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1.
Spyridon Koutsoukos Frederik Philippi Francisco Malaret Tom Welton 《Chemical science》2021,12(20):6820
There are thousands of papers published every year investigating the properties and possible applications of ionic liquids. Industrial use of these exceptional fluids requires adequate understanding of their physical properties, in order to create the ionic liquid that will optimally suit the application. Computational property prediction arose from the urgent need to minimise the time and cost that would be required to experimentally test different combinations of ions. This review discusses the use of machine learning algorithms as property prediction tools for ionic liquids (either as standalone methods or in conjunction with molecular dynamics simulations), presents common problems of training datasets and proposes ways that could lead to more accurate and efficient models.In this review article, the authors discuss the use of machine learning algorithms as tools for the prediction of physical and chemical properties of ionic liquids. 相似文献
2.
3.
Dr. Jun Zeng Dr. Zhichao Wang Dr. Xin Huang Dr. Sabine S. Eckstein Prof. Dr. Xiaohui Lin Prof. Dr. Hailong Piao Prof. Dr. Cora Weigert Dr. Peiyuan Yin Prof. Dr. Rainer Lehmann Prof. Dr. Guowang Xu 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(21):5427-5432
Mass spectrometry (MS) driven metabolomics is a frequently used tool in various areas of life sciences; however, the analysis of polar metabolites is less commonly included. In general, metabolomic analyses lead to the detection of the total amount of all covered metabolites. This is currently a major limitation with respect to metabolites showing high turnover rates, but no changes in their concentration. Such metabolites and pathways could be crucial metabolic nodes (e.g., potential drug targets in cancer metabolism). A stable-isotope tracing capillary electrophoresis–mass spectrometry (CE-MS) metabolomic approach was developed to cover both polar metabolites and isotopologues in a non-targeted way. An in-house developed software enables high throughput processing of complex multidimensional data. The practicability is demonstrated analyzing [U-13C]-glucose exposed prostate cancer and non-cancer cells. This CE-MS-driven analytical strategy complements polar metabolite profiles through isotopologue labeling patterns, thereby improving not only the metabolomic coverage, but also the understanding of metabolism. 相似文献
4.
Rainer Löwen 《Journal of Geometry》1989,36(1-2):110-116
We prove that a spread S over a locally compact nondlscrete field F defines a topological translation plane if and only if the spread is compact. For F=R, this is implicit in Breuning's thesis [Bre], cf. [B 2]. For the proof, we describe the point set of the projective translation plane as a quotient space of some projective space, with identifications taking place in one hyperplane. This is new even for F=R. 相似文献
5.
Johannes Elschner Rainer Hinder Gunther Schmidt 《Advances in Computational Mathematics》2002,16(2-3):139-156
This paper is devoted to the numerical study of diffraction by periodic structures of plane waves under oblique incidence. For this situation Maxwell's equations can be reduced to a system of two Helmholtz equations in R
2 coupled via quasiperiodic transmission conditions on the piecewise smooth interfaces between different materials. The numerical analysis is based on a strongly elliptic variational formulation of the differential problem in a bounded periodic cell involving nonlocal boundary operators. We obtain existence and uniqueness results for discrete solutions and provide the corresponding error analysis. 相似文献
6.
Kristian Hougaard Frederik D. Nielsen 《Journal of Optical and Fiber Communications Reports》2004,1(1):63-83
In this paper we will present an overview of the use
of photonic crystal fibers as fiber amplifiers. We
will describe the basic concepts of optical
amplification, and how to do numerical modelling of
such components. We will then identify advantages
and disadvantages of amplifiers based on PCF
technology compared to conventional fibers, and then
go into greater detail on some of these specific
applications, such as low pump power amplifiers, and
high-power double-clad amplifiers and lasers. 相似文献
7.
[3,3]-Sigmatropic rearrangements of allyl tetronates and allyl tetramates to give 3-allyltetronic or -tetramic acids, respectively, proceed within 20-60 min under microwave irradiation (300 W, 130-190 °C). Consecutive (homo)sigmatropic [1,5] H-shifts such as oxa-ene reactions are promoted less effectively, which allows the isolation of Claisen intermediates of sigmatropic domino sequences, in contrast to conventional heating. 相似文献
8.
The Bekenstein–Hawking entropy of certain black holes can be computed microscopically in string theory by mapping the elusive
problem of counting microstates of a strongly gravitating black hole to the tractable problem of counting microstates of a
weakly coupled D-brane system, which has no event horizon, and indeed comfortably fits on the head of a pin. We show here
that, contrary to widely held beliefs, the entropy of spherically symmetric black holes can easily be dwarfed by that of stationary
multi-black-hole “molecules” of the same total charge and energy. Thus, the corresponding pin-sized D-brane systems do not
even approximately count the microstates of a single black hole, but rather those of a zoo of entropically dominant multicentered
configurations.
Fourth Award in the 2007 Essay Competition of the Gravity Research Foundation. 相似文献
9.
We consider noncommutative line bundles associated with the Hopf fibrations of SUq(2) over all Podle? spheres and with a locally trivial Hopf fibration of S3pq. These bundles are given as finitely generated projective modules associated via 1-dimensional representations of U(1) with Galois-type extensions encoding the principal fibrations of SUq(2) and S3pq. We show that the Chern numbers of these modules coincide with the winding numbers of representations defining them. To cite this article: P.M. Hajac et al., C. R. Acad. Sci. Paris, Ser. I 336 (2003). 相似文献
10.