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 

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

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 

Improvement of photovoltaic performance by substituent effect of donor and acceptor structure of TPA-based dye-sensitized solar cells 

Substituents role in zinc phthalocyanine derivatives used as dye-sensitized solar cells. A theoretical study using Density Functional Theory 

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

Electronic structure and optical properties calculation of Zn-porphyrin with N-annulated perylene adsorbed on TiO2 model for dye-sensitized solar cell applications: A DFT/TD-DFT study 

Insights into the role of D-A-π-A type pro-aromatic organic dyes with thieno[3,4-b]pyrazine as A acceptor group into dye-sensitized solar-cells. A TD-DFT/periodic DFT study