Interfacial reactions drive all elemental cycling on Earth and play pivotal roles in human
activities such as agriculture, water purification, energy production and storage …

Optically active molecular materials, such as organic conjugated polymers and biological
systems, are characterized by strong coupling between electronic and vibrational degrees of …

Photogenerated charge carrier dynamics near molecule/TiO2 interfaces are important for the
photocatalytic and photovoltaic processes. To understand this fundamental aspect, we …

We develop a nonadiabatic dynamics propagation scheme that allows interfacing diabatic
quantum dynamics methods with commonly used adiabatic electronic structure calculations …

A rigid fused π-conjugated segment has a bilaterally symmetric structure for most reported
dyes synthesized with the strategy of rigidification in a solar cell. In this work, a series of dyes …

Solvation can be modeled implicitly by embedding the solute in a dielectric cavity. This
approach models the induced surface charge density at the solute–solvent boundary, giving …

We theoretically examine a series of anchors for dye-sensitized solar cells application, with
particular attention was paid to the potential of novel pyridinium ylide based anchors. The …

This work presents a nonadiabatic molecular dynamics methodology that relies on the use
of fragment molecular orbitals computed using tight-binding Hamiltonians. The approach …

We report a theoretical study concerning the impact of anionic ancillary ligands of Ru (II)
complex dyes on the performance of dye-sensitized solar cells. We explicitly discuss three …

Recent experiments on CdSe nanoplatelets synthesized with precisely controlled thickness
that eliminates ensemble disorder have allowed accurate measurement of quantum …