A powerful route minimization heuristic for the vehicle routing problem with time windows

We suggest an efficient route minimization heuristic for the vehicle routing problem with time windows. The heuristic is based on the ejection pool, powerful insertion and guided local search strategies. Experimental results on the Gehring and Homberger’s benchmarks demonstrate that our algorithm outperforms previous approaches and found 18 new best-known solutions.     

Formation of nickeladihydropyran by oxidative addition of cyclopropyl ketone. Key intermediate in nickel-catalyzed cycloaddition

Cyclopropyl phenyl ketone underwent oxidative addition to Ni(PCy3) generated from Ni(cod)2 and PCy3 to give a nickeladihydropyran, which is a key intermediate for the Ni(0)-catalyzed homo- or heterocycloaddition to give cyclopentane compounds having two carbonyl substituents at the 1,3-position.     

Two-dimensional Raman spectra of atomic solids and liquids

We calculate third- and fifth-order Raman spectra of simple atoms interacting through a soft-core potential by means of molecular-dynamics (MD) simulations. The total polarizability of molecules is treated by the dipole-induced dipole model. Two- and three-body correlation functions of the polarizability at various temperatures are evaluated from equilibrium MD simulations based on a stability matrix formulation. To analyze the processes involved in the spectroscopic measurements, we divide the fifth-order response functions into symmetric and antisymmetric integrated response functions; the symmetric one is written as a simple three-body correlation function, while the antisymmetric one depends on a stability matrix. This analysis leads to a better understanding of the time scales and molecular motions that govern the two-dimensional (2D) signal. The 2D Raman spectra show novel differences between the solid and liquid phases, which are associated with the decay rates of coherent motions. On the other hand, these differences are not observed in the linear Raman spectra.     

Structural scaffold of 18-crown-6 tetracarboxylic Acid for optical resolution of chiral amino acid: x-ray crystal analyses of complexes of D- and L-isomers of serine and glutamic acid

(+)-18-crown-6 tetracarboxylic acid (18C6H4) has been used as a chiral selector for D/L-amino acids in HPLC, where L-isomer is usually eluted prior to D-isomer, except for the case of serine. To clarify why serine exhibits the reverse order for the elusion, the chiral interactions of D- and L-serines with (+)-18C6H4 were investigated by the X-ray single crystal analyses, together with the case of D- and L-glutamic acids, which exhibit the usual elution order in HPLC. The backbone structures (amino, Calpha-H and carboxyl groups) of these four amino acids showed the nearly same interaction with (+)-18C6H4 despite their different chirality. In contrast, the hydroxyl group of L-serine side chain formed a hydrogen bond with the carboxyl group of (+)-18C6H4, whereas such a interaction was not formed for the side chain of D-serine and D- and L-glutamic acids. Thus, it was shown that the exception of D/L-serine from the first elution rule of L-isomer in HPLC is due to the presence and absence of a hydrogen bond formation of its side chain OH group.     

Creating Very True Quantum Algorithms for Quantum Energy Based Computing

An interpretation of quantum mechanics is discussed. It is assumed that quantum is energy. An algorithm by means of the energy interpretation is discussed. An algorithm, based on the energy interpretation, for fast determining a homogeneous linear function f(x) := s.x = s ₁ x ₁ + s ₂ x ₂ + ? + s _N x _N is proposed. Here x = (x ₁, … , x _N ), x _j ∈ R and the coefficients s = (s ₁, … , s _N ), s _j ∈ N. Given the interpolation values \((f(1), f(2),...,f(N))=\vec {y}\), the unknown coefficients \(s = (s_{1}(\vec {y}),\dots , s_{N}(\vec {y}))\) of the linear function shall be determined, simultaneously. The speed of determining the values is shown to outperform the classical case by a factor of N. Our method is based on the generalized Bernstein-Vazirani algorithm to qudit systems. Next, by using M parallel quantum systems, M homogeneous linear functions are determined, simultaneously. The speed of obtaining the set of M homogeneous linear functions is shown to outperform the classical case by a factor of N × M.     

New Method of Calculating a Multiplication by using the Generalized Bernstein-Vazirani Algorithm

We present a new method of more speedily calculating a multiplication by using the generalized Bernstein-Vazirani algorithm and many parallel quantum systems. Given the set of real values \(\{a_{1},a_{2},a_{3},\ldots ,a_{N}\}\) and a function \(g:\textbf {R}\rightarrow \{0,1\}\), we shall determine the following values \(\{g(a_{1}),g(a_{2}),g(a_{3}),\ldots , g(a_{N})\}\) simultaneously. The speed of determining the values is shown to outperform the classical case by a factor of \(N\). Next, we consider it as a number in binary representation; M₁ = (g(a₁),g(a₂),g(a₃),…,g(a _N )). By using \(M\) parallel quantum systems, we have \(M\) numbers in binary representation, simultaneously. The speed of obtaining the \(M\) numbers is shown to outperform the classical case by a factor of \(M\). Finally, we calculate the product; \( M_{1}\times M_{2}\times \cdots \times M_{M}. \) The speed of obtaining the product is shown to outperform the classical case by a factor of N × M.     

Molecular origin of differences in hole and electron mobility in amorphous Alq3--a multiscale simulation study

In order to determine the molecular origin of the difference in electron and hole mobilities of amorphous thin films of Alq(3) (meridional Alq(3) (tris(8-hydroxyquinoline) aluminium)) we performed multiscale simulations covering quantum mechanics, molecular mechanics and lattice models. The study includes realistic disordered morphologies, polarized site energies to describe diagonal disorder, quantum chemically calculated transfer integrals for the off-diagonal disorder, inner sphere reorganization energies and an approximative scheme for outer sphere reorganization energies. Intermolecular transfer rates were calculated via Marcus-theory and mobilities were simulated via kinetic Monte Carlo simulations and by a Master Equation approach. The difference in electron and hole mobility originates from the different localization of charge density in the radical anion (more delocalized) compared to the radical cation (more confined). This results in higher diagonal disorder for holes and less favourable overlap properties for the hole transfer integrals leading to an overall higher electron mobility.     

Exploring chemistry with the fragment molecular orbital method

The fragment molecular orbital (FMO) method makes possible nearly linear scaling calculations of large molecular systems, such as water clusters, proteins and DNA. In particular, FMO has been widely used in biochemical applications involving protein-ligand binding and drug design. The method has been efficiently parallelized suitable for petascale computing. Many commonly used wave functions and solvent models have been interfaced with FMO. We review the historical background of FMO, and summarize its method development and applications.