Disorders of Transepidermal Elimination

Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/65203/1/j.1365-4362.1985.tb05799.x.pd

Therapygenetics: using genetic markers to predict response to psychological treatment for mood and anxiety disorders

Considerable variation is evident in response to psychological therapies for mood and anxiety disorders. Genetic factors alongside environmental variables and gene-environment interactions are implicated in the etiology of these disorders and it is plausible that these same factors may also be important in predicting individual differences in response to psychological treatment. In this article, we review the evidence that genetic variation influences psychological treatment outcomes with a primary focus on mood and anxiety disorders. Unlike most past work, which has considered prediction of response to pharmacotherapy, this article reviews recent work in the field of therapygenetics, namely the role of genes in predicting psychological treatment response. As this is a field in its infancy, methodological recommendations are made and opportunities for future research are identified

Density functional theory study of electric and magnetic properties of hexafluorobenzene in the vapor phase

A series of electric and magnetic properties of hexafluorobenzene have been calculated, including the electric dipole polarizability, magnetizability, electric quadrupole moment, and nonlinear mixed electric dipole-magnetic dipole-electric quadrupole hyperpolarizabilities needed to obtain estimates of the Kerr, Cotton-Mouton, Buckingham, Jones, and magnetoelectric birefringences in the vapor phase. Time-dependent density-functional theory was employed for the calculation of linear-, quadratic, and cubic response functions. A number of density functionals have been considered, along with Sadlej’s triple-z basis set and the augmented correlation-consistent polarized valence double zeta and augmented correlation-consistent polarized valence triple zeta basis sets. Comparisons have been made with experiment where possible. The analysis of results allows for an assessment of the capability of time-dependent density-functional theory for high-order electromagnetic properties of an electron-rich system such as hexafluorobenzene

Dissolved inorganic carbon export across the soil/stream interface and its fate in a boreal headwater stream

The aim of this investigation was to determine the lateral export of dissolved inorganic carbon (DIC) from soils of a Swedish boreal forest to a first order stream and to estimate the partitioning of this DIC into CO2 evasion from the stream surface and the DIC pool exported down through the catchment by streamwater. The groundwater entering the stream was supersaturated with CO2 with values as high as 17 times equilibrium with the atmosphere. Up to 90% of the estimated daily soil DIC export to the stream was emitted to the atmosphere as CO2 within 200 m of the water entering the stream. The annual DIC export from the soil to the stream was estimated to be 3.2 ((0.1) g C m-2 yr-1 (normalized to catchment size). Ninety percent of the variation in soil DIC export could be explained by the variation in groundwater discharge and the DIC concentrations per se,were of minor importance. Asignificant correlation (R2 ) 0.74, P < 0.01) between soil DIC export and CO2 emission from the stream surface suggests that emission dynamics were primarily driven by the export of terrestrial DIC and that in-stream processes were less important. Our results reveal that current budget estimates of lateral DIC export from soils to aquatic conduits need to be revised because they do not account for conditions prevailing in headwater streams. Any quantification of lateral stream C export and CO2 emissions from freshwater systems must include headwater streams as well as the lower parts of the aquatic conduit

DALTON Release 2 Program

The dalton program system is designed to allow convenient, automated determination of a large number of molecular properties based on an HF, DFT, MP2, coupled cluster, or MCSCF reference wave function. Additions to the Dalton 2.0 release include density functional theory implemented fully up to quadratic response theory for closed-shell systems, as well as second derivatives for properties involving perturbation-dependent basis sets such a molecular Hessians, magnetizabilities and nuclear shieldings. Also available is the NEVPT2 approach (the n-electron valence second-order perturbation theory) for calculating accurate energetics of multireference-based systems including also dynamic electron correlation, and highly accurate MP2-R12 methods are available for high-accuracy energetics of singlereference dominated closed-shell systems