In this brief review, an overview about recent efforts to simulate the spectroscopic signatures
of chiral molecules is given with focus on real time propagation approaches to solve the time …

A velocity and symmetric gauge implementation for real-time time-dependent density
functional theory (RT-TDDFT) in the CP2K package using a Gaussian and plane wave …

Within a tight-binding framework, we examine conformation-dependent charge transport
properties of the DNA double-helix, including helical symmetry and the possibility of multiple …

Time‐dependent density functional theory (TD‐DFT) and multiconfigurational second‐order
perturbation theory (CASPT2) are two of the most widely used methods to investigate …

DNA exhibits remarkable charge transfer ability, which is crucial for its biological functions
and potential electronic applications. The charge transfer process in DNA is widely …

The advent of femtosecond to attosecond experimental tools has made now possible to
study such ultrafast carrier dynamics, eg, the spatial and temporal charge density evolution …

The efficient and stable electroluminescence of quantum dots (QDs) is of great importance in
their applications in new display technologies. The short service life of blue QDs, however …

DNA sequences of ideal and natural geometries are examined, studying their charge
transport properties as mutation detectors. Ideal means textbook geometry. Natural means …

To describe the molecular electronic structure of nucleic acid bases and other heterocycles,
we employ the Linear Combination of Atomic Orbitals (LCAO) method, considering the …

We employ the Tight Binding Fishbone-Wire Model to study the electronic structure and
coherent transfer of a hole (the absence of an electron created by oxidation) in all possible …