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

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 

Theoretical study on interactions of fluorinated organomercurials with arene and gold fragments 

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

Noncovalent interactions in inorganic supramolecular chemistry based in heavy metals. Quantum chemistry point of view 

A Computationally Efficient and Reliable Bond Order Measure 

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

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

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