Reactions among the monoto polycyclic carbon clusters have been analyzed using semiempirical AM1 and HF/6-31G∗ methods. The C28 (D2) fullerene cage has been considered. Various precursors are chosen with the appropriate carbon belts. It is observed that the reactions between the precursors and the belts are essentially endoergic in nature, whereas the reactions between the stable intermediates ...

The different configurations (linear, zig-zag, and cyclic) of formamide dimers have been studied at the level of both Hartree–Fock (HF) and second order Møller–Plesset perturbation theory (MP2). The widely used a posteriori Boys–Bernardi “counterpoise” (CP) correction scheme has been compared with our a priori methods utilizing the “chemical Hamiltonian approach” (CHA). The appropriate interact...

hyper-tubes consisting of hyper-cubes of n-dimensions were designed and formulas for substructures of vary dimensions established.

Abstract Genetic programming (GP) automatically designs programs. Evolutionary (EP) is a real-valued global optimisation method. EP uses probability distribution as mutation operator, such Gaussian, Cauchy, or Lévy distribution. This study proposes hyper-heuristic approach that employs GP to design different operators for EP. At each generation, the algorithm can adaptively explore search space...

The intermolecular forces between water molecules are of great importance in many areas of chemistry including solvation, solution chemistry, and biochemistry. As a result of this (H2O)n systems have received a great significant of attention, both experimental and theoretical. All calculation of this study are carried out by Gaussian 98 soft ware. Geometry optimization for each cluster were be ...

This paper addresses the Bayesian calibration of dynamic models with parametric and structural uncertainties, in particular where the uncertain parameters are unknown/poorly known spatio-temporally varying subsystem models. Independent stationary Gaussian processes with uncertain hyper-parameters describe uncertainties of the model structure and parameters while Karhunnen-Loeve expansion is ado...

Doubly excited states have nowadays become important in technological applications, e.g., in increasing the efficiency of solar cells and therefore, their description using ab initio methods is a great theoretical challenge as double excitations cannot be described by linear response theories based on a single Slater determinant. In the present work we extend our recently developed Hartree-Fock...

We use a recently derived reformulation of the diffusion constant (Stillinger and Debenedetti 2005 J. Phys. Chem. B 109 6604) to investigate heterogeneous dynamics and non-Gaussian diffusion in a binary Lennard-Jones mixture. Our work focuses on the joint probability distribution of particles with velocity v0 at time t = 0 and eventual displacement x at time t = t . We show that this distributi...

We use a recently-derived reformulation of the diffusion constant [Stillinger F H and Debenedetti P G 2005 J. Phys. Chem. B 109 6604] to investigate heterogeneous dynamics and non-Gaussian diffusion in a binary LennardJones mixture. Our work focuses on the joint probability distribution of particles with velocity v0 at time t = 0 and eventual displacement ∆x at time t = ∆t. We show that this di...