Halocyclization of 2-allyl(propargyl)sulfanyl-6-aminopyrimidin-4(3H)-ones

Russian Journal of Organic Chemistry - The alkylation of 6-amino-2-thiouracil with allyl, methallyl, and propargyl halides in the presence of bases gave 2-[allyl(methallyl,...     

Dynamic structure of organic compounds in solution according to NMR data and quantum chemical calculations: II. Styrene

The dynamic structure of styrene has been studied with the goal of obtaining detailed information on the internal rotation parameters. A potential energy surface has been constructed for the rotation of the vinyl group about the single bond in terms of the second-order Møller–Plesset perturbation theory with aug-cc-pvtz basis functions, and conformational dependences of ⁿ J _HH have been calculated at the FPT DFT (B3LYP) level of theory with basis functions of the same type. The vibration-averaged coupling constants have been compared with the experimental values reliably determined in this work. A high efficiency of the proposed dynamic model for structural studies of organic molecules with ultrafast internal rotation dynamics has been demonstrated.     

Thin films of V2O5/MoO3 and their applications in electrochromism

Journal of Solid State Electrochemistry - Pure and doped vanadium pentoxide (V2O5, V2O5/MoO3) thin films were prepared by sol-gel method and dip coating technique. Furthermore, they were...     

Determination of the heat resistance of polymer construction materials by the dynamic mechanical method

Russian and foreign standards for the techniques for the determination of the heat resistance of polymer materials are analyzed and the incorrectness of their use for polymer construction materials is shown. The determination of the heat resistance by the low-frequency dynamic mechanical method based on the temperature derivative extrema of the dynamic modulus of elasticity and the dynamic loss modulus under the transition of polymer matrices from the glassy to the highly elastic state is experimentally substantiated for multicomponent polymer compositions with dispersed or fibrous fillers.     

Adaptive symplectic conservative numerical methods for the Kepler problem

We suggest and substantiate a unified form of a family of adaptive conservative numerical methods for the Kepler problem. The family contains methods of the second, fourth, and sixth approximation order as well as an exact method. The methods preserve all the global properties of the exact solution of the problem. The variable time step is chosen automatically depending on the properties of the solution.     

Some inverse problems for the nonlocal heat equation with Caputo fractional derivative

A class of inverse problems for restoring the right‐hand side of a fractional heat equation with involution is considered. The results on existence and uniqueness of solutions of these problems are presented.     

Precision Matrix Estimation With ROPE

It is known that the accuracy of the maximum likelihood-based covariance and precision matrix estimates can be improved by penalized log-likelihood estimation. In this article, we propose a ridge-type operator for the precision matrix estimation, ROPE for short, to maximize a penalized likelihood function where the Frobenius norm is used as the penalty function. We show that there is an explicit closed form representation of a shrinkage estimator for the precision matrix when using a penalized log-likelihood, which is analogous to ridge regression in a regression context. The performance of the proposed method is illustrated by a simulation study and real data applications. Computer code used in the example analyses as well as other supplementary materials for this article are available online.     

Correction to: Effects of environmental factors on key kinetic parameters relevant to pitting corrosion

Journal of Solid State Electrochemistry -