On the basis‐set dependence of local and integrated electron density properties: Application of a new computer program for quantum‐chemical density analysis

A new computer program for post‐processing analysis of quantum‐chemical electron densities is described. The code can work with Slater‐ and Gaussian‐type basis functions of arbitrary angular momentum. It has been applied to explore the basis‐set dependence of the electron density and its Laplacian in terms of local and integrated topological properties. Our analysis, including Gaussian/Slater basis sets up to sextuple/quadruple‐zeta order, shows that these properties considerably depend on the choice of type and number of primitives utilized in the wavefunction expansion. Basis sets with high angular momentum (l = 5 or l = 6) are necessary to achieve convergence for local properties of the density and the Laplacian. In agreement with previous studies, atomic charges defined within Bader's Quantum Theory of Atoms in Molecules appear to be much more basis‐set dependent than the Hirshfeld's stockholder charges. The former ones converge only at the quadruple‐zeta/higher level with Gaussian/Slater functions. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2009     

On the minimal energy of unicyclic Hückel molecular graphs possessing Kekulé structures

Let G be any unicyclic Hückel molecular graph with Kekulé structures on n vertices where n≥8 is an even number. In [W. Wang, A. Chang, L. Zhang, D. Lu, Unicyclic Hückel molecular graphs with minimal energy, J. Math. Chem. 39 (1) (2006) 231-241], Wang et al. showed that if G satisfies certain conditions, then the energy of G is always greater than the energy of the radialene graph. In this paper we prove that this inequality actually holds under a much weaker condition.     

Ordinal decompositions for preordered root systems

In this paper, we explore the effects of certain forbidden substructure conditions on preordered sets. In particular, we characterize in terms of these conditions those preordered sets which can be represented as the supremum of a well-ordered ascending chain of lowersets whose members are constructed by means of alternating applications of disjoint union and ordinal sums with chains. These decompositions are examples of ordinal decompositions in relatively normal lattices as introduced by Snodgrass, Tsinakis, and Hart. We conclude the paper with an application to information systems.     

Aromatic iodination using N-iodosaccharin in room temperature ionic liquids

More reactive iodination conditions have been developed that combine the use of room temperature ionic liquids with N-iodosaccharin. Using these reaction conditions, even very modestly activated arenes such as toluene can be iodinated in good yield under very mild conditions.     

The non-Markovian approach to the valuation and hedging of European contingent claims on power with scaling spikes

We present and further develop a new approach to modeling power prices with spikes proposed earlier by the author. In contrast to other approaches, we model power prices with spikes as a non-Markovian stochastic process that allows for modeling spikes directly as self-reversing jumps. We show how this approach can be used to value European contingent claims on power with spikes as well as to value and dynamically hedge European contingent claims on forwards on power for power with spikes in a practically important special case of the scaling probability distribution for the magnitude of spikes.     

Job sequencing and due date assignment in a single machine shop with uncertain processing times

This paper considers due date assignment and sequencing for multiple jobs in a single machine shop. The processing time of each job is assumed to be uncertain and is characterized by a mean and a variance with no knowledge of the entire distribution. A heuristic procedure is developed to find job sequence and due date assignment to minimize a linear combination of three penalties: penalty on job earliness, penalty on job tardiness, and penalty associated with long due date assignment. Numerical experiments indicate that the performance of the procedure is stable and robust to job processing time distributions. In addition, the performance improves when the means and variances of job processing times are uncorrelated or negatively correlated or when the penalty of a long due date assignment is significant.     

Synthesis of aurones under neutral conditions using a deep eutectic solvent

Aurones are an interesting, but little studied member of the flavanoid family of natural products. Of the various methods available for their synthesis, the simplest involves the condensation of a coumaranone with an aldehyde. This reaction can be performed under acidic or basic conditions. We have recently discovered an effectively neutral set of conditions that employ the deep eutectic solvent comprised of choline chloride and urea as both solvent and catalyst. Modest to good yields can be achieved for a range of aldehydes, thereby facilitating further study of aurones from both a biological as well as a spectroscopic perspective.     

Design of discrete Dutch auctions with an uncertain number of bidders

The focus of this paper is on Dutch auctions where the bidding prices are restricted to a finite set of values and the number of bidders follows a Poisson distribution. The goal is to determine what the discrete bid levels should be to maximize the auctioneer’s expected revenue, which is the same as the average selling price of the object under consideration. We take a new approach to the problem by formulating the descending-price competitive bidding process as a nonlinear program. The optimal solution indicates that the interval between two successive bids should be wider as the Dutch auction progresses. Moreover, the auctioneer’s maximum expected revenue increases with the number of bid levels to be set as well as the expected number of bidders. Numerical examples are provided to illustrate the key results from this study and their managerial implications are discussed.