Theoretical exploration of seleno and tellurophenols as promising alternatives to sulfur ligands for anchoring to gold (111) materials 

Tailoring electroactive surfaces by non template molecular assembly. Towards electrooxidation of L-cysteine 

Interaction of YD2 and TiO2 in dye-sensitized solar cells (DSSCs): a density functional theory study 

Calculations of the light absorption spectra of porphyrinoid chromophores for dye-sensitized solar cells† 

Electronic and optical properties of metalloporphyrins of zinc on TiO2 cluster in dye sensitized solar cells (DSSC). A quantum chemistry study 

Unraveling the nature of the catalytic power of fluoroacetate dehalogenase 

Theoretical study of the interaction between Au(I) and I on the [AuI2]--I2 complexes 

Surface on Surface. Survey of the Monolayer Gold−Graphene Interaction from Au12 and PAH via Relativistic DFT Calculations 

Quantum chemistry simulation of the electronic properties in [Au(NH3)(2)]NO3 and [Au(NCH)(2)][AuCl4] extended unsupported complexes 

Theoretical study of complexes of the type [Pt3(M-L) 3(L')3]-X (L=CO, SO2,CNH; L'=PH 3,CNH; X=Tl+, Hg0, MPH3+ (M = Cu, Au, Ag))