All Stories

  1. Redox active bio-ionic liquid electrolyte for high energy density Zn-ion capacitor
  2. Highly stable manganese oxide cathode material enabled by Grotthuss topochemistry for aqueous zinc ion batteries
  3. Modulating Aluminum Solvation with Ionic Liquids for Improved Aqueous-Based Aluminum-Ion Batteries
  4. Spectroscopic Identification of Active Sites of Oxygen‐Doped Carbon for Selective Oxygen Reduction to Hydrogen Peroxide
  5. Computational modelling in catalytic science
  6. Periodic corner holes on the Si(111)-7×7 surface can trap silver atoms
  7. Synthesis, Structural Investigation, Hirshfeld Surface Analysis, and Biological Evaluation of N-(3-Cyanothiophen-2-yl)-2-(thiophen-2-yl)acetamide
  8. A comparative study on the stability of the furfural molecule on the low index Ni, Pd and Pt surfaces
  9. Structural investigations, Hirsfeld surface analyses, and molecular docking studies of a phenoxo-bridged binuclear Zinc(II) complex
  10. A study on the stability of gold copper bimetallic clusters on the CeO2(110) surface
  11. Furfural Adsorption and Hydrogenation at the Oxide‐Metal Interface: Evidence of the Support Influence on the Selectivity of Iridium‐Based Catalysts
  12. Adsorption of Transition Metal Catalysts on Carbon Supports: A Theoretical Perspective : Understanding the interaction between catalyst and catalyst supports
  13. A computational investigation of the adsorption of small copper clusters on the CeO2(110) surface
  14. Palladium alloys used as electrocatalysts for the oxygen reduction reaction
  15. Selectivity of the Lindlar catalyst in alkyne semi-hydrogenation: a direct liquid-phase adsorption study
  16. Unravelling charge-transfer in Pd to pyrrolic-N bond for superior electrocatalytic performance
  17. Surface-Oxygen Induced Electrochemical Self-Assembly of Mesoporous Conducting Polymers for Electrocatalysis
  18. Dual-Site-Mediated Hydrogenation Catalysis on Pd/NiO: Selective Biomass Transformation and Maintenance of Catalytic Activity at Low Pd Loading
  19. A DFT and KMC based study on the mechanism of the water gas shift reaction on the Pd(100) surface
  20. Size-dependent bond dissociation enthalpies in single-walled carbon nanotubes
  21. Carbidisation of Pd Nanoparticles by Ethene Decomposition with Methane Production
  22. Structural selectivity of supported Pd nanoparticles for catalytic NH3 oxidation resolved using combined operando spectroscopy
  23. Directed aqueous-phase reforming of glycerol through tailored platinum nanoparticles
  24. The electronic properties of Au clusters on CeO2 (110) surface with and without O-defects
  25. Theory as a driving force to understand reactions on nanoparticles: general discussion
  26. Tandem Site- and Size-Controlled Pd Nanoparticles for the Directed Hydrogenation of Furfural
  27. The adsorption of Cu on the CeO2(110) surface
  28. Quantum and Statistical Mechanical Simulations for Porous Catalyst Modelling
  29. Adsorption of formate species on Cu( h , k , l ) low index surfaces
  30. The reaction of formic acid with Raney TM copper
  31. Towards microfluidic reactors for in situ synchrotron infrared studies
  32. Room temperature methoxylation in zeolites: insight into a key step of the methanol-to-hydrocarbons process
  33. Design and control of Lewis acid sites in Sn-substituted microporous architectures
  34. Restructuring of AuPd Nanoparticles Studied by a Combined XAFS/DRIFTS Approach
  35. Electrochemical synthesis and characterization of stable colloidal suspension of graphene using two-electrode cell system
  36. A theoretical insight on the interaction between Pt nanoparticles and hydroxylated graphene nanoflakes
  37. Optimised photocatalytic hydrogen production using core–shell AuPd promoters with controlled shell thickness
  38. Role of lone pair and π-orbital interaction in formation of water nanostructures confined in carbon nanotubes
  39. Orbital interaction and local stability of Ni substituted Pd nanoalloys
  40. Local electronic and electrical properties of functionalized graphene nano flakes
  41. Influence of surface chemistry on the electronic properties of graphene nanoflakes
  42. Enhanced gas-sensing behaviour of Ru-doped SnO2 surface: A periodic density functional approach
  43. An electrical conductivity prediction simulator based on TB-QCMD and KMC. System development and applications
  44. Development of a Multi-Scale Electromigration Simulator Based on a Combination of Ultra Accelerated Quantum Chemical Molecular Dynamics and Kinetic Monte Carlo Methods Application to Cu Interconnects Lifetime Simulation
  45. Theoretical Study on Electronic and Electrical Properties of Nanostructural ZnO
  46. Development of A Seebeck Coefficient Prediction Simulator Using Tight-Binding Quantum Chemical Molecular Dynamics
  47. Influence of Organic Functional Groups on the Electrical Properties of Carbon Black: A Theoretical Study
  48. Development of a Thermal Conductivity Prediction Simulators Based on the Effects of Electron Conduction and Lattice Vibration
  49. Theoretical Investigation on Electrical and Electronic Properties of Carbon Materials
  50. Theoretical Simulation of Dielectric Breakdown by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods
  51. Development of a Seebeck Coefficient Prediction Simulator Using Tight-Binding Quantum Chemical Molecular Dynamics
  52. Theoretical Study on Electronic and Electrical Properties of Nano Structural ZnO
  53. Theoretical Investigation of Electrical and Electronic Properties of Carbon Materials
  54. Theoretical Simulation of Dielectric Breakdown by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods