The scope of this article is to present an overview of the Density Functional based Tight
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …

1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …

Long-lived quantum coherence has been experimentally observed in the Fenna–Matthews–
Olson (FMO) light-harvesting complex. It is much debated which role thermal effects play …

The corpus of electron transfer (ET) theory provides considerable power to describe the
kinetics and dynamics of electron flow at the nanoscale. How is it, then, that nucleic acid …

DNA naturally exists in a solvent environment, comprising water and salt molecules such as
sodium, potassium, magnesium, etc. Along with the sequence, the solvent conditions …

The purpose of this article is to help researchers avoid common pitfalls associated with
reliability including incorrectly assuming that (a) measurement error always attenuates …

Electron transfer (ET) reactions in biomolecular systems represent an important class of
processes at the interface of physics, chemistry and biology. The theoretical description of …

Starting from the famous phrase “extraordinary claims require extraordinary evidence,” we
will present the evidence supporting the concept that human visual perception may have …

Ultrafast laser experiments on carefully selected DNA model compounds probe the effects of
base stacking, base pairing, and structural disorder on excited electronic states formed by …

Electronic delocalization in redox-active polymers may be disrupted by the heterogeneity of
the environment that surrounds each monomer. When the differences in monomer redox …