The Randić index R(G) of a graph G is defined as the sum of 1 √dudv over all edges uv of G, where du and dv are the degrees of vertices u and v, respectively. Let D(G) be the diameter of Gwhen G is connected. Aouchiche et al. (2007) [1] conjectured that among all connected graphs G on n vertices the path Pn achieves the minimum values for both R(G)/D(G) and R(G) − D(G). We prove this conjecture...

The Randić index R(G) of a graph G is the sum of weights (deg(u) deg(v))−0.5 over all edges uv of G, where deg(v) denotes the degree of a vertex v. We prove that for any tree T with n1 leaves R(T ) ≥ ad(T ) + max(0,n1 − 2), where ad(T ) is the average distance between vertices of T . As a consequence we resolve the conjecture R(G) ≥ ad(G) given by Fajtlowicz in 1988 for the case when G is a tree.

Electrostatic interactions play a central role in biological processes. Development of fast computational methods to solve the underlying Poisson-Boltzmann equation (PBE) is vital for biomolecular modeling and simulation package. In this paper, we propose new methods for efficiently computing the electrostatic potentials for large molecules by using the geometry of the molecular shapes to guide...

Quantum computers, if available, could substantially accelerate quantum simulations. We extend this result to show that the computation of molecular properties (energy derivatives) could also be sped up using quantum computers. We provide a quantum algorithm for the numerical evaluation of molecular properties, whose time cost is a constant multiple of the time needed to compute the molecular e...

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...

A TADF emitter exhibiting high OLED device performance of 25% and narrow emission (FWHM = 58 nm) in the deep blue region ( ? em 458 nm, CIE 0.14, 0.13) due to balanced charge transfer interactions locked molecular geometry.

We have developed a geometry-based suite of processes for molecular docking. The suite consists of a molecular surface representation, a docking algorithm, and a surface inter-penetration and contact filter. The surface representation is composed of a sparse set of critical points (with their associated normals) positioned at the face centers of the molecular surface, providing a concise yet re...

In this work we consider the molecular distance geometry problem, which can be defined as the determination of the three-dimensional structure of a molecule based on distances between some pairs of atoms. We address the problem as a nonconvex least-squares problem. We apply three global optimization algorithms (spatial Branch-and-Bound, Variable Neighbourhood Search, Multi Level Single Linkage)...

The Molecular Distance Geometry Problem (MDGP) consists in finding an embedding in R of a nonnegatively weighted simple undirected graph with the property that the Euclidean distances between embedded adjacent vertices must be the same as the corresponding edge weights. The Discretizable Molecular Distance Geometry Problem (DMDGP) is a particular subset of the MDGP which can be solved using a d...