相关论文: Estimating Some General Molecular Descriptors of S…

A molecular model for carbon dioxide is assessed regarding vapor-liquid equilibrium properties. Large deviations, being above 15 %, are found for vapor pressure and saturated vapor density in the entire temperature range.

A molecular model for carbon dioxide is assessed regarding vapor-liquid quilibrium properties.Large deviations, being above 15 %, are found for vapor pressure and saturated vapor density in the entire temperature range.

Parameters of the nonorthogonal tight-binding model for hydrocarbons are derived based on a criterion of the best agreement between the calculated and experimental values of bond lengths and binding energies for different molecules CnHm.…

In the last decades several hydrogen-bond definitions were proposed by classical computer simulations. Aiming at validating their self-consistency on a wide range of conditions, here we present a comparative study of six among the most…

An extended Designed regression analysis of experimental data on density and refractive indices of several classes of ionic liquids yielded statistically averaged atomic volumes and polarizabilities of the constituting atoms. These values…

Chemical graphs are simple undirected connected graphs, where vertices represent atoms in a molecule and edges represent chemical bonds. A degree-based topological index is a molecular descriptor used to study specific physicochemical…

We develop a model of molecular binding based on the Bohr-Sommerfeld description of atoms together with a constraint taken from conventional quantum mechanics. The model can describe the binding energy curves of H2, H3 and other molecules…

General analytic energy bounds are derived for N-boson systems governed by semirelativistic Hamiltonians of the form H=\sum_{i=1}^N \sqrt(p_i^2+m^2) + \sum_{1=i<j}^N V(r_{ij}), where V(r) is a static attractive pair potential. A…

We derive bounds on the volume of an inclusion in a body in two or three dimensions when the conductivities of the inclusion and the surrounding body are complex and assumed to be known. The bounds are derived in terms of average values of…

It is shown that, Baire generically, the bound states of the Hamiltonian of the Hydrogen atom have spectral measures with exact $0$-lower and $1/3$-upper generalized fractal dimensions; the relation to (a weak form of) dynamical…

Recent laboratory experiments have demonstrated that, even though contribution from other reaction channels cannot be neglected, unsaturated hydrocarbons easily break their multiple C-C bonds to form CO after their interactions with atomic…

The approach based on selected set of samples and selected set of analytical tools occurred quite efficient when applying to amorphous carbons thus leading to a transformation of the current representation of the issue based on particulars…

The Narumi-Katayama index of a graph was introduced in 1984 for representing the carbon skeleton of a saturated hydrocarbons and is defined as the product of degrees of all the vertices of the graph. In this paper, we examine the…

We introduce the new notion of quotient-saturation as a measure of the immensity of the quotient structure of a group. We present a sufficient condition for a finitely presented group to be quotient-saturated, and use it to deduce that…

Hydrogen bonds are a common feature in protein folding and aggregation. Due to their chemical peculiarities in terms of strength and directionality, a particular attention must be paid to the definition of the hydrogen bond potential…

We present a comparison of the bond polarizabilities for carbon-carbon bonds in hydrocarbons and fullerenes, using two different models for the fullerene Raman spectrum and the results of Raman measurements on ethane and ethylene. We find…

The electron energy and density matrices in molecular systems are convex in respect of the number of particles. So that, the chemical descriptors based on their derivatives present the hamper of discontinuities for isolated systems and…

The atom-bond connectivity (ABC) index is a degree-based molecular structure descriptor that can be used for modelling thermodynamic properties of organic chemical compounds. Motivated by its applicable potential, a series of investigations…

The generalized transport equations for a consistent description of kinetic and hydrodynamic processes in dense gases and liquids are considered. The inner structure of the generalized transport kernels for these equations is established.…

We establish a new relation between classical observables for scattering and bound orbits of a massive probe particle in a Kerr background. We find an exact representation of the Hamilton-Jacobi action in terms of the conserved charges…