All Stories

  1. From defects to devices: Design guidelines for high-performance diamond-based solar cells and single-dopant diodes
  2. Vibration-induced dynamic structural superlubricity on MoS 2 /Au(111) under ultrahigh vacuum
  3. Microscopic contributions to the deviation from Amontons friction law
  4. Ab initio study on photocatalytic properties of PtSSe–WXY Janus heterostructures
  5. Elements of Atomistic Simulations
  6. From Defects to Devices: Design Guidelines for High-Performance Diamond-Based Solar Cells and Single-Dopant Diodes
  7. Suitable boron-doped graphene substrate for glucose Raman signal enhancement
  8. Superlubricity of Borophene: Tribological Properties in Comparison to hBN
  9. Engineering defect clustering in diamond-based materials for technological applications via quantum mechanical descriptors
  10. Author Correction: Face-centered cubic carbon as a fourth basic carbon allotrope with properties of intrinsic semiconductors and ultra-wide bandgap
  11. Design rules for doped transition metal dichalcogenides heterostructures
  12. Bismuth oxyiodide as a highly efficient room temperature NOx gas sensor: Role of surface orientations on sensing performance
  13. Normal Dynamics: Molecular Dynamics in the reciprocal space
  14. Face-centered cubic carbon as a fourth basic carbon allotrope with properties of intrinsic semiconductors and ultra-wide bandgap
  15. Formation of ethane by activation of methane on B, N co-doped graphene surface decorated by Ir13 cluster: A first principle study
  16. Charge-induced ultralow friction between graphite and atomically flat surfaces
  17. First-principles guidelines to select promising van der Waals materials for hybrid photovoltaic–triboelectric nanogenerators
  18. First principles study of photocatalytic activity in ZnO-Janus van der Waals heterostructures
  19. Charge-induced ultralow friction
  20. A first principles study of structural and optoelectronic properties and photocatalytic performance of GeC–MX2 (M = Mo and W; X = S and Se) van der Waals heterostructures
  21. Phototribology: Control of Friction by Light
  22. Effect of Noninteracting Intercalants on Layer Exfoliation in Transition-Metal Dichalcogenides
  23. Fine control of lattice thermal conductivity in low-dimensional materials
  24. Effect of electric fields in low-dimensional materials: Nanofrictional response as a case study
  25. Control of energy dissipation in sliding low-dimensional materials
  26. Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications
  27. Atomic-scale design of friction and energy dissipation
  28. Phonon–phonon scattering selection rules and control: an application to nanofriction and thermal transport
  29. Modeling and simulation in tribology across scales: An overview
  30. Electronic structure of negative charge transfer CaFeO3 across the metal-insulator transition
  31. Overcoming nanoscale friction barriers in transition metal dichalcogenides
  32. Outstanding Reviewers for Physical Chemistry Chemical Physics in 2016
  33. Vibrational contributions to intrinsic friction in charged transition metal dichalcogenides
  34. Electronic doping of transition metal oxide perovskites
  35. Layering effects on low frequency modes in n-layered MX2 transition metal dichalcogenides
  36. Microscopic interactions governing phase matchability in nonlinear optical materials
  37. Ferroelectricity from coupled cooperative Jahn-Teller distortions and octahedral rotations in ordered Ruddlesden-Popper manganates
  38. Tailoring Nanoscale Friction in MX2 Transition Metal Dichalcogenides
  39. Electro-vibrational coupling effects on “intrinsic friction” in transition metal dichalcogenides
  40. Microscopic Origins of Optical Second Harmonic Generation in Noncentrosymmetric–Nonpolar Materials
  41. Covalent dependence of octahedral rotations in orthorhombic perovskite oxides
  42. Inductive crystal field control in layered metal oxides with correlated electrons
  43. Contributions of Correlated Acentric Atomic Displacements to the Nonlinear Second Harmonic Generation and Response
  44. Octahedral engineering of orbital polarizations in charge transfer oxides
  45. Spin-assisted covalent bond mechanism in “charge-ordering” perovskite oxides
  46. Y:BaZrO3 Perovskite Compounds I: DFT Study on the Unprotonated and Protonated Local Structures
  47. Y:BaZrO3 Perovskite Compounds II: Designing Protonic Conduction by using MD Models
  48. Cation Environment of BaCeO3−Based Protonic Conductors II: New Computational Models
  49. Cation Environment of BaCeO3-Based Protonic Conductors: A Computational Study