Pi-conjugated N-heterocyclic compounds: correlation of computational and electrochemical data

Electrochemical reduction potentials of a broad selection of nitrogen-containing molecules suitable as bridging (dipodal and tripodal) ligands in coordination and organometallic chemistry are reported and compared with results of semiempirical calculations. Trends of electrode potentials observed experimentally agree with respective calculated data, deviations can be explained by invoking peculiarities of the involved molecular orbitals and ligand-electrode surface interactions.     

Distributed delays stabilize ecological feedback systems

We consider the effect of distributed delays in predator-prey models and ecological food webs. Whereas the occurrence of delays in population dynamics is usually regarded a destabilizing factor leading to the extinction of species, we here demonstrate complementarily that delay distributions yield larger stability regimes than single delays. Food webs with distributed delays closely resemble nondelayed systems in terms of ecological stability measures. Thus, we state that dependence of dynamics on multiple instances in the past is an important, but so far underestimated, factor for stability in dynamical systems.     

Estimation of dynamical invariants without embedding by recurrence plots

In this paper we show that two dynamical invariants, the second order Renyi entropy and the correlation dimension, can be estimated from recurrence plots (RPs) with arbitrary embedding dimension and delay. This fact is interesting as these quantities are even invariant if no embedding is used. This is an important advantage of RPs compared to other techniques of nonlinear data analysis. These estimates for the correlation dimension and entropy are robust and, moreover, can be obtained at a low numerical cost. We exemplify our results for the Rossler system, the funnel attractor and the Mackey-Glass system. In the last part of the paper we estimate dynamical invariants for data from some fluid dynamical experiments and confirm previous evidence for low dimensional chaos in this experimental system.     

Oscillatory melting temperature of the vortex smectic phase in layered superconductors

We report on transport measurements of YBa 2Cu 3O (7-delta) single crystals with different oxygen contents in the geometry B, J ||ab (J perpendicularB). Our data show that the vortices become confined between the Cu-O planes below a well-defined temperature at which the effective size 2xi of the vortex core is approximately equal to the period of the Cu-O layers. This confinement strongly increases the vortex liquid freezing temperature. A new melting line is found separating a vortex liquid and a smectic phase, which shows an oscillatory field dependence reflecting differences between commensurate and incommensurate smectic states.     

Using temperature to tune film roughness: nonintuitive behavior in a simple system

Ag(100) homoepitaxy constitutes one of the simplest systems in which to study thin-film growth. Yet we find that the roughness variation with temperature is extraordinarily complex. Specifically, as the deposition temperature is reduced from 300 to 50 K, the roughness of 25 monolayer films first increases, then decreases, then increases again. A transition from mound formation to self-affine (semifractal) growth occurs at approximately 135 K. The underlying mechanisms are postulated. An atomistic model incorporating these mechanisms reproduces the experimental data quantitatively.     

Theoretical ROVibrational Energies (TROVE): A robust numerical approach to the calculation of rovibrational energies for polyatomic molecules

We present a new computational method with associated computer program TROVE (Theoretical ROVibrational Energies) to perform variational calculations of rovibrational energies for general polyatomic molecules of arbitrary structure in isolated electronic states. The (approximate) nuclear kinetic energy operator is represented as an expansion in terms of internal coordinates. The main feature of the computational scheme is a numerical construction of the kinetic energy operator, which is an integral part of the computation process. Thus the scheme is self-contained, i.e., it requires no analytical pre-derivation of the kinetic energy operator. It is also general, since it can be used in connection with any internal coordinates. The method represents an extension of our model for pyramidal XY₃ molecules reported previously [S.N. Yurchenko, M. Carvajal, P. Jensen, H. Lin, J.J. Zheng, W. Thiel, Mol. Phys. 103 (2005) 359]. Non-rigid molecules are treated in the Hougen-Bunker-Johns approach [J.T. Hougen, P.R. Bunker, J.W.C. Johns, J. Mol. Spectrosc. 34 (1970) 136]. In this case, the variational calculations employ a numerical finite basis representation for the large-amplitude motion using basis functions that are generated by Numerov-Cooley integration of the appropriate one-dimensional Schrödinger equation.     

MR imaging of multiple hepatic cysts in a patient with polycystic liver disease

We report a case of a 55-year-old woman with polycystic liver disease that we examined with magnetic resonance (MR) imaging, CT and ultrasound. The MR images demonstrated varying intensities in the cyst contents which we believe is due to different degrees and age of hemorrhage. Such variability among the cysts was not seen on the CT or ultrasound images.