相关论文: Structures of Molecules at the Atomic Level: Caffe…

A theory is presented for the binding of small molecules such as surfactants to semiflexible polymers. The persistence length is assumed to be large compared to the monomer size but much smaller than the total chain length. Such polymers…

On the basis of ab-initio simulations, the value of strength of interatomic bonds in one-, two- and three-dimensional carbon crystals is obtained. It is shown that decreasing in dimensionality of crystal gives rise to nearly linear increase…

In a certain way, this paper presents the continuation of the previous one which discussed the harmonic structure of the genetic code (Rakocevic, 2004). Several new harmonic structures presented in this paper, through specific unity and…

A detailed understanding of biochemical networks at the molecular level is essential for studying complex cellular processes. In this paper, we provide a comprehensive description of biochemical networks by considering individual atoms and…

Using a tight binding model we calculate the conductance of monovalent atomic chains for different contact geometries. The leads connected to the chains are modelled as semi-infinite fcc lattices with different orientations and couplings.…

The interaction of carbon monoxide molecules with atomic-scale platinum nanojunctions is investigated by low temperature mechanically controllable break junction experiments. Combining plateaus' length analysis, two dimensional…

Using remarkably simple experimental techniques it is possible to gently break a metallic contact and thus form conducting nanowires. During the last stages of the pulling a neck-shaped wire connects the two electrodes, the diameter of…

Monte Carlo simulations of protein folding show the emergence of a strong correlation between the relative contact order parameter, CO, and the folding time, t, of two-state folding proteins for longer chains with number of amino acids,…

The discovery of long bonds in gold atom chains has represented a challenge for physical interpretation. In fact, interatomic distances frequently attain 3.0-3.6 A values and, distances as large as 5.0 A may be seldom observed. Here, we…

Neural networks have been applied to tackle many-body electron correlations for small molecules and physical models in recent years. Here we propose a new architecture that extends molecular neural networks with the inclusion of periodic…

Recent progress in two different fronts is reported. First, the concept of bisection of a harmonic oscillator (HO) or hydrogen atom (HA), used in the past in establishing the connection between U(3) and O(4), is generalized into…

Carbon is the most important chemical element and the theoretical study of its new allotropes can be of great interest. In this study, regular dodecahedron (dodecahedrane) oligomers (n = 1, 3, 5, 7, 9, 11, 13) by extending the dodecahedrane…

We present a systematic study of both nuclear radii and binding energies in (even) oxygen isotopes from the valley of stability to the neutron drip line. Both charge and matter radii are compared to state-of-the-art {\it ab initio}…

The numbers of natural chemical elements, minerals, inorganic and organic chemical compounds are determined by 1, 2, 3 and 4-combinations of a set 95 and are respectively equal to 95, 4,465, 138,415 and 3,183,545. To explain these relations…

The atom-bond connectivity (ABC) index is a degree-based topological index. It was introduced due to its applications in modeling the properties of certain molecular structures and has been since extensively studied. In this note, we…

We study the spontaneous nucleation and crystallization of linear and cyclic chains of flexibly connected hard spheres using extensive molecular dynamics simulations. To this end, we present a novel event-driven molecular dynamics…

The exploring and understanding the electronic properties of molecules connected to metallic leads is a vital part of nanoscience if molecule is to have a future. This thesis documents a study for various families of organic and…

We show that additional features can emerge in the linear absorption spectra of homonuclear diatomic molecules when the ions are described quantum mechanically. In particular, the widths and energies of the peaks in the optical spectra…

Halogen bonding (X-bonding) has attracted notable attention among noncovalent interactions. This highly directional attraction between a halogen atom and an electron donor has been exploited in knowledge-based drug design. A great deal of…

Using first-principles calculations, we investigate the electronic structures and binding properties of nicotine and caffeine adsorbed on single-walled carbon nanotubes to determine whether CNTs are appropriate for filtering or sensing…