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 

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

Electronic structure and molecular properties of the heptacyanorhenate [Re(CN)(7)](3-) and [Re(CN)(7)](4-) complexes 

Electronic structure and molecular properties of the octacyanorhenate [Re(CN)(8)](3-) and [Re(CN)(8)](2-) complexes 

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

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 

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 

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