The Discretizable Molecular Distance Geometry Problem (DMDGP) involves a subset of instances of the distance geometry problem for which some assumptions allowing for discretization are satisfied. The search domain for the DMDGP is a binary tree that can be efficiently explored by employing a Branch & Prune (BP) algorithm. We showed in recent works that this binary tree may contain several symme...

Collective transverse momentum flow of nucleons and fragments in intermediate energy 40Ar + 27Al collisions is calculated with the antisymmetrized molecular dynamics (AMD). The observed flow and its balance energy are reproduced very well by the calculation with the Gogny force which corresponds to the soft EOS of the nuclear matter. Especially the calculated absolute value of the fragment flow...

A method is presented for accurately calculating the total electron impact detachment cross section for weakly bound negative ions. The results are compared to recent experiments for electron impact detachment of H and B. Cross sections differential in energy are presented which elucidate some of the dynamics of the detachment process. A scaling law for the cross section is proposed. [S0031-900...

In the title complex, [Cu(C(7)H(5)O(3))(2)(C(21)H(18)N(4)O)(2)]·2H(2)O, the Cu(II) atom is located on a centre of inversion and exists in a tetra-gonally distorted octahedral geometry with a CuN(4)O(2) chromophore. The intra-molecular O-H⋯O hydrogen bond is highly strained due to the mol-ecular geometry and, as a result, is much shorter than expected. Inter-molecular C-H⋯O and C-H⋯O inter-actio...

The Generalised Randić index R−α(T ) of a tree T is the sum over the edges uv of T of (d(u)d(v))−α where d(x) is the degree of the vertex x in T . For all α > 0, we find the minimal constant βc = βc(α) such that for all trees on at least 3 vertices R−α(T ) ≤ βc(n + 1) where n = |V (T )| is the number of vertices of T . For example, when α = 1, βc = 15 56 . This bound is sharp up to the additive...

The structural differentiation of rostrum in male and female adults of rice weevil, Sitophilus oryzae was examined under the light and electron microscopes to understand its functional potential in infestation/ovipositional tactics. The microscopic observation revealed that, the length of the rostrum was remarkably longer and thinner for females than in males. This adaptation in females is high...

The asymmetric unit of the title compound, [Zn(NCS)(2)(C(13)H(19)N(3)O)], contains two crystallographically independent mol-ecules. In each mol-ecule, the Zn(II) ion is five-coordinated by the N,N',N"-tridentate Schiff base and the N atoms of two thio-cyanate ligands in a distorted square-pyramidal geometry. The two mol-ecules differ mainly in the deviations from the ideal geometry, with τ valu...

We describe a linear-time algorithm for solving the molecular distance geometry problem with exact distances between all pairs of atoms. This problem needs to be solved in every iteration of general distance geometry algorithms for protein modeling such as the EMBED algorithm by Crippen and Havel (Distance Geometry and Molecular Conformation, Wiley, 1988). However, previous approaches to the pr...

Let G be a simple connected graph and t be a given real number. The zero-order general Randić index αt(G) of G is defined as ∑ v∈V (G) d(v) t , where d(v) denotes the degree of v. In this paper, for any t , we characterize the graphs with the greatest and the smallest αt within two subclasses of connected unicyclic graphs on n vertices, namely, unicyclic graphs with k pendant vertices and unicy...

For a (molecular) graph, the first Zagreb index M1 is equal to the sum of squares of the vertex degrees, and the second Zagreb index M2 is equal to the sum of products of degrees of pairs of adjacent vertices. In this paper, we study the Zagreb indices of n-vertex connected graphs with k cut vertices, the upper bound for M1and M2-values of n-vertex connected graphs with k cut vertices are deter...