All Stories

  1. Beryllium oxide nano-cage as sorbent and sensor for formaldehyde gas: DFT-D3 calculations
  2. Mg12O12 and Be12O12 Nanocages as Sorbents and Sensors for H2S and SO2 Gases: A Theoretical Approach
  3. TM-doped Mg12O12 nano-cages for hydrogen storage applications: Theoretical study
  4. Fabrication and characterization of high-performance photodetectors based on Au/CdS/Au and Au/Ni:CdS/Au junctions
  5. p-CuO/n-ZnO Heterojunction Structure for the Selective Detection of Hydrogen Sulphide and Sulphur Dioxide Gases: A Theoretical Approach
  6. The impact of an external electric field on methanol adsorption on XB11N12 (X=B, Co, Ni) nano-cages: A DFT and TD-DFT study
  7. Urchin like CuO hollow microspheres for selective high response ethanol sensor application: Experimental and theoretical studies
  8. DFT and TD-DFT studies of halogens adsorption on cobalt-doped porphyrin: Effect of the external electric field
  9. Ti deposited C20 and Si20 fullerenes for hydrogen storage application, DFT study
  10. Interaction and detection of formaldehyde on pristine and doped boron nitride nano-cage: DFT calculations
  11. TM-doped B12N12 nano-cage (TM = Mn, Fe) as a sensor for CO, NO, and NH3 gases: A DFT and TD-DFT study
  12. Efficient H2 gas sensor based on 2D SnO2 disks: Experimental and theoretical studies
  13. A DFT study on the effect of the external electric field on ammonia interaction with boron nitride nano-cage
  14. Square disks‐based crossed architectures of SnO2 for ethanol gas sensing applications—An experimental and theoretical investigation
  15. ZnO Nanocrystal-Based Chloroform Detection: Density Functional Theory (DFT) Study
  16. Effect of CO adsorption on properties of transition metal doped porphyrin: A DFT and TD-DFT study
  17. CH2O Adsorption on M (M = Li, Mg and Al) Atom Deposited ZnO Nano-Cage: DFT Study
  18. Adsorption of CO on TM-Deposited (MgO)12 Nano-Cage (TM = Ni, Pd and Pt): A Study on Electronic Properties
  19. Adsorption and magnetic properties of Cu11MO12 (M = Cu, Ni and Co): Ab initio study
  20. Vibrational spectroscopic analysis of aluminum phthalocyanine chloride. experimental and DFT study
  21. NO<SUB>2</SUB> Interaction with Au Atom Adsorbed on Perfect and Defective MgO(100) Surfaces: Density Functional Theory Calculations
  22. A density functional study of NO2 adsorption on perfect and defective MgO (100) and Li/MgO (100) surfaces
  23. Adsorption of SO2 on Li atoms deposited on MgO (100) surface: DFT calculations
  24. Artificial polarization effects on FA1:Sr2+ lasers and NO interactions at NaCl (001) surface: First principles calculations
  25. The role of oxidation states in FA1 Tln+ (n=1,3) lasers and CO interactions at the (100) surface of NaCl: An ab initio study
  26. Ab initio defect based model for laser light generation and color image formation at the flat, edge and corner surfaces of AgBr: FA1:Cs+ and FA2:Li+
  27. Theoretical study of laser light generation and color image formation:FA1:Cs+ andFA2:Li+ centers at the low coordination (100) and (110) surfaces of AgCl and AgBr
  28. Properties of F+, F and F− electron centers and adsorptivity of atomic H on LiF and NaH isoelectronic crystals: an ab initio study