Density functional theory (DFT) is the only quantum-chemical avenue for calculating thermochemical/kinetic properties of large polycyclic aromatic hydrocarbons (PAHs) such as graphene nanoflakes. Using CCSD(T)/CBS PAH isomerization energies, we find that all generalized gradient approximation (GGA) and meta GGA DFT functionals have severe difficulties in describing isomerization energies in PAH...

We propose a data set of bond lengths for 8 selected transition metal dimers (Ag(2), Cr(2), Cu(2), CuAg, Mo(2), Ni(2), V(2), and Zr(2)) and another data set containing their atomization energies and the atomization energy of ZrV, and we use these for testing density functional theory. The molecules chosen for the test sets were selected on the basis of the expected reliability of the data and t...

We propose a hybrid algorithm based on the Ant Colony Optimization (ACO) meta-heuristic, in conjunction with four well-known elimination rules, to tackle the NP -hard single-machine scheduling problem to minimize the total job tardiness. The hybrid algorithm has the same running time as that of ACO. We conducted extensive computational experiments to test the performance of the hybrid algorithm...

There are many ad hoc feature and algorithm selection techniques, but there also are more methodical approaches. From a theoretical perspective, it can be shown that optimal feature and algorithm selection require an exhaustive search of all possible subsets of features/algorithms. If a large number of features/algorithms are available, this is impractical. In machine learning, the search is of...

Water distribution networks are one of the important and costly infrastructures of cities and many meta-heuristic algorithms in standard or hybrid forms were used for optimizing water distribution networks. These algorithms require a large amount of computational cost. Therefore, the converging speed of algorithms toward the optimization goal is as important as the goal itself. In this paper, a...

OBJECTIVES The current meta-analysis aimed to evaluate the diagnostic performance of hybrid cardiac imaging techniques compared with stand-alone coronary computed tomography angiography (CTA) for assessment of obstructive coronary artery disease (CAD). BACKGROUND The usefulness of coronary CTA for detecting obstructive CAD remains suboptimal at present. Myocardial perfusion imaging encompasse...

This paper develops Order Acceptance for an Integrated Production-Distribution Problem in which Batch Delivery is implemented. The aim of this problem is to coordinate: (1) rejecting some of the orders (2) production scheduling of the accepted orders and (3) batch delivery to maximize Total Net Profit. A Mixed Integer Programming is proposed for the problem. In addition, a hybrid meta-heuristic...

Earthquake time history records are required to perform dynamic nonlinear analyses. In order to provide a suitable set of such records, they are scaled to match a target spectrum as introduced in the well-known design codes. Corresponding scaling factors are taken similar in practice however, optimizing them reduces extra-ordinary economic charge for the seismic design. In the present work a ne...

By employing hybrid dynamical systems-oriented techniques for reasoning about dynamical systems, it is possible to formalize some typically informal meta-intelligence about realtime intelligence of embodied agents. Furthermore, this meta-reasoning could be straightforwardly implemented in an embodied agent, forming a basis for meta-intelligent planning or deeper logical reflection. This paper c...