Tunable electron property induced by B-doping in g-C3N4

A novel graphitic carbon nitride material: g-C6N7B, with topological properties.

Synergy effect of electronic characteristics and spatial configurations of electron donors on photovoltaic performance of organic dyes

The dual electron donors with the combination of electron property and spatial configuration were incorporated to improve the photovoltaic performance of organic dyes.

Molecular Transition Moment Calculations Using the Intermediate Operator Quasidegenerate Perturbation Theory

We developed a procedure for molecular transition one-electron property calculations based on the simple second-order QDPT approximation for the intermediate Hamiltonian and corresponding first-order approximation for intermediate effective property operators. To test its abilities, a series of transition moment calculations for simple molecules was performed and the results were compared with CI results.