Disjoint Paths in Decomposable Digraphs

The k‐linkage problem is as follows: given a digraph and a collection of k terminal pairs such that all these vertices are distinct; decide whether D has a collection of vertex disjoint paths such that is from to for . A digraph is k‐linked if it has a k‐linkage for every choice of 2k distinct vertices and every choice of k pairs as above. The k‐linkage problem is NP‐complete already for [11] and there exists no function such that every ‐strong digraph has a k‐linkage for every choice of 2k distinct vertices of D [17]. Recently, Chudnovsky et al. [9] gave a polynomial algorithm for the k‐linkage problem for any fixed k in (a generalization of) semicomplete multipartite digraphs. In this article, we use their result as well as the classical polynomial algorithm for the case of acyclic digraphs by Fortune et al. [11] to develop polynomial algorithms for the k‐linkage problem in locally semicomplete digraphs and several classes of decomposable digraphs, including quasi‐transitive digraphs and directed cographs. We also prove that the necessary condition of being ‐strong is also sufficient for round‐decomposable digraphs to be k‐linked, obtaining thus a best possible bound that improves a previous one of . Finally we settle a conjecture from [3] by proving that every 5‐strong locally semicomplete digraph is 2‐linked. This bound is also best possible (already for tournaments) [1].     

Vibrational contributions to cubic response functions from vibrational configuration interaction response theory

In continuation of our recent paper on vibrational quadratic response functions for vibrational configuration interaction wave functions, we present in this paper a derivation and implementation of the pure vibrational cubic response function for vibrational configuration interaction wave functions. In addition, we present combined electronic and vibrational cubic response functions derived from sum-over-states expressions in the Born-Oppenheimer framework and a discussion of complicating issues. The implementation enables analytic calculation of the pure vibrational cubic response function via response theory, which constitutes a part of the vibronic cubic response function.     

Maritime inventory routing with multiple products: A case study from the cement industry

This paper considers a maritime inventory routing problem faced by a major cement producer. A heterogeneous fleet of bulk ships transport multiple non-mixable cement products from producing factories to regional silo stations along the coast of Norway. Inventory constraints are present both at the factories and the silos, and there are upper and lower limits for all inventories. The ship fleet capacity is limited, and in peak periods the demand for cement products at the silos exceeds the fleet capacity. In addition, constraints regarding the capacity of the ships’ cargo holds, the depth of the ports and the fact that different cement products cannot be mixed must be taken into consideration. A construction heuristic embedded in a genetic algorithmic framework is developed. The approach adopted is used to solve real instances of the problem within reasonable solution time and with good quality solutions.     

Vibrational coupled cluster response theory: a general implementation

The calculation of vibrational contributions to molecular properties using vibrational coupled cluster (VCC) response theory is discussed. General expressions are given for expectation values, linear response functions, and transition moments. It is shown how these expressions can be evaluated for arbitrary levels of excitation in the wave function parameterization as well as for arbitrary coupling levels in the potential and property surfaces. The convergence of the method is assessed by benchmark calculations on formaldehyde. Furthermore, excitation energies and infrared intensities are calculated for the fundamental vibrations of furan using VCC limited to up to two-mode and up to three-mode excitations, VCC[2] and VCC[3], as well as VCC with full two-mode and approximate three-mode couplings, VCC[2pt3].     

Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein

Using advanced QM/MM methods, the surprisingly negligible shift of the lowest-lying bright electronic excitation of the deprotonated p-coumaric acid (pCA(-)) within the photoactive yellow protein (PYP) is shown to stem from a subtle balance between hypsochromic and bathochromic effects. More specifically, it is found that the change in the excitation energy as a consequence of the disruption of the planarity of pCA(-) inside PYP is nearly canceled out by the shift induced by the intermolecular interactions of the chromophore and the protein as a whole. These results provide important insights about the primary absorption and the tuning of the chromophore by the protein environment in PYP.     

Variational calculation of static and dynamic vibrational nonlinear optical properties

The vibrational configuration interaction method used to obtain static vibrational (hyper)polarizabilities is extended to dynamic nonlinear optical properties in the infinite optical frequency approximation. Illustrative calculations are carried out on H(2)O and NH(3). The former molecule is weakly anharmonic while the latter contains a strongly anharmonic umbrella mode. The effect on vibrational (hyper)polarizabilities due to various truncations of the potential energy and property surfaces involved in the calculation are examined.     

Investigation of helium implantation induced blistering in InP

 Four-inch InP wafers were implanted with 100 keV helium ions with a dose of 5×10¹⁶ cm⁻² and subsequently annealed in air in the temperature range of 225-400°C in order to determine the blistering kinetics of these wafers. An Arrhenius plot of the blistering time as a function of reciprocal temperature revealed two different activation energies for the formation of surface blisters in InP. The activation energy was found to be 0.30 eV in the higher temperature regime of 300-400 °C and 0.74 eV in the lower temperature regime of 225-300 °C. The implantation induced damage was analyzed by cross-sectional transmission electron microscopy, which revealed a band of defects extending from 400-700 nm from the surface of InP. The damage band was found to be decorated with a large number of nanovoids having diameters between 2 and 5 nm. These nanovoids served as precursors for the formation of microcracks inside InP upon annealing, which led to the formation of surface blisters.