First-principle density-functional calculation of the Raman spectra of BEDT-TTF

We present a first-principles density-functional calculation for the Raman spectra of a neutral BEDT-TTF molecule. Our results are in excellent agreement with experimental results. We show that a planar structure is not a stable state of a neutral BEDT-TTF molecule. We consider three possible conformations and discuss their relation to disorder in these systems.Comment: 3 pages, 2 figures, submitted to the proceedings of ISCOM 200

Kondo resonances and anomalous gate dependence of electronic conduction in single-molecule transistors

We report Kondo resonances in the conduction of single-molecule transistors based on transition metal coordination complexes. We find Kondo temperatures in excess of 50 K, comparable to those in purely metallic systems. The observed gate dependence of the Kondo temperature is inconsistent with observations in semiconductor quantum dots and a simple single-dot-level model. We discuss possible explanations of this effect, in light of electronic structure calculations.Comment: 5 pages, four figures. Supplementary material at http://www.ruf.rice.edu/~natelson/publications.htm

Colonial legacies: shaping African cities

Differential institutions imposed during colonial rule continue to affect the spatial structure and urban interactions in African cities. Based on a sample of 318 cities across 28 countries using satellite data on built cover over time, Anglophone origin cities sprawl compared to Francophone ones. Anglophone cities have less intense land use and more irregular layout in the older colonial portions of cities, and more leapfrog development at the extensive margin. Results are impervious to a border experiment, many robustness tests, measures of sprawl, and sub-samples. Why would colonial origins matter? The British operated under indirect rule and a dual mandate within cities, allowing colonial and native sections to develop without an overall plan and coordination. In contrast, integrated city planning and land allocation mechanisms were a feature of French colonial rule, which was inclined to direct rule. The results also have public policy relevance. From the Demographic and Health Survey, similar households, which are located in areas of the city with more leapfrog development, have poorer connections to piped water, electricity, and landlines, presumably because of higher costs of providing infrastructure with urban sprawl

PAN AIR: A computer program for predicting subsonic or supersonic linear potential flows about arbitrary configurations using a higher order panel method. Volume 4: Maintenance document (version 1.1)

The Maintenance Document is a guide to the PAN AIR software system, a system which computes the subsonic or supersonic linear potential flow about a body of nearly arbitrary shape, using a higher order panel method. The document describes the over-all system and each program module of the system. Sufficient detail is given for program maintenance, updating and modification. It is assumed that the reader is familiar with programming and CDC (Control Data Corporation) computer systems. The PAN AIR system was written in FORTRAN 4 language except for a few COMPASS language subroutines which exist in the PAN AIR library. Structured programming techniques were used to provide code documentation and maintainability. The operating systems accommodated are NOS 1.2, NOS/BE and SCOPE 2.1.3 on the CDC 6600, 7600 and Cyber 175 computing systems. The system is comprised of a data management system, a program library, an execution control module and nine separate FORTRAN technical modules. Each module calculates part of the posed PAN AIR problem. The data base manager is used to communicate between modules and within modules. The technical modules must be run in a prescribed fashion for each PAN AIR problem. In order to ease the problem of supplying the many JCL cards required to execute the modules, a separate module called MEC (Module Execution Control) was created to automatically supply most of the JCL cards. In addition to the MEC generated JCL, there is an additional set of user supplied JCL cards to initiate the JCL sequence stored on the system

PAN AIR: A computer program for predicting subsonic or supersonic linear potential flows about arbitrary configurations using a higher order panel method. Volume 2: User's manual (version 3.0)

A comprehensive description of user problem definition for the PAN AIR (Panel Aerodynamics) system is given. PAN AIR solves the 3-D linear integral equations of subsonic and supersonic flow. Influence coefficient methods are used which employ source and doublet panels as boundary surfaces. Both analysis and design boundary conditions can be used. This User's Manual describes the information needed to use the PAN AIR system. The structure and organization of PAN AIR are described, including the job control and module execution control languages for execution of the program system. The engineering input data are described, including the mathematical and physical modeling requirements. Version 3.0 strictly applies only to PAN AIR version 3.0. The major revisions include: (1) inputs and guidelines for the new FDP module (which calculates streamlines and offbody points); (2) nine new class 1 and class 2 boundary conditions to cover commonly used modeling practices, in particular the vorticity matching Kutta condition; (3) use of the CRAY solid state Storage Device (SSD); and (4) incorporation of errata and typo's together with additional explanation and guidelines

Mice lacking C1q or C3 show accelerated rejection of minor H disparate skin grafts and resistance to induction of tolerance

Complement activation is known to have deleterious effects on organ transplantation. On the other hand, the complement system is also known to have an important role in regulating immune responses. The balance between these two opposing effects is critical in the context of transplantation. Here, we report that female mice deficient in C1q (C1qa(−/−)) or C3 (C3(−/−)) reject male syngeneic grafts (HY incompatible) at an accelerated rate compared with WT mice. Intranasal HY peptide administration, which induces tolerance to syngeneic male grafts in WT mice, fails to induce tolerance in C1qa(−/−) or C3(−/−) mice. The rejection of the male grafts correlated with the presence of HY D(b)Uty-specific CD8(+) T cells. Consistent with this, peptide-treated C1qa(−/−) and C3(−/−) female mice rejecting male grafts exhibited more antigen-specific CD8(+)IFN-γ(+) and CD8(+)IL-10(+) cells compared with WT females. This suggests that accumulation of IFN-γ- and IL-10-producing T cells may play a key role in mediating the ongoing inflammatory process and graft rejection. Interestingly, within the tolerized male skin grafts of peptide-treated WT mice, IFN-γ, C1q and C3 mRNA levels were higher compared to control female grafts. These results suggest that C1q and C3 facilitate the induction of intranasal tolerance

PAN AIR: A computer program for predicting subsonic or supersonic linear potential flows about arbitrary configurations using a higher order panel method. Volume 4: Maintenance document (version 3.0)

The Maintenance Document Version 3.0 is a guide to the PAN AIR software system, a system which computes the subsonic or supersonic linear potential flow about a body of nearly arbitrary shape, using a higher order panel method. The document describes the overall system and each program module of the system. Sufficient detail is given for program maintenance, updating, and modification. It is assumed that the reader is familiar with programming and CRAY computer systems. The PAN AIR system was written in FORTRAN 4 language except for a few CAL language subroutines which exist in the PAN AIR library. Structured programming techniques were used to provide code documentation and maintainability. The operating systems accommodated are COS 1.11, COS 1.12, COS 1.13, and COS 1.14 on the CRAY 1S, 1M, and X-MP computing systems. The system is comprised of a data base management system, a program library, an execution control module, and nine separate FORTRAN technical modules. Each module calculates part of the posed PAN AIR problem. The data base manager is used to communicate between modules and within modules. The technical modules must be run in a prescribed fashion for each PAN AIR problem. In order to ease the problem of supplying the many JCL cards required to execute the modules, a set of CRAY procedures (PAPROCS) was created to automatically supply most of the JCL cards. Most of this document has not changed for Version 3.0. It now, however, strictly applies only to PAN AIR version 3.0. The major changes are: (1) additional sections covering the new FDP module (which calculates streamlines and offbody points); (2) a complete rewrite of the section on the MAG module; and (3) strict applicability to CRAY computing systems

Autoimmune hypophysitis presenting as solid-cystic mass managed conservatively

Background: Autoimmune hypophysitis (AH) is a rare inflammatory condition of the pituitary gland and usually affects women of childbearing age. It commonly leads to pituitary dysfunction. Moreover, pituitary enlargement may lead to compressive symptoms, which necessitates urgent surgical decompression. Resection of the pituitary gland causes iatrogenic hypopituitarism which requires lifelong hormonal supplementation. With an increasing number of suspected cases of pituitary diseases, there has been a paradigm shift in the management by conservative measures, especially, when surgery is not urgently needed. Case Report: We report a case of AH in a premenopausal woman presenting with headache. MRI revealed a solid-cystic mass involving the anterior lobe of the pituitary gland. The infundibulum was also thickened and enhancing; however, it was still in the midline. Ancillary MRI findings and hormonal profile were favouring the diagnosis of AH over pituitary neoplasm. The patient was managed conservatively with high doses of glucocorticoids, which resulted in prompt resolution of the lesion. During subsequent follow-up over 6 years, there was no recurrence and partial restoration of the pituitary function was seen. This case is interesting due to an unusual MRI appearance of AH, presenting as a solid-cystic mass. Moreover, disease resolution with conservative treatment strengthens the approach to limit surgery to those patients with compressive symptoms or uncertain diagnosis. Conclusions: AH should be included in the differential diagnosis of solid-cystic pituitary masses along with clinical correlation, which includes early involvement of ACTH and TSH and a relatively rapid development of hypopituitarism. In uncertain cases or with lack of compressive symptoms, a trial of steroids is worthwhile