New reaction of ethenetetracarbonitrile with N-arylisoindolines

N-Arylisoindolines 1a-i react with ethenetetracarbonitrile 2 in aerated benzene by formation of [3-(2-aryl-3-dicyanomethylene-2,3-dihydro-1H-isoindol-1-ylidene)-2-aryl-2,3-dihydro-1H-isoindol-1-ylidene]propanedinitriles 8a-i (20-36%), N-aryl-3-dicyanomethylene-isoindol-2-ones 9a-i (15-21%) and N-arylphthalimides 10a-i (4-9%) as well as 1,1,2,2-tetracyanoethane 11 (35-55%). The structure of 8d has been unambiguously confirmed by a single crystal X-ray structure analysis. A rationale for the formation of products 8-11 is presented.     

Nuclear structure study of51V

The spins and electromagnetic properties of levels up to 3,700 keV in⁵¹V were studied by means of inelastic proton scattering. Results are discussed with reference to the many-particle shell model using effective surface delta and realistic Kuo-Brown interactions.     

Finite simple 3′-groups are cyclic or Suzuki groups

In this note we prove that all finite simple 3′-groups are cyclic of prime order or Suzuki groups. This is well known in the sense that it is mentioned frequently in the literature, often referring to unpublished work of Thompson. Recently an explicit proof was given by Aschbacher [3], as a corollary of the classification of ${\mathcal{S}_3}$ -free fusion systems. We argue differently, following Glauberman’s comment in the preface to the second printing of his booklet [8]. We use a result by Stellmacher (see [12]), and instead of quoting Goldschmidt’s result in its full strength, we give explicit arguments along his ideas in [10] for our special case of 3′-groups.     

Prediction of Propagation Rate Coefficients in Free Radical Solution Polymerization Based on Accurate Quantum Chemical Methods: Vinylic and Related Monomers,Including Acrylates and Acrylic Acid

The simulation of polymerization processes is of enormous industrial importance. A quantum chemical method based on density functional theory is developed and validated that provides almost chemical accuracy for radical polymerization propagation of industrially relevant monomers in aqueous solution. The necessary corrections are computed using the CC level of theory. Solvent effects are accounted for by the solvation model COSMO‐RS. The method is capable of reproducing and rationalizing, for example, monomer concentration effects on the propagation rate for NVP. A comparison is performed with recent PLP experimental data. The method does not rely on error compensation effects or empiric corrections and is suitable for industrially relevant systems.

     

Parallel Bayesian Additive Regression Trees

Bayesian additive regression trees (BART) is a Bayesian approach to flexible nonlinear regression which has been shown to be competitive with the best modern predictive methods such as those based on bagging and boosting. BART offers some advantages. For example, the stochastic search Markov chain Monte Carlo (MCMC) algorithm can provide a more complete search of the model space and variation across MCMC draws can capture the level of uncertainty in the usual Bayesian way. The BART prior is robust in that reasonable results are typically obtained with a default prior specification. However, the publicly available implementation of the BART algorithm in the R package BayesTree is not fast enough to be considered interactive with over a thousand observations, and is unlikely to even run with 50,000 to 100,000 observations. In this article we show how the BART algorithm may be modified and then computed using single program, multiple data (SPMD) parallel computation implemented using the Message Passing Interface (MPI) library. The approach scales nearly linearly in the number of processor cores, enabling the practitioner to perform statistical inference on massive datasets. Our approach can also handle datasets too massive to fit on any single data repository.