Interpolation of multidimensional diabatic potential energy matrices

A method for constructing diabatic potential energy matrices by interpolation of ab initio quantum chemistry data is described and tested. This approach is applicable to any number of interacting electronic states, and relies on a formalism and a computational procedure that are more general than those presented previously for the case of two electronic states. The method is tested against an analytic model for three interacting electronic states of NH₃⁺

Bacteria-mediated aggregation of the marine phytoplankton Thalassiosira weissflogii and Nannochloropsis oceanica

Funder: Australian Government Research Training Program ScholarshipFunder: University of Technology Sydney Climate Change Cluster (C3)Abstract: The ecological relationships between heterotrophic bacteria and marine phytoplankton are complex and multifaceted, and in some instances include the bacteria-mediated aggregation of phytoplankton cells. It is not known to what extent bacteria stimulate aggregation of marine phytoplankton, the variability in aggregation capacity across different bacterial taxa or the potential role of algogenic exopolymers in this process. Here we screened twenty bacterial isolates, spanning nine orders, for their capacity to stimulate aggregation of two marine phytoplankters, Thalassiosira weissflogii and Nannochloropsis oceanica. In addition to phytoplankton aggregation efficiency, the production of exopolymers was measured using Alcian Blue. Bacterial isolates from the Rhodobacterales, Flavobacteriales and Sphingomonadales orders stimulated the highest levels of cell aggregation in phytoplankton cultures. When co-cultured with bacteria, exopolymer concentration accounted for 34.1% of the aggregation observed in T. weissflogii and 27.7% of the aggregation observed in N. oceanica. Bacteria-mediated aggregation of phytoplankton has potentially important implications for mediating vertical carbon flux in the ocean and in extracting phytoplankton cells from suspension for biotechnological applications

Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study

Evenhuis CR, Manthe U. Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study. The Journal of Physical Chemistry A. 2011;115(23):5992-6001.The photodissociation of methyl iodide in the A band is studied by full-dimensional (9D) wave packet dynamics calculations using the multiconfigurational time-dependent Hartree approach. The potential energy surfaces employed are based on the diabatic potentials of Xie et al. [J. Phys. Chem. A 2000, 104, 1009] and the vertical excitation energy is taken from recent ab initio calculations [Alekseyev et al. J. Chem. Phys. 2007, 126, 234102]. The absorption spectrum calculated for exclusively parallel excitation agrees well with the experimental spectrum of the A band. The electronic population dynamics is found to be strongly dependent on the motion in the torsional coordinate related to the H-3-C-I bend, which presumably is an artifact of the diabatic model employed. The calculated fully product state-selected partial spectra can be interpreted based on the reflection principle and suggests strong coupling between the C-I stretching and the H-3-C-I bending motions during the dissociation process. The computed rotational and vibrational product distributions typically reproduce the trends seen in the experiment In agreement with experiment, a small but significant excitation of the total symmetric stretching and the asymmetric bending modes of the methyl fragment can be seen. In contrast, the umbrella mode of the methyl is found to be too highly excited in the calculated distributions

Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates

Viel A, Eisfeld W, Evenhuis CR, Manthe U. Photoionization-induced dynamics of the ammonia cation studied by wave packet calculations using curvilinear coordinates. Chemical Physics. 2008;347(1-3):331-339.The determination of the photoelectron spectrum of NH3 and of the internal conversion dynamics of NH3+ recently published [A. Viel, W. Eisfeld, S. Neumann, W. Domcke, U. Manthe, J. Chem. Phys. 124 (2006) 214306] is complemented by the investigation of the effect of the vibrational angular momenta couplings on the dynamics. The multi-configurational time-dependent Hartree method is used to propagate a wave packet on the analytical anharmonic six-dimensional three-sheeted potential energy surface for the ground and first excited states of the ammonia cation. Curvilinear coordinates and the associated quasi-exact kinetic energy operator suitable for the multi-configurational time-dependent Hartree scheme are employed. A non-negligible effect of the use of Cartesian normal modes instead of the curvilinear coordinates is observed on the low energy part of the photoelectron spectrum. However, the three different time scales found in the dynamical calculations for the second absorption band are very similar regardless of the use of either normal modes or curvilinear coordinates. (C) 2007 Elsevier B.V. All rights reserved

Bacteria-mediated aggregation of the marine phytoplankton Thalassiosira weissflogii and Nannochloropsis oceanica

Funder: Australian Government Research Training Program ScholarshipFunder: University of Technology Sydney Climate Change Cluster (C3)Abstract: The ecological relationships between heterotrophic bacteria and marine phytoplankton are complex and multifaceted, and in some instances include the bacteria-mediated aggregation of phytoplankton cells. It is not known to what extent bacteria stimulate aggregation of marine phytoplankton, the variability in aggregation capacity across different bacterial taxa or the potential role of algogenic exopolymers in this process. Here we screened twenty bacterial isolates, spanning nine orders, for their capacity to stimulate aggregation of two marine phytoplankters, Thalassiosira weissflogii and Nannochloropsis oceanica. In addition to phytoplankton aggregation efficiency, the production of exopolymers was measured using Alcian Blue. Bacterial isolates from the Rhodobacterales, Flavobacteriales and Sphingomonadales orders stimulated the highest levels of cell aggregation in phytoplankton cultures. When co-cultured with bacteria, exopolymer concentration accounted for 34.1% of the aggregation observed in T. weissflogii and 27.7% of the aggregation observed in N. oceanica. Bacteria-mediated aggregation of phytoplankton has potentially important implications for mediating vertical carbon flux in the ocean and in extracting phytoplankton cells from suspension for biotechnological applications

Healthy ageing - Adults with intellectual disabilities: Physical health issues

This report has been prepared by the Ageing Special Interest Research Group of the International Association for the Scientific Study of Intellectual Disabilities (IASSID) in collaboration with the Department of Mental Health and Substance Dependence and the Programme on Ageing and Health, World Health Organization (WHO), Geneva, Switzerland, and all rights are reserved by the above mentioned organization. The document may, however, be freely reviewed, abstracted, reproduced or translated in part, but not for sale or use in conjunction with commercial purposes. It may also be reproduced in full by non-commercial entities for information or for educational purposes with prior permission from WHO/IASSID. The document is likely to be available in other languages also