All Stories

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