Master chemotherapy planning and clinicians rostering in a hospital outpatient cancer centre

Central European Journal of Operations Research - In the past years, the number of patients in need of chemotherapy treatments has been constantly increasing. Chemotherapy treatments must be...     

Catalytic Enantioselective Synthesis of N,Cα,Cα‐Trisubstituted α‐Amino Acid Derivatives Using 1H‐Imidazol‐4(5H)‐ones as Key Templates

1H‐Imidazol‐4(5H)‐ones are introduced as novel nucleophilic α‐amino acid equivalents in asymmetric synthesis. These compounds not only allow highly efficient construction of tetrasubstituted stereogenic centers, but unlike hitherto known templates, provide direct access to N‐substituted (alkyl, allyl, aryl) α‐amino acid derivatives.     

Changes in the Effective Parameters of Averaged Motion in Nonlinear Systems Subject to Noise

We discuss how the effective parameters characterising averaged motion in nonlinear systems are affected by noise (random fluctuations). In this approach to stochastic dynamics, the stochastic system is replaced by its deterministic equivalent but with noise-dependent parameters. We show that it can help to resolve certain paradoxes and that it has a utility extending far beyond its usual application in passing from the microscopic equations of motion to the macroscopic ones. As illustrative examples, we consider the diode-capacitor circuit, a Brownian ratchet, and a generic stochastic resonance system. In the latter two cases we calculate for the first time their effective parameters of averaged motion as functions of noise intensity. We speculate that many other stochastic problems can be treated in a similar way. PACS: 05.10.Gg, 05.40.-a, 05.40.Jc     

A new insight into the understanding of the collapsed form of poly(N-isopropylacrylamide) molecules

Possible collapsed forms of poly(N-isopropylacrylamide) molecules are reviewed on the basis of first principle calculations. Various configurations and associated conformations are detailed. The calculated optimized structures exhibit different possibilities of creating networks of intra-molecular bonds of the hydrogen type. We show that the most remarkable one is able to form a local, self-saturated and well ordered helix. We also indicate in which direction the synthesis of the molecule should be oriented to improve its global behavior in term of hydrophobic/hydrophilic behavior.     

Effect of Ni and Co impurities on the electronic structure and magnetic properties of BCC iron

A theory of disordered binary alloys A_xB_1−x (A=Ni, Co; B=Fe; x0.06) is used to determine the changes in the electronic structure and magnetic properties of body centered cubic (BCC) iron induced by doping with nickel and cobalt impurities. This approximation is an extension of the cluster-Bethe lattice method, in which we incorporate electronic correlations, itinerant and localized nature of electrons 3d, and both long-range and short-range chemical correlations. The magnetism is described by means of a Hubbard Hamiltonian that in conjunction with Green's functions techniques is used to calculate local densities of electronic states. For it we take an atom in the real lattice and it is joined to a Bethe's lattice with like coordination number. The magnetic moments on sites occupied for A and B atoms are obtained self-consistently. Nickel and cobalt impurities in BCC iron can provide crucial information on the modification of the electronic band structure and magnetic moments from pure Fe. The results obtained are compared with those of both pure Fe and binary alloys of Co–Fe and Ni–Fe, which have been obtained by other authors using methods such as: first-principles electronic structure calculations using the layer Korringa–Kohn–Rostoker (KKR), the full-potential linearized augmented plane wave method, the KKR coherent potential approximation combined with the local-density functional method and by the tight-binding linear-muffin-tin orbitals method, obtained good agree. These results and other that recently we have published indicate to us that our methodology can be a new alternative for calculations of the electronic structure and magnetic properties of impurities and alloys of ferromagnetic transition metals.