bluuebunny/crossref_metadata_2025_split huggingface dataset:
Catalytic Atroposelective Dynamic Kinetic Resolution of Substituted Indoles
Authors: Kwon Yongseok , Kim Ahreum 
Published: November 2021

AbstractAdvances in asymmetric catalysis have led to enormous progress in the atroposelective synthesis of axially chiral biaryls. Because of the biological importance of indoles, stereogenic axes in aryl-substituted indoles have attracted considerable research attention in recent years. Here we present a summary of recent advances in the atroposelective synthesis of aryl-substituted indoles by dynamic kinetic resolution. Although several researchers have developed enantioselective syntheses of 3-arylindoles, N-arylindoles have been much less studied. Accordingly, we have developed a Pictet–Spengler reaction with catalytic and enantioselective control of the axial chirality around the C–N bond of the product. A chiral phosphoric acid induces the cyclization smoothly and with high yields and excellent enantioselectivities. To achieve this high selectivity, an NH group at the ortho-position of the N-substituted aromatic ring that interacts favorably with the catalyst is required. Furthermore, when substituted aldehydes are used instead of paraformaldehyde, both point and axial chiralities can be controlled during the cyclization.1	Introduction2	Atropisomerism in Indoles3	Atroposelective Dynamic Kinetic Resolution of 3-Arylindoles4	Atroposelective Dynamic Kinetic Resolution of N-Arylindoles5	Conclusions
Nickel-Catalyzed Asymmetric Synthesis of P-Stereogenic Vinyl Phosphines
Authors: Zhang Qing-Wei , Liu Xu-Teng , Wu Yue 
Published: November 2021

AbstractAddition reaction to alkynes is an efficient strategy for constructing valuable alkenyl compounds. However, the elusive regioselectivity has been a persistent challenge. In the context of hydrophosphination reaction which could afford valuable P-stereogenic phosphines, the control of enantioselectivity as well as regioselectivity were especially tricky. Here, we highlighted our recent work on the nickel-catalyzed regio- and enantioselective hydrophosphination of unactivated alkynes with in situ generated secondary phosphines.1	Introduction2	Hydrophosphination of Alkynes3	Derivatization Reactions4	Mechanism Research5	Summary and Outlook
A Stakeholders’ Perspective of Reputation Dimensions for Service Organisations: Evidence from a Developing Country Context
Authors: Ajayi Oyindamola Abiola , Mmutle Tsietsi , Chaka Mpho 
Published: November 2021

AbstractCorporate reputation is widely acknowledged to contribute to business success by academics and business executives. Despite the importance of corporate reputation in all markets, we lack sufficient research into what reputation might mean in the context of companies in developing countries. This paper addresses this lingering gap in the literature by investigating the dimensions that make service organisations reputable from the perspective of four primary stakeholder groups of two large service organisations. The paper also sought to determine whether the same reputation dimensions apply to service organisations in general, or whether they differ according to the type of service organisation. Empirical data were sourced using the mixed-method approach, and analysis revealed 16 items across 6 dimensions that constitute the reputation of service organisations. The study also found that there is not much difference between the reputation dimensions of two organisations used in this study. However, it reveals major differences between the dimensions derived from the developing country context, and those derived from developed contexts. This illustrates that context-specific reputation measures can emerge which are important in understanding how reputation is created and can be managed. Consequently, it underscores the need for more scientific researches into reputation dimensions in different contexts (countries and organisations).
GPU acceleration of rank-reduced coupled-cluster singles and doubles
Authors: Hohenstein Edward G. , Martínez Todd J. 
Published: November 2021

We have developed a graphical processing unit (GPU) accelerated implementation of our recently introduced rank-reduced coupled-cluster singles and doubles (RR-CCSD) method. RR-CCSD introduces a low-rank approximation of the doubles amplitudes. This is combined with a low-rank approximation of the electron repulsion integrals via Cholesky decomposition. The result of these two low-rank approximations is the replacement of the usual fourth-order CCSD tensors with products of second- and third-order tensors. In our implementation, only a single fourth-order tensor must be constructed as an intermediate during the solution of the amplitude equations. Owing in large part to the compression of the doubles amplitudes, the GPU-accelerated implementation shows excellent parallel efficiency (95% on eight GPUs). Our implementation can solve the RR-CCSD equations for up to 400 electrons and 1550 basis functions—roughly 50% larger than the largest canonical CCSD computations that have been performed on any hardware. In addition to increased scalability, the RR-CCSD computations are faster than the corresponding CCSD computations for all but the smallest molecules. We test the accuracy of RR-CCSD for a variety of chemical systems including up to 1000 basis functions and determine that accuracy to better than 0.1% error in the correlation energy can be achieved with roughly 95% compression of the ov space for the largest systems considered. We also demonstrate that conformational energies can be predicted to be within 0.1 kcal mol−1 with efficient compression applied to the wavefunction. Finally, we find that low-rank approximations of the CCSD doubles amplitudes used in the similarity transformation of the Hamiltonian prior to a conventional equation-of-motion CCSD computation will not introduce significant errors (on the order of a few hundredths of an electronvolt) into the resulting excitation energies.
Effect of confinement on the dynamics of 1-propanol and other monohydroxy alcohols
Authors: Ananiadou Antonela , Papamokos George , Steinhart Martin , Floudas George 
Published: November 2021

We report the effect of confinement on the dynamics of three monohydroxy alcohols (1-propanol, 2-ethyl-1-hexanol, and 4-methyl-3-heptanol) differing in their chemical structure and, consequently, in the dielectric strength of the “Debye” process. Density functional theory calculations in bulk 1-propanol identified both linear and ring-like associations composed of up to five repeat units. The simulation results revealed that the ring structures, with a low dipole moment (∼2 D), are energetically preferred over the linear assemblies with a dipole moment of 2.18 D per repeat unit. Under confinement in nanoporous alumina (in templates with pore diameters ranging from 400 to 20 nm), all dynamic processes were found to speed up irrespective of the molecular architecture. The characteristic freezing temperatures of the α and the Debye-like processes followed the pore size dependence: Ta,D=Ta,Dbulk−A/d1/2, where d is the pore diameter. The characteristic “freezing” temperatures for the Debye-like (the slow process for confined 1-propanol is non-Debye) and the α-processes decrease, respectively, by 6.5 and 13 K in confined 1-propanol, by 9.5 and 19 K in confined 2-ethyl-1-hexanol, and by 9 and 23 K in confined 4-methyl-3-heptanol within the same 25 nm pores. In 2-ethyl-1-hexanol, confinement reduced the number of linearly associated repeats from approximately heptamers in the bulk to dimers within 25 pores. In addition, the slower process in bulk 2-ethyl-1-hexanol and 4-methyl-3-heptanol, where the signal is dominated by ring-like supramolecular assemblies, is clearly non-Debye. The results suggest that the effect of confinement is dominant in the latter assemblies.
Physics for the Whole Body in Playgrounds and Amusement Parks
Authors: Mårtensson-Pendrill Ann-Marie 
Published: November 2021

There are many laws of physics involved in the design and operation of roller coasters, carousels, and other amusement rides. Physics for the Whole Body in Playgrounds and Amusement Parks teaches these concepts in an exciting and approachable way by linking them with students’ personal experiences of rides in amusement parks.
This unique book features:Immersive elements to learn scientific principles using students’ first-hand experiences of how forces act in different types of motionChallenging questions for discussion, simple experiments, and exciting classroom demonstrationsNumerous illustrations and video materials that bring the lessons to life and teach the concepts of force and motion in a more stimulating way
This book is a must for teachers of physics at the advanced high school level and for undergraduate students needing a refresher course in Newton's laws. Roller coaster enthusiasts will also find the book a stimulating read.
Improved RAD51 binders through motif shuffling based on the modularity of BRC repeats
Authors: Lindenburg Laurens H. , Pantelejevs Teodors , Gielen Fabrice , Zuazua-Villar Pedro , Butz Maren , Rees Eric , Kaminski Clemens F. , Downs Jessica A. , Hyvönen Marko , Hollfelder Florian 
Published: November 2021

SignificanceDespite advances in directed evolution and computational design, engineering of functional proteins remains challenging. Here we demonstrate that rearrangement of modular repeats from BRCA2 can yield chimeras with improved interaction properties, while deconstructing the relative energetic contributions of different modules across a large interaction interface and resolving the effects of shape complementary or physicochemical properties by empirical observation. This de- and reconstruction of binding interfaces supports a mix-and-match model for proteins in which repeat units can be manipulated and used to construct functional proteins that interfere with dsDNA repair. Our approach may aid in creating biochemical and therapeutic tools from natural modules, with minimal screening effort.
iNKT subsets differ in their developmental and functional requirements on Foxo1
Authors: Zhang Huimin , Zhang Yuwei , Pan Jun , Wu Qielan , Huang Yuanyuan , Bai Shiyu , Tian Chenxi , Zhu Mingzhao , Lian Zhexiong , Li Fengyin , Tian Zhigang , Bai Li 
Published: November 2021

Significance
Invariant natural killer T (iNKT) cells participate in the first line of body defense and can be classified into three functional subsets. Differences in their developmental and functional control further contribute to their functional complexity. Here, we show that Foxo1 promotes survival of iNKT1 and iNKT2 cells at early stages of differentiation but is dispensable for iNKT17 cell development due to its distinct contributions to IL7R expression in these subsets. Additionally, Foxo1 is required for mTORC1 activation and function of iNKT1 and iNKT2 cells through inhibiting TSC1–TSC2 interaction but not for iNKT17 cells. Our study proposes that Foxo1 distinctly controls development and functions of different iNKT subsets, and targeting Foxo1 would lead to a functional shift of iNKT cells.
Biological signal processing filters via engineering allosteric transcription factors
Authors: Groseclose Thomas M. , Hersey Ashley N. , Huang Brian D. , Realff Matthew J. , Wilson Corey J. 
Published: November 2021

Significance
As the size and complexity of genetic circuits increases, scientists and engineers need to find solutions to rapidly optimize flux and reduce the metabolic burden imposed on chassis cells. In this study, we report synthetic biology tools that imbue chassis cells with advanced signal processing functions akin to electrical devices commonly used in wireless transmitters and receivers (i.e., biological BANDPASS and BANDSTOP devices) that can simultaneously reduce metabolic burden. Moreover, this study presents a set of granular and more complete design rules for engineering allosteric transcription factors in the broader LacI/GalR topology. In addition, this study has improved our fundamental understanding of the plasticity and continuum of allosteric communication from the binding pocket to the protein–DNA interaction.
Asymptotic structure with a positive cosmological constant
Authors: Fernández-Álvarez Francisco , Senovilla José M M 
Published: November 2021

Abstract
This is the second of two papers (Fernández-Álvarez F and Senovilla J M M 2021 Class. Quantum Grav.
39 165011) that study the asymptotic structure of space–times with a non-negative cosmological constant Λ. This paper deals with the case Λ > 0. Our approach is founded on the ‘tidal energies’ built with the Weyl curvature and, specifically, we use the asymptotic super-Poynting vector computed from the rescaled Bel–Robinson tensor at infinity to provide a covariant, gauge-invariant, criterion for the existence, or absence, of gravitational radiation at infinity. The fundamental idea we put forward is that the physical asymptotic properties are encoded in

(

J
,

h

a
b

,

D

a
b

)

, where the first element of the triplet is a three-dimensional manifold, the second is a representative of a conformal class of Riemannian metrics on

J

, and the third element is a traceless symmetric tensor field on

J

. The full set of physically relevant properties of the space–time cannot be characterised at infinity without taking D

ab
into consideration, and our radiation criterion takes this fully into account. We similarly propose a no-incoming radiation criterion based also on the triplet

(

J
,

h

a
b

,

D

a
b

)

and on radiant supermomenta deduced from the rescaled Bel–Robinson tensor too. We search for news tensors encoding the two degrees of freedom of gravitational radiation and argue that any news-like object must be associated to, and depends on, two-dimensional cross-sections of

J

. We identify one component of news for every such cross-section and present a general strategy to find the second component, which depends on the particular physical situation. We put in connection the radiation condition and the news-like tensors with the directional structure of the gravitational field at infinity and the criterion of no-incoming radiation. We also introduce the concept of equipped

J

by endowing the conformal boundary with a selected congruence of curves which may be determined by the algebraic structure of the asymptotic Weyl tensor. We also define a group of asymptotic symmetries preserving the new structures. We consider the limit Λ → 0, and apply all our results to selected exact solutions of Einstein field equations in order to illustrate their validity.
Transfer learning method for rolling bearing fault diagnosis under different working conditions based on CycleGAN
Authors: Zhao Jiantong , Huang Wentao 
Published: November 2021

Abstract
In practical bearing fault diagnosis tasks, the available labeled data are often not from the equipment to be diagnosed and cannot cover all manner of working conditions. The adopted data-driven method is required to have a certain degree of cross-domain and cross-working condition transfer learning diagnosis ability. However, limited by the performance of existing transfer learning methods, the potential difference between the source domain and the target domain poses a challenge for the accuracy of transfer diagnosis. In this paper, a cross-working condition data supplement method based on the cycle generative adversarial network (CycleGAN) and a dynamics model is proposed, which can use limited available data to approximate the missing parts of existing data and be used for diagnosis of the target domain. First, we considered the limited experimental data as the target domain, the simulation data corresponding to the working condition as the source domain and used the working condition as the benchmark to constrain the data correspondence between the two datasets. We then used the CycleGAN model to learn the feature mapping from simulation to experiment. Second, based on the working condition of the data to be tested, the corresponding simulation data were input into the trained generator to obtain labeled data with experimental characteristics under the corresponding working conditions, and transferred the dataset as the source domain data to the data to be tested. In the test using self-made simulation and experimental datasets, combined with the transfer learning method based on the probability distribution adaptation, it was shown that the proposed method could effectively improve the diagnostic impact of the single transfer learning method in cross-domain and cross-working conditions when the working condition span was large.
Ultrathin structure of oxygen doped carbon nitride for efficient CO2 photocatalytic reduction
Authors: Zhong Kang , Zhu Xingwang , Yang Jinman , Mo Zhao , Qian Junchao , He Minqiang , Song Yanhua , Liu Jinyuan , Chen Hanxiang , Li Huaming , Xu Hui 
Published: November 2021

Abstract
Photocatalytic conversion of carbon dioxide into fuels and valuable chemicals is a promising method for carbon neutralization and solving environmental problems. Through a simple thermal-oxidative exfoliation method, the O element was doped while exfoliated bulk g-C3N4 into ultrathin structure g-C3N4. Benefitting from the ultrathin structure of g-C3N4, the larger surface area and shorter electrons migration distance effectively improve the CO2 reduction efficiency. In addition, density functional thory computation proves that O element doping introduces new impurity energy levels, which making electrons easier to be excited. The prepared photocatalyst reduction of CO2 to CO (116 μmol g−1 h−1) and CH4 (47 μmol g−1 h−1).
Flexible synthesis of high-performance electrode materials of N-doped carbon coating MnO nanowires for supercapacitors
Authors: Zhou Ting , Zhang Wenjun , Fu Hao , Fang Jingyuan , Chen Chunnian , Wang Zhongbing 
Published: November 2021

Abstract
The MnO/C composites were obtained by co-precipitation method, which used Mn3O4 nanomaterials as precursors and dopamine solution after ultrasonic mixing and calcination under N2 atmosphere at different temperatures. By studying the difference of MnO/C nanomaterials formed at different temperatures, it was found that with the increase of calcination temperature, the materials appear obvious agglomeration. The optimal calcination temperature is 400 °C, and the resulting MnO/C is a uniformly dispersed slender nanowire structure. The specific capacitance of MnO/C nanowires can reach 356 F g−1 at 1 A g−1. In the meantime, the initial capacitance of MnO/C nanowires remains 106% after 5000 cycles. Moreover, the asymmetric supercapacitor was installed, which displays a tremendous energy density of 30.944 Wh kg−1 along with a high power density of 10 kW kg−1. The composite material reveals a promising prospect in the application of supercapacitors.
Efficient knowledge distillation for liver CT segmentation using growing assistant network
Authors: Xu Pengcheng , Kim Kyungsang , Koh Jeongwan , Wu Dufan , Rim Lee Yu , Young Park Soo , Young Tak Won , Liu Huafeng , Li Quanzheng 
Published: November 2021

Abstract
Segmentation has been widely used in diagnosis, lesion detection, and surgery planning. Although deep learning (DL)-based segmentation methods currently outperform traditional methods, most DL-based segmentation models are computationally expensive and memory inefficient, which are not suitable for the intervention of liver surgery. To address this issue, a simple solution is to make a segmentation model very small for the fast inference time, however, there is a trade-off between the model size and performance. In this paper, we propose a DL-based real-time 3-D liver CT segmentation method, where knowledge distillation (KD) method, known as knowledge transfer from teacher to student models, is incorporated to compress the model while preserving the performance. Because it is well known that the knowledge transfer is inefficient when the disparity of teacher and student model sizes is large, we propose a growing teacher assistant network (GTAN) to gradually learn the knowledge without extra computational cost, which can efficiently transfer knowledge even with the large gap of teacher and student model sizes. In our results, dice similarity coefficient of the student model with KD improved 1.2% (85.9% to 87.1%) compared to the student model without KD, which is a similar performance of the teacher model using only 8% (100k) parameters. Furthermore, with a student model of 2% (30k) parameters, the proposed model using the GTAN improved the dice coefficient about 2% compared to the student model without KD, and the inference time is 13 ms per a 3-D image. Therefore, the proposed method has a great potential for intervention in liver surgery as well as in many real-time applications.
Heavy impurity transport in tokamaks subject to plasma rotation, NTV and the influence of saturated ideal MHD perturbations
Authors: Lascas Neto E , Graves J P , Raghunathan M , Sommariva C , Pfefferlé D ,   JET Contributors
Published: November 2021

Abstract
Strongly peaked tungsten accumulation is a common feature of high performance plasma scenarios in JET with the ITER-like wall, particularly during MHD activity induced by

m

/

n
=
1

/

1

continuous modes. This study investigates the effect of

1

/

1

long living internal kink modes on heavy impurity transport in the presence of strong flows and NTV ambipolar electric field. A novel formulation which includes these effects is presented and applied in the VENUS-LEVIS code in order to follow tungsten ions in a saturated JET-like

1

/

1

internal kinked toroidally rotating plasma configuration. The synergy between 3D magnetic fields, strong flows and NTV is seen to cause tungsten accumulation in contrast to what is observed in similar axisymmetric configurations. Rapid inward transport of impurities in JET plasmas following the triggering of continuous

1

/

1

modes is explained by the work presented here, and we use the same theory to postulate why outward transport can occur in kinked ASDEX-U plasmas.
Impurity transport studies at the HSX stellarator using active and passive CVI spectroscopy
Authors: Swee C , Geiger B , Dux R , Kumar S T A , Castillo J F , Bader A , Gerard M 
Published: November 2021

Abstract
The transport of carbon impurities has been studied in the helically symmetric stellarator experiment (HSX) using active and passive charge exchange recombination spectroscopy (CHERS). For the analysis of the CHERS signals, the STRAHL impurity transport code has been re-written in the python programming language and optimized for the application in stellarators. In addition, neutral hydrogen densities both along the NBI line of sight as well as for the background plasma have been calculated using the FIDASIM code. By using the basinhopping algorithm to minimize the difference between experimental and predicted active and passive signals, significant levels of impurity diffusion are observed. Comparisons with neoclassical calculations from DKES/PENTA show that the inferred levels exceed the neoclassical transport by about a factor of four in the core and more than 100 times towards the plasma edge, thus indicating a high level of anomalous transport. This observation is in agreement with experimental heat diffusivites determined from a power balance analysis which exhibits strong anomalous transport as well.