoumarins
  21. Intramolecular Polarization Induces Electron–Hole Charge Separation in Light-Harvesting Molecular Triads
  22. Experimental and theoretical investigations of the ligand structure of water-soluble CdTe nanocrystals
  23. Theoretical Study of the Mechanical Behavior of Individual TiS2 and MoS2 Nanotubes
  24. Materials for Lithium Ion Batteries: Challenges for Numerical Simulations
  25. Density-functional tight binding-an approximate density-functional theory method
  26. Electronic-structure calculations of large cadmium chalcogenide nanoparticles
  27. Optical Excitations in CdSe/CdS Core–Shell Nanoparticles
  28. Structural and Electronic Properties of Helical TiS2 Nanotubes Studied with Objective Molecular Dynamics
  29. Experimental, finite element, and density-functional theory study of inorganic nanotube compression
  30. Preconditioning immobilized imidazole arrays for optimal proton-transfer feasibility
  31. Single-wall-carbon-nanotube/single-carbon-chain molecular junctions
  32. Aspects of the Proton Transfer in Liquid Phosphonic Acid
  33. The influence of C2 dimers on the stability of TimCn metcar clusters
  34. Adsorption of phosphonic and ethylphosphonic acid on aluminum oxide surfaces
  35. Theoretical Studies of Structural, Energetic, and Electronic Properties of Clusters
  36. Photoabsorption in sodium clusters on the basis of time-dependent density-functional theory
  37. Properties of the phosphonic-acid molecule and the proton transfer in the phosphonic-acid dimer
  38. Optical Excitations in Cadmium Sulfide Nanoparticles
  39. Size-dependent structural and electronic properties of Tinclusters (n≤100)
  40. Compton Profiles of Hydrated Na+and F-Ions
  41. The Effects of Organisation, Embedding and Surfactants on the Properties of Cadmium Chalcogenide (CdS, CdSe and CdS/CdSe) Semiconductor Nanoparticles
  42. Genetic-algorithms search for global minima of aluminum clusters using a Sutton-Chen potential
  43. Optical Properties of Cadmium Sulfide Clusters
  44. Stability and bandgap of semiconductor clusters
  45. Structural and electronic properties of small titanium–carbon clusters (metcars)
  46. Structural and Electronic Properties of Cadmium Sulfide Clusters
  47. Ethyl 3-Hydroxybenzo[b]furan-2-carboxylate