New pi-extended water-soluble squaraines as singlet oxygen generators

[graph: see text] Condensation of squaric acid with a number of differently substituted 2-pyrrolyl derivatives afforded three new classes of squaraines. Their sharp and intense absorption bands in the biological window (700-900 nm), inherent singlet oxygen generation capabilities, together with proper functionalization allowing good water solubility make them suitable candidates as new non-porphyrinic singlet oxygen photosensitizers for photodynamic therapy (PDT).     

Effects of deformability, uneven surface charge distributions, and multipole moments on biocolloid electrophoretic migration

Liposomes have been widely used as cellular and bioparticle mimics due to their lipid bilayer structure and relative ease of production and manipulation. Such biocolloids are frequently characterized by capillary electrophoresis (CE), which promises a wealth of information about such properties as surface charge, composition, and rigidity. The applicability of this information is somewhat limited, however, since it is interpreted with colloidal theories that do not account for the unique properties of biocolloids. In this work, the effects of deformability, mobile surface charges, intrinsic polarizability, and uneven surface charge distributions are incorporated into colloidal theories in order to better model the electrophoretic behaviors of liposomes.     

Rational Krylov methods for fractional diffusion problems on graphs

BIT Numerical Mathematics - In this paper we propose a method to compute the solution to the fractional diffusion equation on directed networks, which can be expressed in terms of the graph...     

Examination of the electrophoretic behavior of liposomes

The electromigration of liposomes is a complex process resulting in many unexpected behaviors that are difficult to address with existing theories. In this study, the electrophoretic behaviors of liposome populations under various conditions were examined through the use of capillary electrophoresis and the results compared to classical electrokinetic, colloid, and spheroid theories. To elucidate the possible effects of applied field strength, bilayer rigidity, and surface charge on these behaviors, the electrophoretic mobilities of liposome populations were monitored while varying the applied potential, ionic strength of the medium, and the surface charge and cholesterol content of the liposomes. On the basis of comparisons made to the theoretical predictions, our results suggest that liposomal deformation and field-induced polarization may occur during electrophoresis and these mechanisms help to describe many of the observed behaviors.     

Ab initio path-integral molecular dynamics

A path-integral molecular dynamics technique for strongly interacting atoms using ab initio potentials derived from density functional theory is implemented. This allows the efficient inclusion of nuclear quantum dispersion in ab initio simulations at finite temperatures. We present an application to the quantum cluster H ₅ ⁺ .     

Integer linear programming models for 2-staged two-dimensional Knapsack problems

 We are given a unique rectangular piece of stock material S, with height H and width W, and a list of m rectangular shapes to be cut from S. Each shape's type i (i = 1, ..., m) is characterized by a height , a width , a profit , and an upper bound ub _i indicating the maximum number of items of type i which can be cut. We refer to the Two-Dimensional Knapsack (TDK) as the problem of determining a cutting pattern of S maximizing the sum of the profits of the cut items. In particular, we consider the classical variant of TDK in which the maximum number of cuts allowed to obtain each item is fixed to 2, and we refer to this problem as 2-staged TDK (2TDK). For the 2TDK problem we present two new Integer Linear Programming models, we discuss their properties, and we compare them with other formulations in terms of the LP bound they provide. Finally, both models are computationally tested within a standard branch-and-bound framework on a large set of instances from the literature by reinforcing them with the addition of linear inequalities to eliminate symmetries. Received: October 17, 2000 / Accepted: December 19, 2001 Published online: September 27, 2002 Key words. packing – cutting – integer linear programming     

Properties of balanced and perfect matrices

In this paper we define wheel matrices and characterize some properties of matrices that are perfect but not balanced. A consequence of our results is that if a matrixA is perfect then we can construct a polynomial number of submatricesA _I,,A _n ofA such thatA is balanced if and only if all the submatricesA ₁,,A _n ofA are perfect. This implies that if the problem of testing perfection is polynomially solvable, then so is the problem of testing balancedness.Partial support under NSF Grants DMS-8606188, ECS-8800281 and DDM-8800281.     

Solvent effects on charge spatial extent in DNA and implications for transfer

To clarify the role played by water in facilitating long-range DNA charge transport, carefully designed, state-of-the-art, self-interaction corrected density-functional quantum mechanical and molecular mechanical (SIC-QM/MM) simulations are performed for the first time on two ionized adenine:thymine bridge models in explicit water solvent at finite temperature. For random solvent configurations, the charge is partially delocalized. However, a charge localization on different, well-separated adenines can be induced and is correlated with a restructuring of their first solvation shells. Thus, the importance of water in the mechanism of long-range charge transport is explicitly demonstrated, and the microscopic conditions for a charge localization are revealed.     

General criterion to discern between coherent and incoherent synthesis of broadband coherent anti‐Stokes Raman spectra

Recently, the ordinary qualitative criterion on how to distinguish between coherent and incoherent convolutions of broadband coherent anti‐Stokes Raman (CARS) signals generated by degenerate pump lasers has been revised in view of a quantitative analysis. The revision has established that incoherent CARS approach can be justified as unitary limit of the function ] erfc(Γ/σ₁)/σ₁, where Γ and σ₁ are respectively the spectral widths of the Raman line and the degenerate pump lasers. The result was, however, limited to nonoverlapping Raman lines. In this work, the extension to a more common situation of closely spaced Raman transitions is considered. For large overlap between adjacent Raman lines, the new analysis suggests significant deviations from the previous result. Weak line mixing is also taken into consideration. Nonetheless, all types of deviations are characterized by a common tendency toward the incoherent limit. Copyright © 2007 John Wiley & Sons, Ltd.