Topological analysis of the electron localisation function (ELF) applied to the electronic structure of oxaziridine: the nature of N-O bond

Topological analysis of the electron localisation function (ELF), natural bond orbital and Wiberg bond index calculations have been applied to study the electronic structure of the oxaziridine molecule with a special focus on the nitrogen-oxygen bond. The calculations have been performed at the DFT(B3LYP, CAM-B3LYP, ωB97XD, M06-L, M06-2X) and post-Hartree-Fock (CCSD(T) and CASSCF) computational levels with applied aug-cc-pVTZ basis set. Nature of N-O bonding has been characterised by two resonance forms, N+ O− and N−O+, owing to a very small population (< 0.60e) of the bonding basin V(N,O), localised in the ELF field for the N-O region. The importance of electron correlation effects for the description of the N-O bonding has been observed in the CASSCF calculations. The orbital description (Wiberg, NBO) differs from topological characterisation, indicating a single N-O bond

The nature of the T=T double bond (T = B, Al, Ga, In) in dialumene and its derivatives: topological study of the electron localization function (ELF)

The local electronic structure of the Al=Al bond was studied in dialumene and derivatives of dialumene in which the Al atoms were substituted by B, Ga, or In atoms. DFT calculations were performed using the B3LYP, B3PW91, PBE0, M06-L, and M06-2X functionals. Topological analysis of the electron localization function described the covalent bonds mentioned above using the disynaptic basins Vi=1,2(B,B), Vi=1,2(Al,Al), V(Ga,Ga), and Vi=1,2(In,In). The basin populations were smaller than 4 e, as expected for a double bond: B=B 2.97 e, Al=Al 3.44–3.5 e, Ga=Ga 3.58 e, and In=In 3.86 e. The Al=Al, Ga=Ga, and In=In bonds were found to be intermediate in character between single and double bonds. Topological analysis of the ρ(r) field for dialumene showed a non-nuclear attractor along the Al=Al bond, with a pseudoatom basin population of 0.937 e. NBO analysis suggested that a double bond occurred only in the molecules containing Al, Ga, or In atoms. The character of the Ga=Ga bond was observed to be strongly dependent on the effective core potential used in the calculations

The 2PI finite temperature effective potential of the O(N) linear sigma model in 1+1 dimensions, at next-to-leading order in 1/N

We study the O(N) linear sigma model in 1+1 dimensions. We use the 2PI formalism of Cornwall, Jackiw and Tomboulis in order to evaluate the effective potential at finite temperature. At next-to-leading order in a 1/N expansion one has to include the sums over "necklace" and generalized "sunset" diagrams. We find that - in contrast to the Hartree approximation - there is no spontaneous symmetry breaking in this approximation, as to be expected for the exact theory. The effective potential becomes convex throughout for all parameter sets which include N=4,10,100, couplings lambda=0.1 and 0.5, and temperatures between 0.2 and 1. The Green's functions obtained by solving the Schwinger-Dyson equations are enhanced in the infrared region. We also compare the effective potential as function of the external field phi with those obtained in various other approximations.Comment: 19 pages, 9 figures; v2: references added, some changes in the tex

Democracy on a Shoestring

Democracy requires money. Voters must be registered, voting rolls updated, election dates advertised, voting technology purchased and tested, poll workers trained, ballots designed, votes counted and verified, and on and on. Despite the importance of election expenditures, we have a shamefully inadequate amount of information about how much our elections cost. This Article, based on a novel and painstakingly hand-coded dataset, provides much needed information on election expenditures across multiple years from four states: California, Arizona, Texas, and Florida. These states, given their unique characteristics, provide a compelling sample set. In what we believe to be a completely novel approach to the collection of election expenditure data, we supplement our hand-coded data with predictive machine learning. This allows us to estimate average annual election spending across multiple government units. Our findings, unsurprisingly, reveal great variation both across and within states. But our findings also reveal that much of the variation is seemingly unconnected to poverty, race, and other traditional explanations of electoral disadvantage. This brings into question many basic assumptions legislators, courts, and scholars harbor about election expenditures. Our findings implicate not only policy discussions about election funding but also the limitations of doctrinal interventions and judicial remedies that are divorced from issues of resource allocation. The Article proceeds in five parts: Part I provides background on election funding, including a discussion of election costs and what the most common funding sources are. This Part also discusses election law doctrines and how they do not directly consider election expenditures. Part II outlines our data and methods. Part III presents our main findings. Part IV responds to the findings and explores potential doctrines under which election expenditures might be considered. Part V weighs the pros and cons of several nondoctrinal proposals for election administration reform

Quasiquartet CEF ground state with possible quadrupolar ordering in the tetragonal compound YbRu2_{2}Ge2_{2}

e have investigated the magnetic properties of YbRu$_{2}$Ge$_{2}$ by means of magnetic susceptibility $\chi$(T), specific heat C(T) and electrical resistivity $\rho$(T) measurements performed on flux grown single crystals. The Curie-Weiss behavior of $\chi$(T) along the easy plane, the large magnetic entropy at low temperatures and the weak Kondo like increase in $\rho$(T) proves a stable trivalent Yb state. Anomalies in C(T), $\rho$(T) and $\chi$(T) at T$_{0}$ = 10.2 K, T$_{1}$ = 6.5 K and T$_{2}$ = 5.7 K evidence complex ordering phenomena, T$_{0}$ being larger than the highest Yb magnetic ordering temperature found up to now. The magnetic entropy just above T$_{0}$ amounts to almost Rln4, indicating that the crystal electric field (CEF) ground state is a quasiquartet instead of the expected doublet. The behavior at T$_{0}$ is rather unusual and suggest that this transition is related to quadrupolar ordering, being a consequence of the CEF quasiquartet ground state. The combination of a quasiquartet CEF ground state, a high ordering temperature, and the relevance of quadrupolar interactions makes YbRu$_{2}$Ge$_{2}$ a rather unique system among Yb based compounds.Comment: 11 pages, 5 figure, submitted to PRB rapi

General Motors Company: Restructured to Rediscover American Innovation

Many analysts predicted that General Motors was not salvageable. However, after a government-backed restructuring, the company seems to be doing much better. The big question is whether the turnaround is sustainable. The company is investing heavily in technology in an effort to continue its record of success. This case examines GM up to its reorganization and also details its current strategies

Sedimentary Mounds on Mars: Tracing Present-day Formation Processes into the Past

High resolution photography and spectroscopy of the martian surface (MOC, HiRISE) from orbit has revolutionized our view of Mars with one and revealed spectacular views of finely layered sedimentary materials throughout the globe [1]. Some of these sedimentary deposits are 'mound' shaped and lie inside of craters (Fig 1). Crater mound deposits are found throughout the equatorial region, as well as ice-rich deposits found in craters in the north and south polar region [2-4]. Despite their wide geographical extent and varying volatile content, the 'mound' deposits have a large number of geomorphic and structural similarities that suggest they formed via equivalent processes. Thus, modern depositional processes of ice and dust can serve as an invaluable analog for interpreting the genesis of ancient sedimentary mound deposits

Seeds Buffering for Information Spreading Processes

Seeding strategies for influence maximization in social networks have been studied for more than a decade. They have mainly relied on the activation of all resources (seeds) simultaneously in the beginning; yet, it has been shown that sequential seeding strategies are commonly better. This research focuses on studying sequential seeding with buffering, which is an extension to basic sequential seeding concept. The proposed method avoids choosing nodes that will be activated through the natural diffusion process, which is leading to better use of the budget for activating seed nodes in the social influence process. This approach was compared with sequential seeding without buffering and single stage seeding. The results on both real and artificial social networks confirm that the buffer-based consecutive seeding is a good trade-off between the final coverage and the time to reach it. It performs significantly better than its rivals for a fixed budget. The gain is obtained by dynamic rankings and the ability to detect network areas with nodes that are not yet activated and have high potential of activating their neighbours.Comment: Jankowski, J., Br\'odka, P., Michalski, R., & Kazienko, P. (2017, September). Seeds Buffering for Information Spreading Processes. In International Conference on Social Informatics (pp. 628-641). Springe

Update on perineuronal net staining with Wisteria floribunda agglutinin (WFA)

As chemically specialized forms of the extracellular matrix in the central nervous system, polyanionic perineuronal nets (PNs) contain diverse constituents, including chondroitin sulfate proteoglycans (CSPGs), hyaluronic acid, and tenascins. They are detectable by various histological approaches such as colloidal iron binding and immunohistochemical staining to reveal, for instance, the CSPGs aggrecan, neurocan, phosphacan, and versican. Moreover, biotin, peroxidase, or fluorescein conjugates of the lectins Vicia villosa agglutinin and soybean agglutinin enable the visualization of PNs. At present, the N-acetylgalactosamine-binding Wisteria floribunda agglutinin (WFA) is the most widely applied marker for PNs. Therefore, this article is largely focused on methodological aspects of WFA staining. Notably, fluorescent WFA labeling allows, after its conversion into electron-dense adducts, electron microscopic analyses. Furthermore, the usefulness of WFA conjugates for the oftentimes neglected in vivo and in vitro labeling of PNs is emphasized. Subsequently, we discuss impaired WFA-staining sites after long-lasting experiments in vitro, especially in autoptic brain samples with long postmortem delay and partial enzymatic degradation, while immunolabeling of aggrecan and CSPG link proteins under such conditions has proven more robust. In some hippocampal regions from perfusion-fixed mice, more PNs are aggrecan immunoreactive than WFA positive, whereas the retrosplenial cortex displays many WFA-binding PNs devoid of visible aggrecan immunoreactivity. Additional multiple fluorescence labeling exemplarily revealed in ischemic tissue diminished staining of WFA-binding sites and aquaporin 4 and concomitantly upregulated immunolabeling of neurofilament, light chains, and collagen IV. Finally, we briefly discuss possible future staining approaches based on nanobodies to facilitate novel technologies revealing details of net morphology

Mongolian management: local practitioners’ perspectives in the face of political, economic and socio-cultural changes

With a growing body of literature dealing with business and management issues in the transitional economies of Central and Eastern Europe, the study of the ‘transitional periphery’, or post-Soviet economies, is sparse. A combination of rich natural resources and strategic locations make these economies of significant importance. This book provides fresh and recent research on both firms and the business environment in this region. It serves as a key reference work for those interested in comparative capitalism, business and society in the post state socialist world