CO catalytic oxidation on Pt-doped single wall boron nitride nanotube: first-principles investigations Hydrogen storage reactions on titanium decorated carbon nanocones theoretical study Cl2 adsorption on supported alkali metals and on the MgO and CaO (001) supports: A DFT study Tuning hydrogen storage of carbon nanotubes by mechanical bending: theoretical study Screening of Covalently Bonded Porphyrin-Fullerene Dyads for Use in Dye Sensitized Solar Cells Effect of Surface Site on the Spin State for the Interaction of NO with Pd2, Rh2 and PdRh Nanoparticles Supported at Regular and Defective MgO(001) Surfaces High Capacity Hydrogen Storage in Ni Decorated Carbon Nanocone: A First-Principles Study Spin Quenching of Transition Metals Deposited on MgO Insulator and CdO Semiconductor Density Functional Calculations Magnetic and binding properties of Co-doped single-walled carbon nanotubes: a first principles study Metallophthalocyanine and Metallophthalocyanine–fullerene complexes as potential dye sensitizers for solar cells DFT and TD-DFT calculations Spin transition energies of Cr in complexes and CO binding with Cr deposited on S2− and Se2− anion impurities of MgO (001) surface density functional theory calculations Role of cationic size in the optical properties of the LiCl crystal surface: theoretical study Spin Quenching of Mn in Complexes and CO Binding with Mn Deposited on MgO and CaO Supports: DFT Calculations Adsorption of He and Ne on regular, irregular and defected surfaces of LiH crystal: ab initio study Ab initio calculations of energy transfer and non-additivity in the He-Ne laser system
 
 

 
 

              

FA(Gaþ; Inþ; Tlþ) tunable laser activity and interaction of halogen atoms (F; Cl; Br; I; At) at the (001) surface of KCl crystal:ab initio calculations  
 

              ! "   F2 + laser activity and photographic sensitization at the low coordinated surfaces of AgBr: ab initio calculations Ab initio defect based model for laser light generation and color image formation at the flat, edge and corner surfaces of AgBr: FA1:CsC and FA2:LiC Ab initio defect based model for laser light generation and color image formation at the flat, edge and corner surfaces of AgBr: FA1:CsC and FA2:LiC 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 The role of oxidation states in laser light generation, color image formation and adsorbate–substrate interactions. Comparative study of FA:Tl+1, FB:Tl+1, FA:Tl+3 and FB:Tl+3 color centers at the (100) and (110) surfaces of AgBr crystal The role of oxidation states in laser light generation, color image formation and adsorbate–substrate interactions. Comparative study of FA:Tl+1, FB:Tl+1, FA:Tl+3 and FB:Tl+3 color centers at the (100) and (110) surfaces of AgBr crystal Artificial polarization effects on FA1:Sr2+ lasers and NO interactions at NaCl (001) surface: First principles calculations Artificial polarization effects on FA1:Sr2+ laser and coadsorption of CN and O at LiCl (001) surface: First principles calculations Calculations of the optical properties for FA1:Ag+ centers and CN interactions at the regular and defect sites of the LiI (0 0 1) surface: First principle calculations The role of artificial polarization in FA2:Ca2+ lasers and NO interactions at RbCl (0 0 1) surface: An ab initio study The role of FA1:Ag+ defects in laser light generation and coadsorption of CO and halogen atoms at the KCl and KBr surface sites. First principles calculations CO adsorption on Pd atoms deposited on MgO, CaO, SrO and BaO surfaces: density functional calculations PEDOTs–PCnBMs polymer–fullereneBHJsolarcells: Quantum mechanicalcalculationsofphotovoltaic and photophysicalproperties Interaction of O2 and N2 molecules with Au deposited on regular and defective CaO (001) surfaces: Density functional calculations Ab initio characterization of Ti decorated SWCNT for hydrogen storage The effect of ruthenium on the performance of porphyrin dye and porphyrin–fullerene dyad solar cells predicted by DFT and TD-DFT calculations 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+ ”