nbo analysis and density functional theory (dft: b3lyp/6-311+g**) based method were used to study the impacts of the anomeric effects (ae) on the conformational properties of 2-methoxy-1,2,4,5-tetrahydro-benzo[d]oxepine (1), -thiepine (2) and -selenepine (3). the gibbs free energy difference (geq–gax) values (i.e. δgeq-ax) at 298.15 k and 1 atm between the axial and equatorial conformations inc...

Cation–π interactions are considered to be among the most important strong noncovalent in aqueous solutions and as regulators of various biological phenomena, including adhesion, signal transduction, liquid–liquid phase separation (LLPS). Despite their significant roles, cation–π environments not systematically experimentally understood. Here, we directly examined between cationic aromatic moie...

We introduce Interaction Calculus (IC), a monotonic action logic that could be used to express concurrency, rami…cations, quali…cation constraints, natural actions and interactions. The novel elements of IC are action ontologies and interactions. Action ontologies structured by subsumption hierarchy allow us to design a new solution of quali…cation problem for concurrent actions. We attempt to ...

Bacterial promoters are recognized by RNA polymerase (RNAP) σ subunit, which specifically interacts with the -10 and -35 promoter elements. Here, we provide evidence that the β' zipper, an evolutionarily conserved loop of the largest subunit of RNAP core, interacts with promoter spacer, a DNA segment that separates the -10 and -35 promoter elements, and facilitates the formation of stable close...

We present an approach for the treatment of Feature Interactions in Intelligent Networks. The approach is based on the formal description technique Estelle and consists of three steps. For the rst step, a speci cation style supporting the integration of additional features into a basic service is introduced. As a result, feature integration is achieved by adding speci cation text, i.e. on a pur...

We have examined the local structure of PbMg1/3Nb2/3O3uPbTiO3 (PMN-PT) and PbZn1/3Nb2/3O3uPbTiO3 (PZN-PT) solid solutions using density functional theory. We find that the directions and magnitudes of cation displacement can be explained by an interplay of cation-oxygen bonding, electrostatic dipole-dipole interactions, and short-range direct and through oxygen PbuB-cation repulsive interaction...

UAB-FT-597, UB-ECM-PF-06/03, hep-ph/0601191 We compute and analyze the Flavor-Changing Neutral Current (FCNC) interactions of Minimal Supersymmetric Standard Model Higgs bosons (h ≡ h, H, A) with heavy quarks (top and bottom), focusing on the strongly-interacting sector. We correlate the Higgs bosons production cross-section at the LHC with the FCNC decay branching ratios and find the maximum a...

Universal properties of the zero temperature superconductor-insulator transition in two-dimensional amorphous films are studied by extensive Monte Carlo simulations of bosons in a disordered medium. We report results for both short-range and long-range Coulomb interactions for several different points in parameter space. In all cases we observe a transition from a superconducting phase to an in...