Reactions of C2_2({\it a}3Piu^3Pi_u) with selected saturated alkanes: A temperature dependence study

We present a temperature dependence study on the gas phase reactions of the C$_2$({\it a}$^3Pi_u$) radical with a selected series of saturated alkanes (C$_2$H$_6$, C$_3$H$_8$, n-C$_4$H$_10$, i-C$_4$H$_10$, and n-C$_6$H$_14$) by means of pulsed laser photolysis/laser-induced fluorescence technique. The bimolecular rate constants for these reactions were obtained between 298 and 673 K. A pronounced negative temperature effect was observed for n-C$_4$H$_10$, i-C$_4$H$_10$, and n-C$_6$H$_14$ and interpreted in terms of steric hindrance of the more reactive secondary or tertiary C-H bonds by less reactive CH$_3$ groups. Detailed analysis of our experimental results reveals quantitatively the temperature dependence of reactivities for the primary, secondary, and tertiary C-H bonds in these saturated alkanes and further lends support to a mechanism of hydrogen abstraction.Comment: 26 pages, 8 figures, 1 table, 30 references; accepted to JC

MORE: Measurement and Correlation Based Variational Quantum Circuit for Multi-classification

Quantum computing has shown considerable promise for compute-intensive tasks in recent years. For instance, classification tasks based on quantum neural networks (QNN) have garnered significant interest from researchers and have been evaluated in various scenarios. However, the majority of quantum classifiers are currently limited to binary classification tasks due to either constrained quantum computing resources or the need for intensive classical post-processing. In this paper, we propose an efficient quantum multi-classifier called MORE, which stands for measurement and correlation based variational quantum multi-classifier. MORE adopts the same variational ansatz as binary classifiers while performing multi-classification by fully utilizing the quantum information of a single readout qubit. To extract the complete information from the readout qubit, we select three observables that form the basis of a two-dimensional Hilbert space. We then use the quantum state tomography technique to reconstruct the readout state from the measurement results. Afterward, we explore the correlation between classes to determine the quantum labels for classes using the variational quantum clustering approach. Next, quantum label-based supervised learning is performed to identify the mapping between the input data and their corresponding quantum labels. Finally, the predicted label is determined by its closest quantum label when using the classifier. We implement this approach using the Qiskit Python library and evaluate it through extensive experiments on both noise-free and noisy quantum systems. Our evaluation results demonstrate that MORE, despite using a simple ansatz and limited quantum resources, achieves advanced performance.Comment: IEEE International Conference on Quantum Computing and Engineering (QCE23

The Lower Bounds for Eigenvalues of Elliptic Operators --By Nonconforming Finite Element Methods

The aim of the paper is to introduce a new systematic method that can produce lower bounds for eigenvalues. The main idea is to use nonconforming finite element methods. The general conclusion herein is that if local approximation properties of nonconforming finite element spaces $V_h$ are better than global continuity properties of $V_h$, corresponding methods will produce lower bounds for eigenvalues. More precisely, under three conditions on continuity and approximation properties of nonconforming finite element spaces we first show abstract error estimates of approximate eigenvalues and eigenfunctions. Subsequently, we propose one more condition and prove that it is sufficient to guarantee nonconforming finite element methods to produce lower bounds for eigenvalues of symmetric elliptic operators. As one application, we show that this condition hold for most nonconforming elements in literature. As another important application, this condition provides a guidance to modify known nonconforming elements in literature and to propose new nonconforming elements. In fact, we enrich locally the Crouzeix-Raviart element such that the new element satisfies the condition; we propose a new nonconforming element for second order elliptic operators and prove that it will yield lower bounds for eigenvalues. Finally, we prove the saturation condition for most nonconforming elements.Comment: 24 page

Differential Actions of Ethanol and Trichloroethanol at Sites in the M3 and M4 Domains of the NMDA Receptor GluN2A (NR2A) Subunit

Background and purpose:  Alcohol produces its behavioural effects in part due to inhibition of N-methyl-d-aspartate (NMDA) receptors in the CNS. Previous studies have identified amino acid residues in membrane-associated domains 3 (M3) and 4 (M4) of the NMDA receptor that influence ethanol sensitivity. In addition, in other alcohol-sensitive ion channels, sedative-hypnotic agents have in some cases been shown to act at sites distinct from the sites of ethanol action. In this study, we compared the influence of mutations at these sites on sensitivity to ethanol and trichloroethanol, a sedative-hypnotic agent that is a structural analogue of ethanol. Experimental approach:  We constructed panels of mutants at ethanol-sensitive positions in the GluN2A (NR2A) NMDA receptor subunit and transiently expressed these mutants in human embryonic kidney 293 cells. We used whole-cell patch-clamp recording to assess the actions of ethanol and trichloroethanol in these mutant NMDA receptors. Key results:  Ethanol sensitivity of mutants at GluN2A(Ala825) was not correlated with any physicochemical measures tested. Trichloroethanol sensitivity was altered in two of three ethanol-insensitive mutant GluN2A subunits: GluN2A(Phe637Trp) in M3 and GluN2A(Ala825Trp) in M4, but not GluN2A(Met823Trp). Trichloroethanol sensitivity decreased with increasing molecular volume at Phe637 or increasing hydrophobicity at Ala825 and was correlated with ethanol sensitivity at both sites. Conclusions and implications:  Evidence obtained to date is consistent with a role of GluN2A(Ala825) as a modulatory site for ethanol and trichloroethanol sensitivity, but not as a binding site. Trichloroethanol appears to inhibit the NMDA receptor in a manner similar, but not identical to, that of ethanol

Translation on-the-fly add-on based on existing translation files and machine-translation

A new method for translating webpage on-the-fly is disclosed. This method use a browser add-on to auto localize the newly developed webpage or web application using existing translation files or machine-translation, so that web UI developer can detect & fix potential layout issues (including bad layout and truncation) during development time