Based on the local Shannon entropy concept in information theory, a new measure of aromaticity is introduced. This index, which describes the probability of electronic charge distribution between atoms in a given ring, is called Shannon aromaticity (SA). Using B3LYP method and different basis sets (6-31G**, 6-31+G** and 6-311++G**), the SA values of some five-membered heterocycles, C(4)H(4)X, a...

A new formulation of a pose refinement technique using “active” models is described. An error term derived from the detection of image derivatives close to an initial object hypothesis is linearised and solved by least squares. The method is particularly well suited to problems involving external geometrical constraints (such as the ground-plane constraint). We show that the method is able to r...

Four fundamental physical parameters of series of benzene derivatives were studied to ascertain correlations with biological activity. These included octanol/water coefficient, vapor pressure, infrared absorption (out-of-plane C-H vibration), and the pi values. Each physicochemical constant exhibited a partial correlation with biological activity suggesting that each played a role. It was presu...

In this paper, we present formulation based on constrained variational approach to compute higher energy derivatives upto third order in Hilbert Space MultiReference Coupled Cluster (HSMRCC) Theory. This is done through the use of a functional with Lagrange multipliers corresponding to HSMRCC method, as done by Helgaker, Jorgensen and Szalay. We derive explicit expressions upto third order ener...

Our laboratory has been credited for the discovery of a unique membrane bound enzyme termed Acetoxy Drug: Protein Transacetylase (TAase) catalyzing the transfer of acetyl group from polyphenolic peracetates (PA) to certain functional proteins resulting in the modulation of their catalytic activity. In this report, we have synthesized eight novel 4-methylcoumarins and demonstrated the comparison...

In this research, HMX energy derivatives with different carbon-containing fullerenes in different temperature conditions were studied using density functional theory. For this purpose, the materials were first geometric optimized, then the thermodynamic parameters were calculated for all of them. Then, the process of changing the energy-dependent parameters such as specific heat capacity, entha...

Acid-catalysed, '3+3' condensation of m-bispyrryl benzene derivatives with acetone afforded new non-aromatic macrocycles that can be converted to meso-alkylidenyl dibenzohexaphyrins carrying four exocyclic double bonds at meso-positions by DDQ oxidation.

he aromatic behavior of the azo-linked cyclopentadienide derivatives have been revealed in various natural compounds. In Tthis research, density functional theory (DFT) calculations at the B3LYP level are used to optimize the geometry of the compounds. In addition, we were interested in the evaluation of the aromaticity of the selected compounds using nucleus independent chemical shifts NIC...

We develop on estimation method, for the derivative field of an image based on Bayesian approach which is formulated in a geometric way. The Maximum probability configuration of the derivative field is found by a gradient descent method which leads to a non-linear diffusion type equation with added constraints. The derivatives are assumed to be piecewise smoothe and the Beltrami framework is us...