A graph is said to be non-singular if it has no eigenvalue equal to zero; otherwise it is singular. Molecular graphs that are non-singular and also have the property that all subgraphs of them obtained by deleting a single vertex are themselves singular, known as NSSD graphs, are of importance in the theory of molecular π-electron conductors; NSSD = non-singular graph with a singular deck. Wher...

The logarithmic n-octanol/water partition coefficient (logK(ow)) is a very important property which concerns water-solubility, bioconcentration factor, toxicity and soil absorption coefficient of organic compounds. Quantitative structure-property relationship (QSPR) model for logK(ow) of 133 polychlorinated biphenyls (PCBs) is analyzed using heuristic method (HM) implemented in CODESSA. In orde...

In this paper, some properties of the periodic shadowing are presented. It is shown that a homeomorphism has the periodic shadowing property if and only if so does every lift of it to the universal covering space. Also, it is proved that continuous mappings on a compact metric space with the periodic shadowing and the average shadowing property also have the shadowing property and then are chao...

In 1974, molecular electronics pioneers Mark Ratner and Arieh Aviram predicted that a single molecule could act as a diode, in which electronic current can be rectified. The electronic rectification property of the diode is one of basic functions of electronic components and since then, the molecular diode has been investigated as a first single-molecule device that would have a practical appli...

Structural DNA nanotechnology seeks to create architectures of highly precise dimensions using the physical property that short lengths of DNA behave as rigid rods and the chemical property of Watson-Crick base-pairing that acts as a specific molecular glue with which such rigid rods may be joined. Thus DNA has been used as a molecular scale construction material to make molecular devices that ...

We examine and analyse the core concepts in molecular design for hot-exciton-based TADF molecules using DFT methods. demonstrated structure-property relationships suggested a strategy producing multiple hot-exciton channels to improve RISC efficiency.

The experimentally measured mechanical efficiency of the F(1)-ATPase under viscous loading is nearly 100%, far higher than any other hydrolysis-driven molecular motor (Yasuda et al., 1998). Here we give a molecular explanation for this remarkable property.

We consider time-continuous, reversible Markov processes on large or continuous state space. For a practical analysis of such processes it is often necessary to construct low dimensional approximations, like Markov State Models (MSM). MSM have been used for this purpose in several applications, particularly in molecular dynamics, see [16] for an example. One of the main goals of MSMs is the cor...

The problem of modeling structure-property relationships is a fundamental one in contemporary biology and drug discovery. An accurate model can not only be used to predict the behavior of a molecule and understand how structural variations may influence molecular property, but also to identify regions of molecular space that hold promise in context of a specific investigation. However, a variet...