All Stories

  1. First-principles multiscale simulation of tritium trapping and release in oxidised tungsten
  2. A systematic approach to enhancing the oxidation resistance of C/C composites using multi-layer SiC-ZrB₂-based coatings
  3. Multiscale Simulation of Tritium Release from Oxidised Tungsten
  4. Hydrogen Production from Polyethylene Pyrolysis
  5. Comparative Analysis of Radial and Random Microstructures of Mesophase Pitch Carbon Fibers
  6. Enhancing durability and activity toward oxygen evolution reaction using single-site Re-doped NiFeOx catalysts at ampere-level
  7. Discovering chemical structure: general discussion
  8. Discovering structure–property correlations: general discussion
  9. Discovering synthesis targets: general discussion
  10. Discovering trends in big data: general discussion
  11. Comparative Analysis of Radial and Random Microstructures of Mesophase Pitch Carbon Fibers
  12. Impact of Oxygen and Methyl Functional Groups on Intermolecular Bridge Formation and Mesophase Pitch Stabilization
  13. On the Evolution of Coal Porosity During Pyrolysis
  14. Molecular origin of viscoelasticity and influence of methylation in mesophase pitch
  15. Molecular Origin of Viscoelasticity and Influence of Methylation in Mesophase Pitch
  16. Detailed Characterization of Vitrinite-Rich Subbituminous and Bituminous Coals for Utilization in Carbon Fiber Precursor Production
  17. Large-scale atomistic model construction of subbituminous and bituminous coals for solvent extraction simulations with reactive molecular dynamics
  18. On the role of methyl groups in the molecular architectures of mesophase pitches
  19. On the Evolution of Coal Porosity During Pyrolysis
  20. Quantum tunneling rotor as a sensitive atomistic probe of guests in a metal-organic framework
  21. Probing sub-5 Ångstrom micropores in carbon for precise light olefin/paraffin separation
  22. Large-Scale Atomistic Model Construction of Subbituminous and Bituminous Coals for Solvent Extraction Simulations with Reactive Molecular Dynamics
  23. Photoinduced reversible phase transition in a phenothiazine-based metal-organic framework
  24. Structure Evolution of Chemically Degraded ZIF-8
  25. Cyclophane-based two-dimensional polymer formed by an interfacial click reaction
  26. Influence of Metal Identity on Light-Induced Switchable Adsorption in Azobenzene-Based Metal–Organic Frameworks
  27. Investigating Molecular Architectures of Mesophase Pitch Toward Improved Carbon Fiber Precursors
  28. Light-induced switchable adsorption in azobenzene- and stilbene-based porous materials
  29. Evolution of porous materials from ancient remedies to modern frameworks
  30. Low rotational barriers for the most dynamically active methyl groups in the proposed antiviral drugs for treatment of SARS-CoV-2, apilimod and tetrandrine
  31. How does the atomic structure of framework materials deviate from the ideal?
  32. Controlled Metal Oxide and Porous Carbon Templation Using Metal-Organic Frameworks
  33. Order-disorder in room-temperature ionic liquids probed via methyl quantum tunneling
  34. Advanced characterisation techniques: multi-scale, in situ, and time-resolved: general discussion
  35. Novel computational tools: general discussion
  36. Towards complex systems and devices: general discussion
  37. Trends in the thermal stability of two-dimensional covalent organic frameworks
  38. Thermal decarboxylation for the generation of hierarchical porosity in isostructural metal–organic frameworks containing open metal sites
  39. Computers in neutron science
  40. Hydration-Induced Disorder Lowers the Energy Barriers for Methyl Rotation in Drug Molecules
  41. Destruction of Metal–Organic Frameworks: Positive and Negative Aspects of Stability and Lability
  42. Hydrogen-Bonded Organic Frameworks: A Rising Class of Porous Molecular Materials
  43. High‐Sensitivity Acoustic Molecular Sensors Based on Large‐Area, Spray‐Coated 2D Covalent Organic Frameworks
  44. Effect of Hydration on the Molecular Dynamics of Hydroxychloroquine Sulfate
  45. Understanding dynamic properties of materials using neutron spectroscopy and atomistic simulation
  46. Single-Crystal Polycationic Polymers Obtained by Single-Crystal-to-Single-Crystal Photopolymerization
  47. Challenges for large scale simulation: general discussion
  48. Metal oxide decorated porous carbons from controlled calcination of a metal–organic framework
  49. New approaches to study excited states in density functional theory: general discussion
  50. New density-functional approximations and beyond: general discussion
  51. Metal Oxide Decorated Porous Carbons from Controlled Calcination of a Metal-Organic Framework
  52. Impact of Pressure and Temperature on the Broadband Dielectric Response of the HKUST-1 Metal–Organic Framework
  53. A Hierarchical Nanoporous Diamondoid Superstructure
  54. Assembly of a Porous Supramolecular Polyknot from Rigid Trigonal Prismatic Building Blocks
  55. Quasi‐Harmonic Lattice Dynamics of a Prototypical Metal–Organic Framework
  56. Buckling of Two-Dimensional Covalent Organic Frameworks under Thermal Stress
  57. Quasi-Harmonic Lattice Dynamics of a Prototypical Metal-Organic Framework
  58. Buckling of Two-Dimensional Covalent Organic Frameworks Under Thermal Stress
  59. Interpenetration Isomerism in Triptycene‐Based Hydrogen‐Bonded Organic Frameworks
  60. Interpenetration Isomerism in Triptycene‐Based Hydrogen‐Bonded Organic Frameworks
  61. Pressure-driven mechanical anisotropy and destabilization in zeolitic imidazolate frameworks
  62. Recovering waste plastics using shape-selective nano-scale reactors as catalysts
  63. Dielectric Properties of Zeolitic Imidazolate Frameworks in the Broad-Band Infrared Regime
  64. Understanding and Controlling the Dielectric Response of Metal-Organic Frameworks
  65. Applications of crystal structure prediction – inorganic and network structures: general discussion
  66. Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion
  67. Probing Dielectric Properties of Metal–Organic Frameworks: MIL-53(Al) as a Model System for Theoretical Predictions and Experimental Measurements via Synchrotron Far- and Mid-Infrared Spectroscopy
  68. Detecting Molecular Rotational Dynamics Complementing the Low-Frequency Terahertz Vibrations in a Zirconium-Based Metal-Organic Framework
  69. Large elastic recovery of zinc dicyanoaurate
  70. Catalysis in MOFs: general discussion
  71. Electrophilicity of oxalic acid monomer is enhanced in the dimer by intermolecular proton transfer
  72. Tracking thermal-induced amorphization of a zeolitic imidazolate framework via synchrotron in situ far-infrared spectroscopy
  73. Explaining the mechanical mechanisms of zeolitic metal–organic frameworks: revealing auxeticity and anomalous elasticity
  74. Discovering connections between terahertz vibrations and elasticity underpinning the collective dynamics of the HKUST-1 metal–organic framework
  75. Isoreticular zirconium-based metal–organic frameworks: discovering mechanical trends and elastic anomalies controlling chemical structure stability
  76. Photonic hybrid crystals constructed from in situ host–guest nanoconfinement of a light-emitting complex in metal–organic framework pores
  77. Micromechanical Behavior of Polycrystalline Metal–Organic Framework Thin Films Synthesized by Electrochemical Reaction
  78. Identifying the Role of Terahertz Vibrations in Metal-Organic Frameworks: From Gate-Opening Phenomenon to Shear-Driven Structural Destabilization
  79. Intermolecular Interactions between Molecules in Various Conformational States: The Dimer of Oxalic Acid
  80. Communication: Remarkable electrophilicity of the oxalic acid monomer: An anion photoelectron spectroscopy and theoretical study
  81. Nanoporous metal organic framework materials for smart applications