Elucidating the role of many-body forces in liquid water. I. Simulations of water clusters on the VRT(ASP-W) potential surfaces

We test two new potentials for water, fit to vibration-rotation tunneling (VRT) data by employing diffusion quantum Monte Carlo simulations to calculate the vibrational ground-state properties of water clusters. These potentials, VRT(ASP-W)II and VRT(ASP-W)III, are fits of the highly detailed ASP-W (anisotropic site potential with Woermer dispersion) ab initio potential to (D(2)O)(2) microwave and far-infrared data, and along with the SAPT5s (five-site symmetry adapted perturbation theory) potentials, are the most accurate water dimer potential surfaces in the literature. The results from VRT(ASP-W)II and III are compared to those from the original ASP-W potential, the SAPT5s family of potentials, and several bulk water potentials. Only VRT(ASP-W)III and the spectroscopically "tuned" SAPT5st (with N-body induction included) accurately reproduce the vibrational ground-state structures of water clusters up to the hexamer. Finally, the importance of many-body induction and three-body dispersion are examined, and it is shown that the latter can have significant effects on water cluster properties despite its small magnitude.     

Perturbation theories and wave functions for calculation of electronic polarizabilities application to DNA bases

Three different forms of perturbation theories, variational perturbation, finite perturbation and second-order, are evaluated regarding their value for calculation of electronic polarizabilities of small and intermediate size molecules. It is concluded that with the practical constraint of a small basis set the variational perturbation method is the most promising alternative for calculation of polarizabilities. For several small molecules, our calculated polarizabilities indicate that both IEHT and ab initio wave functions give values in close agreement with each other. Variational perturbation calculations of polarizabilities with IEHT wave functions also include the DNA bases.     

Ground state wave functions in the hyperspherical formalism for nuclei with A>4

The general formulation of a technically advantageous method to find the ground state solution of the Schrödinger equation in configuration space for systems with a number of particles A greater than 4 is presented. The wave function is expanded in pair-correlated hyperspherical harmonics beyond the lowest order approximation and then calculated in the Faddeev approach. A recent efficient recursive method to construct antisymmetric A-particle hyperspherical harmonics is used. The accuracy is tested for the bound state energies of nuclei with A = 6–12. The high quality of the obtained results becomes evident from a comparison with other approaches.     

Detection and Identification of Alkylating Agents by Using a Bioinspired “Chemical Nose”

Alkylating agents are simple and reactive molecules that are commonly used in many and diverse fields such as organic synthesis, medicine, and agriculture. Some highly reactive alkylating species are also being used as blister chemical‐warfare agents. The detection and identification of alkylating agents is not a trivial issue because of their high reactivity and simple structure. Herein, we report on a new multispot luminescence‐based approach to the detection and identification of alkylating agents. In order to demonstrate the potential of the approach, seven π‐conjugated oligomers and polymers bearing nucleophilic pyridine groups, 1 – 7 , were adsorbed onto a solid support and exposed to vapors of alkylators 8 – 15 . The alkylation‐induced color‐shift patterns of the seven‐spot array allow clear discrimination of the different alkylators. The spots are sensitive to minute concentrations of alkylators and, because the detection is based on the formation of new covalent bonds, these spots saturate at about 50 ppb.     

Suppression of thermal lensing effects in intra-cavity coherent combining of lasers

An efficient approach to suppress thermal lensing, when coherently combining several laser distributions, is presented. It is based on incorporating a compensating lens inside the laser cavity. The results reveal that with compensation the overall efficiencies can be more than 80% when combining four laser distributions and more than 90% when combining two laser distributions even at relatively high pulse repetition rates. A model for analyzing coherent combining is developed, where predicted results are in good agreement with the experimental results.     

Leptogenesis from supersymmetry breaking

We show that soft supersymmetry breaking terms involving the heavy sneutrinos can lead to sneutrino-antisneutrino mixing and to new sources of CP violation, which are present even if a single generation is considered. These terms are naturally present in supersymmetric versions of leptogenesis scenarios, and they induce indirect CP violation in the decays of the heavy sneutrinos, eventually generating a baryon asymmetry. This new contribution can be comparable to or even dominate over the asymmetry produced in traditional leptogenesis scenarios.     

Dicke photon trapping effects in molecular beam-foil experiments

The phenomena of delayed spontaneous emission in molecular beam-foil experiments, is interpreted as Dicke photon trapping.     

Axisymmetric motion of a pair of deformable heavy drops in an upward temperature gradient

The axisymmetric deformation and motion of interacting droplets under the combined influence of the gravitational force and a vertical temperature gradient is considered using boundary-integral techniques for creeping flow. The focus is on the case when the net thermocapillary and buoyancy forces acting on the drops are directed oppositely. When these forces are almost balanced our analysis shows that, though the deformations of the drops are apparently small, their influence on the motion is considerable. For highly deformable drops moving in a gravity field, even a small temperature gradient that almost does not effect the drops velocity may drastically change the deformation pattern and prevent the drops from breakup.     

Regularization of diffusion tensor MRI via local coordinates

We propose a novel framework for regularization of symmetric positive-definite (SPD) tensors (e.g., diffusion tensors). This framework is based on differential geometry. The space of SPD matrices, P_n, is described as a Riemannian manifold that is parameterized via the Iwasawa coordinate system. Then, distances on P_n are measured in terms of a natural GL (n)-invariant Riemannian metric. Using the Beltrami framework we construct a set of coupled geometric PDEs with respect to the Iwasawa coordinates. Then, by means of the gradient descent method these equations define the regularization flow over P_n. It appears to be that the local coordinate approach via that coordinate system results in very simple numerics that leads to fast convergence of the algorithm. We demonstrate the efficiency of this algorithm on real volumetric DTI datasets. Results of fibers tractography before and afterthe regularization process arepresented. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)