Now showing items 1-5 of 5

    • Ab Initio Modeling of the ZnO-Cu(111) Interface 

      Mondal, Krishnakanta; Megha; Banerjee, Arup; Fortunelli, Alessandro; Walter, Michael; Moseler, Michael (American Chemical Society, 2021-12-31)
      The morphology at the catalytically active interfacial site of ZnO/Cu in the commercial ZnO/Cu/Al2O3 catalyst for CO2 hydrogenation to methanol is still an open question. In the present study, we employ ab initio density ...
    • Adsorption and Activation of CO2on Small-Sized Cu-Zr Bimetallic Clusters 

      Megha; Mondal, Krishnakanta; Ghanty, Tapan K.; Banerjee, Arup (American Chemical Society, 2021-03-17)
      Adsorption and activation of CO2 is a key step in any chemical reaction, which aims to convert it to other useful chemicals. Therefore, it is important to understand the factors that drive the activation process and also ...
    • Ag-S Type Quantum Dots versus Superatom Nanocatalyst: A Single Sulfur Atom Modulated Decarboxylative Radical Cascade Reaction 

      Meena, Sangeeta; Dastider, Saptarshi G.; Nishad, Chandra Shekhar; Jangid, Dilip Kumar; Kumar, Pankaj; Khirid, Samreet; Bose, Shubhankar Kumar; Mondal, Krishnakanta; Banerjee, Biplab; Dhayal, Rajendra S. (American Chemical Society, 2023-04-06)
      The preparation of high-nuclearity silver nanoclusters in quantitative yield remains exclusive and their potential applications in the catalysis of organic reactions are still undeveloped. Here, we have synthesized a quantum ...
    • Energy-transfer quantum dynamics of HeH+with He atoms: Rotationally inelastic cross sections and rate coefficients 

      Gianturco, F.A.; Giri, K.; Gonz�lez-S�nchez, L.; Yurtsever, E.; Sathyamurthy, N.; Wester, R. (American Institute of Physics Inc., 2021-02-04)
      Two different ab initio potential energy surfaces are employed to investigate the efficiency of the rotational excitation channels for the polar molecular ion HeH+ interacting with He atoms. We further use them to investigate ...
    • Ultra-narrow blue phosphorene nanoribbons for tunable optoelectronics 

      Swaroop, Ram; Ahluwalia, P. K.; Tankeshwar, K.; Kumar, Ashok (Royal Society of Chemistry, 2017)
      We report optoelectronic properties of ultra-narrow blue phosphorene nanoribbons (BPNRs) within the state-of-the-art density functional theory framework. The positive but small value of formation energy (?0.1 eV per atom) ...