All Stories

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