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

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

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

Theoretical exploration of the forces governing the interaction between gold–phthalocyanine and gold surface clusters 

Enhancement of the catalytic activity of fe phthalocyanine for the reduction of O 2 anchored to Au(111) via conjugated self-assembled monolayers of aromatic thiols as compared to Cu phthalocyanine 

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

Computational studies of the metal-binding site of the wild-type and the H46R mutant of the copper, zinc superoxide dismutase 

Theoretical insights into the adsorption of neutral, radical and anionic thiophenols on gold(111) 

A comparative study between post-Hartree-Fock methods and density functional theory in closed-shell aurophilic attraction 

Palmitic acid and hexadecylamine molecules assdsorbed on titania surface in hybrid composites. Effect of surfactants using density functional theory