Ab initio studies of negative ion-molecule(s) clusters present in the atmosphere. II. OH−(H2O)n for n = 0, 2, 3, 4

Ab initio calculations are performed with 6–31G basis set to study the geometry and binding of the H₃O, H₅O, H₇O, and H₉O complexes. The H₃O complex is also investigated with the 6–31 G* basis set and MP 2 (Moller–Plesset perturbation theory of second order).     

The oxetane ring in taxol

Numerous structure-activity studies combining synthesis and bioassay have been performed for the anti-cancer drug Taxol. The four-membered D-ring, an oxetane, is one of four structural features regarded to be essential for biological activity. This proposition is examined by application of a Taxol-epothilone minireceptor, K(i) estimation for microtubule binding and docking of Taxol analogues into a model of the Taxol-tubulin complex. In this way, we evaluate the two characteristics considered responsible for oxetane function: (1) rigidification of the tetracyclic Taxol core to provide an appropriate framework for presenting the C-2, C-4, C-13 side chains to the microtubule protein and (2) service as a hydrogen-bond acceptor. An energy decomposition analysis for a series of Taxol analogues demonstrates that the oxetane ring clearly operates by both mechanisms. However, a broader analysis of four-membered ring containing compounds, C- and D-seco derivatives, and structures with no oxetane equivalent underscores that the four-membered ring is not necessary for Taxol analogue bioactivity. Other functional groups and ligand-protein binding characteristics are fully capable of delivering Taxol biobehavior as effectively as the oxetane D-ring. This insight may contribute to the design and development of novel anticancer drugs.     

Beam splitting on weak illumination

We demonstrate, in both two and three dimensions, how a self-guided beam in a non-Kerr medium is split into two beams on weak illumination. We also provide an elegant physical explanation that predicts the universal character of the observed phenomenon. Possible applications of our findings to guiding light with light are also discussed.     

Thermal studies of the spin liquid state and analog to the He melting curve in a geometrically frustrated magnet

Gadolinium gallium garnet, Gd₃Ga₅O₁₂ (GGG) has an extraordinary low-temperature phase diagram. Although the Curie–Weiss temperature of GGG is −2 K, GGG shows no long-range order down to T0.4 K. At low temperatures GGG has a spin glass phase at low fields (0.1 T), a field-induced long-range ordered antiferromagnetic state at fields of between 0.7 and 1.3 T, and, at intermediate fields, an apparent spin-liquid state without long-range order. We have characterized the intermediate field (IF) state through heat capacity, thermal conductivity, and magnetocaloric measurements. Our results show a sharp high-field phase boundary of the thermal irreversibility of the spin glass phase of GGG implying that the intermediate field phase is distinct from the spin glass. The lower field boundary of the AFM phase is shown to have distinct minimum at T0.2 K, in analogy to the minimum in the melting curve of ⁴He. The existence of such a minimum is confirmed by measurements of the latent heat of the transition below that temperature.