Using the recently developed time-dependent Landauer-B\"uttiker formalism and Jefimenko's retarded solutions to Maxwell equations, we show how compute electromagnetic field produced by charge current densities in nanojunctions out of equilibrium. We then apply this a benzene ring junction that geometry-dependent quantum interference effects can be used control magnetic vicinity molecule. Then, ...

Euclidean distance geometry is the study of Euclidean geometry based on the concept of distance. This is useful in several applications where the input data consist of an incomplete set of distances and the output is a set of points in Euclidean space realizing those given distances. We survey the theory of Euclidean distance geometry and its most important applications, with special emphasis o...

Years of research in biology have established that all cellular functions are deeply connected to the shape and dynamics of their molecular actors. As a response, structural molecular biology has emerged as a new line of experimental research focused on revealing the structure of biomolecules. The analysis of these structures has led to the development of computational biology, whose aim is to ...

The VO(IV) complexes of tridentate ONO Schiff base ligands derived from 2- aminobenzoicacid and salicylaldehyde derivatives were synthesized and characterized by IR, UV–Vis and elemental analysis. Electrochemical properties of the vanadyl complexes were investigated by cyclic voltammetry. A good linear correlation was observed between the oxidation potentials and the electron-withdrawing charac...

Studying the molecular properties and reactivity of molecular systems requires, in a majority of cases, finding the geometric structure of a molecule corresponding to the (global) energy minimum. The issue is especially difficult in studies on nanoand biosystems. The difficulty arises from the fact that the number of local minima on the potential energy hypersurface is growing exponentially wit...

this paper concerns the design and analysis, of a ball type continuously variable transmission, (b-cvt). this b-cvt has a simple kinematic structure, and same as a toroidal cvt, transmits power by friction on the contact points between input and output discs, that are connected to each other by balls. after, a brief introduction of our b-cvt structure, the performance and traction efficiency of...

The ground-state geometry of the NiC3 and NiC4 clusters is investigated using accurate ab initio methods and compared with predictions using the tight-binding molecular-dynamics ~TBMD! method as well as the density functional theory ~DFT! based SIESTA method. The ab initio methods predict the ground-state geometry of the NiC3 cluster to have a rhomboidal geometry, in agreement with the TBMD met...

Despite the biomedical consequences of carcinogen-DNA interactions and the potential of DNA as a drug target in medicinal chemistry, only a small number of studies have validated or used docking methods for the prediction of the physical binding of small molecules to DNA. Knowledge of the DNA-physically-bound ligand geometry can lead to the elucidation of the molecular-level mechanism of drugs ...