bluuebunny/crossref_metadata_2025 huggingface dataset:
Scinderin promotes fusion of electron transport chain dysfunctional muscle stem cells with myofibers
Authors: Wang Xun , Shelton Spencer D. , Bordieanu Bogdan , Frank Anderson R. , Yi Yating , Venigalla Siva Sai Krishna , Gu Zhimin , Lesner Nicholas P. , Glogauer Michael , Chandel Navdeep S. , Zhao Hu , Zhao Zhiyu , McFadden David G. , Mishra Prashant
Published: January 2022

Muscle stem cells (MuSCs) experience age-associated declines in number and function, accompanied by mitochondrial electron transport chain (ETC) dysfunction and increased reactive oxygen species (ROS). The source of these changes, and how MuSCs respond to mitochondrial dysfunction, are unknown. We report here that in response to mitochondrial ROS, murine MuSCs directly fuse with neighboring myofibers; this phenomenon removes ETC-dysfunctional MuSCs from the stem cell compartment. MuSC–myofiber fusion is dependent on the induction of Scinderin, which promotes formation of actin-dependent protrusions required for membrane fusion. During aging, we find that the declining MuSC population accumulates mutations in the mitochondrial genome but selects against dysfunctional variants. In the absence of clearance by Scinderin, the decline in MuSC numbers during aging is repressed; however, ETC-dysfunctional MuSCs are retained and can regenerate dysfunctional myofibers. We propose a model in which ETC-dysfunctional MuSCs are removed from the stem cell compartment by fusing with differentiated tissue.
A phenazine-imidazole based ratiometric fluorescent probe for Cd2+ ions and its application in in vivo imaging
Authors: Wang Jian Hua , Liu Yao Ming , Chao Jian Bin , Wang Yu , Wang Hui , Shuang Shao Min
Published: January 2022

A new phenazine-imidazole based Schiff base (PIS) fluorescent probe was developed for ratiometric detection of Cd2+ ions in aqueous media at physiological pH. PIS upon binding with Cd2+ ions shows red shifted fluorescence and thereby permits ratiometric detection of Cd(ii) ions.
Regio- and stereoselective synthesis of thiazoline derivatives via the thioketene-induced ring expansion of aziridines
Authors: Wu Qiuyue , Xu Jiaxi
Published: January 2022

Disubstituted thiazolines are regio- and stereoselectively synthesized from 4-substituted 1,2,3-thiadiazoles and 2-substituted aziridines in the presence of a base via the thioketene-induced ring expansion of aziridines.
Strain-release arylations for the bis-functionalization of azetidines
Authors: Trauner Florian , Reiners Felix , Apaloo-Messan Kodjo-Edmond , Nißl Benedikt , Shahbaz Muhammad , Jiang Dongfang , Aicher Julian , Didier Dorian
Published: January 2022

Introducing azetidine-linkers between two aryl moieties is made possible through strain-release strategies.
On standardised moments of force distribution in simple liquids
Authors: Utterson Jonathan , Erban Radek
Published: January 2022

The force distribution of a tagged atom in a Lennard-Jones fluid in the canonical ensemble is studied with a focus on its dependence on inherent physical parameters: number density (n) and temperature (T).
An experimental and computational study of the reaction between 2-methylallyl radicals and oxygen molecules: optimizing master equation parameters with trace fitting
Authors: Pekkanen Timo T. , Timonen Raimo S. , Robertson Struan H. , Lendvay György , Joshi Satya P. , Reijonen Timo T. , Eskola Arkke J.
Published: January 2022

Master equation parameters are optimized by a global and direct fit to time-dependent experimental kinetic traces.
Halogen and structure sensitivity of halobenzene adsorption on copper surfaces
Authors: Schunke Christina , Miller Daniel P. , Zurek Eva , Morgenstern Karina
Published: January 2022

Influence of halogen substituent and surface structure on the coverage at which the molecules alter their orientation from parallel to tilted.
Evaluating SOA formation from different sources of semi- and intermediate-volatility organic compounds from the Athabasca oil sands
Authors: Sommers Jacob M. , Stroud Craig A. , Adam Max G. , O'Brien Jason , Brook Jeffrey R. , Hayden Katherine , Lee Alex K. Y. , Li Kun , Liggio John , Mihele Cristian , Mittermeier Richard L. , Stevens Robin G. , Wolde Mengistu , Zuend Andreas , Hayes Patrick L.
Published: January 2022

Organic aerosols are a major component of particulate matter but have a complex and uncertain effect on climate and health.
Controllable and facile preparation of Co9S8–Ni3S2 heterostructures embedded with N,S,O-tri-doped carbon for electrocatalytic oxidation of 5-hydroxymethylfurfural
Authors: Zhang Yibin , Xue Zhimin , Zhao Xinhui , Zhang Baolong , Mu Tiancheng
Published: January 2022

Co9S8–Ni3S2@N,S,O-tri-doped carbon heterostructures, prepared by pyrolysis of the designed deep eutectic solvents, exhibited excellent electrooxidation performance of 5-hydroxymethylfurfural to produce 2,5-furandicarboxylic acid.
Aerosol dilution for the introduction of complex matrix samples in plasma-based spectrometry techniques: a tutorial review
Authors: Duyck Christiane , Alves Peixoto Rafaella Regina , Rocha Anderson Araújo , Guilhermond de Souza Severino Hemmely , Oliveira Pedro Vitoriano , Damasceno Raimundo , Lorençatto Rodolfo
Published: January 2022

Aerosol dilution (AD) is a sample introduction tool that allows the direct analysis of complex matrix samples by plasma-based analytical techniques.
Biogenic MnO2nanoparticles derived from aCedrus deodarapine needle extract and their composites with polyaniline/activated charcoal as an electrode material for supercapacitor applications
Authors: Williams Linda , Arshad Mohammed , Rani A. T. Jeeja , Joseph Abraham
Published: January 2022

A ternary composite of phytogenic MnO2nanoparticles with polyaniline (PA) and activated charcoal (AC) was designed and fabricated.
Data-driven approach towards identifying dyesensitizer molecules for higher power conversion efficiency in solar cells
Authors: Kandregula Ganapathi Rao , Murugaiah Dhinesh Kumar , Murugan N. Arul , Ramanujam Kothandaraman
Published: January 2022

Machine learning (ML) research based on the quantitative structure–property relationship (QSPR) has been applied for the development of highly efficient dye-sensitized solar cells (DSSCs).
Two-dimensional copper based colloidal nanocrystals: synthesis and applications
Authors: Kapuria Nilotpal , Patil Niraj Nitish , Ryan Kevin M. , Singh Shalini
Published: January 2022

This review summarizes recent progress in the colloidal synthesis, growth mechanisms, properties, and applications of 2D copper-based nanostructures with tunable compositions, dimensions, and crystal phases.
Atomically dispersed Fe–Nxspecies within a porous carbon framework: an efficient catalyst for Li–CO2batteries
Authors: Ding Junchao , Xue Hairong , Xiao Rui , Xu Yunyun , Song Li , Gong Hao , Fan Xiaoli , Chang Kun , Huang Xianli , Wang Tao , He Jianping
Published: January 2022

We propose a metal–organic-framework-derived high-performance Fe–N–C electrocatalyst for Li–CO2 batteries. Abundant atomically Fe–Nx active sites were formed in the porous carbon framework to provided catalytical sites with high activity.
An indole-amide-based phosphine ligand enabling a general palladium-catalyzed sterically hindered Suzuki–Miyaura cross-coupling reaction
Authors: Ng Shan Shan , Chen Zicong , Yuen On Ying , So Chau Ming
Published: January 2022

A novel family of indole-amide-based phosphine ligands was designed and synthesized.
Separation of vanadium and tungsten from synthetic and spent catalyst leach solutions using an ion-exchange resin
Authors: Jeon Jong Hyuk , Cueva Sola Ana Belen , Lee Jin-Young , Koduru Janardhan Reddy , Jyothi Rajesh Kumar
Published: January 2022

Vanadium and tungsten ion adsorption and desorption characteristics and separation conditions were investigated using a simple porous anion-exchange resin.
Preparation of biomimetic non-iridescent structural color based on polystyrene–polycaffeic acid core–shell nanospheres
Authors: Wei Tianchen , Zhu Xiaowei , Hou Xueni , Li Yijiang , Dong Aoqing , Jiang Xinying , Huang Yu , Dong Xue , Wang Xiangrong , Chen Guoqiang , Xing Tieling
Published: January 2022

Caffeic acid (CA), as a natural plant-derived polyphenol, has been widely used in surface coating technology in recent years due to its excellent properties.
Tailoring biocompatibility of composite scaffolds of collagen/guar gum with metal–organic frameworks
Authors: Caldera-Villalobos Martín , Cabrera-Munguía Denis A. , Becerra-Rodríguez Juan J. , Claudio-Rizo Jesús A.
Published: January 2022

MOF Zn(Atz)(Py) tailored the biocompatibility of collagen/guar gum hydrogels stimulating the cell metabolism and the secretion of TGF-β and MCP-1. Further, Zn(Atz)(Py) increased the antibacterial activity and improved the drug release performance.
Design, synthesis and evaluation of 3-phenoxypyrazine-2-carboxamide derivatives as potent TGR5 agonists
Authors: Zhao Shizhen , Wang Le , Wang Jie , Wang Chenwei , Zheng Shaowei , Fu Yajie , Li Yunfu , Chen Wei-Dong , Hou Ruifang , Yang Dongbin , Wang Yan-Dong
Published: January 2022

The most potent compound 18k exhibited excellent hTGR5 agonist activity, which was superior to those of the reference drugs INT-777. In addition, compound 18k could significantly reduce blood glucose levels and stimulate GLP-1 secretion in C57 BL/6 mice.
Relieving hydrogen evolution and anodic corrosion of aqueous aluminum batteries with hybrid electrolytes
Authors: Li Xuejin , Tang Yongchao , Li Chuan , Lv Haiming , Fan Haodong , Wang Wenlong , Cai Tonghui , Cui Yongpeng , Xing Wei , Yan Zifeng , Zhi Chunyi , Li Hongfei
Published: January 2022

Rechargeable AAIBs were assembled with AlCl3/LiTFSI solutions as electrolytes. The addition of an appropriate concentration of LiTFSI can effectively impede the HER activity and Al corrosion, leading to a highly reversible Al anode.
Co/Li-dual-site doping towards LiCoO2 as a high-voltage, fast-charging, and long-cycling cathode material
Authors: Chen Shou-Xiao , Wang Chuan-Wei , Zhou Yao , Liu Jun-Ke , Shi Chen-Guang , Wei Guo-Zhen , Yin Bao-Yi , Deng Hao-Tian , Pan Si-Yu , Guo Ming-Jia , Zheng Wei-Chen , Wang Hao-Zhi , Jiang You-Hong , Huang Ling , Liao Hong-Gang , Li Jun-Tao , Sun Shi-Gang
Published: January 2022

Co/Li-dual-site doping is achieved through Al replacing Co sites, Nb and W intercalating Li-slab. High activity of interstitial lithium, buffered lattice stretching, and enlarged lithium transmission channels contribute toward high-rate performance.
Recent progress in organic solar cells based on non-fullerene acceptors: materials to devices
Authors: Luo Dou , Jang Woongsik , Babu Dickson D. , Kim Min Soo , Wang Dong Hwan , Kyaw Aung Ko Ko
Published: January 2022

This review presents the recent progress in organic solar cells based on non-fullerene acceptors, with a wide coverage from material synthesis and processing to interface engineering, device structure, large-area fabrication, and device stability.
The recent development of nanozymes for food quality and safety detection
Authors: Huang Yanyan , Mu Xiaoyu , Wang Jiayi , Wang Yue , Xie Jing , Ying Ruifeng , Su Erzheng
Published: January 2022

Nanozyme-based biosensors for food quality and safety detection are reviewed.
Vacuum-free solution-based metallization (VSM) of a-IGZO using trimethylaluminium solution
Authors: Sung Taehoon , Song Min-Kyu , Jung Se-Yeon , Lee Sein , Song Young-Woong , Park Solah , Kwon Jang-Yeon
Published: January 2022

We propose a vacuum-free solution-based metallization technique for AOSs, using TMA solution.
An S-shaped double helicene showing both multi-resonance thermally activated delayed fluorescence and circularly polarized luminescence
Authors: dos Santos John Marques , Sun Dianming , Moreno-Naranjo Juan Manuel , Hall David , Zinna Francesco , Ryan Seán T. J. , Shi Wenda , Matulaitis Tomas , Cordes David B. , Slawin Alexandra M. Z. , Beljonne David , Warriner Stuart L. , Olivier Yoann , Fuchter Matthew J. , Zysman-Colman Eli
Published: January 2022

We present the first example of a MR-TADF extended helicene.
Rethinking Research Mentoring: A Tutorial on How and Why to Implement a PhD Student–Mediated Mentorship Model
Authors: McDaniel Jena , Prahl Alison Hessling , Schuele C. Melanie
Published: January 2022

Purpose:

In this tutorial, we describe the initiation and implementation of a recently developed PhD Student–Mediated Mentorship Model (PS-MMM) used within our lab. In a PS-MMM, PhD students mentor graduate and undergraduate students under the direction of a faculty advisor. The model aims to address the PhD shortage by (a) teaching PhD students to be research mentors to facilitate their success in the early career years and (b) encouraging clinical graduate students to transition into and be successful in research doctoral training. As a third objective, we aim to address the research–practice gap by increasing the research experiences available to undergraduate and clinical graduate students through implementation of a PS-MMM. We provide a step-by-step outline and case examples for initiating and scaling up a PS-MMM.

Conclusions:

Implementation of a PS-MMM has led to consistent, positive benefits for mentees and mentors within our lab. The observed benefits, feasibility, and flexibility of our PS-MMM support more widespread use of PS-MMMs within other communication sciences and disorders programs.
Fast Fourier transform and wavelet‐based statistical computation during fault in snubber circuit connected with robotic brushless direct current motor
Authors: Ghosh Sankha Subhra , Chattopadhyay Surajit , Das Arabinda
Published: January 2022

The snubber circuit plays an important role in motor drives. This paper deals with the detection of the inverter switch snubber circuit resistance fault (ISSCRF) in brushless direct current (BLDC) motors used for robotic applications. This has been carried out in two parts: Fast‐Fourier‐Transform‐based analysis and wavelet‐decomposition‐based analysis on the stator current of the BLDC motor. The first analysis investigates the effects of different percentages of ISSCRF on direct current (DC) component, fundamental frequency component and total harmonic distortion percentage. Next analyses consider all of kurtosis, skewness and root‐mean‐square values of wavelet coefficients of stator current harmonic spectra. Comparative learning is made to obtain a few selective parameters best fit for the detection of ISSCRF. A fault detection algorithm to detect ISSCRF has been proposed and validated by three case studies. The algorithm is again modified with best‐fit parameters. Comparative discussion and novel contributions of the work have also been presented.
Rezidivierende pulmonale Hämorrhagien mit Hämoptoe als Folge einer Vocal Cord Dysfunction (VCD) – ein Erklärungsversuch
Authors: Koehler Julian , Beutel Björn , Hildebrandt Olaf , Viniol Christian , Schäfer Jürgen , Mentzler Katja , Birk Richard , Fogel Wolfgang , Koehler Ulrich
Published: January 2022

Es wird der Fall einer 19-jährigen Schülerin vorgestellt, bei der seit ihrem 14. Lebensjahr eine Vocal Cord Dysfunction (VCD) bekannt ist. 3 Jahre nach der Diagnose kommt es nun auch in zunehmender Häufigkeit (1–3 ×/Woche) zu Anfällen mit Bluthusten. Es wird gemutmaßt, dass die Hämoptoe infolge der VCD auftritt. Durch das frustrane Anatmen gegen die obere Atemwegsobstruktion kann es zu hohen negativen intrathorakalen Drucken (Müller-Manöver) kommen, die eine Kapillarwandschädigung mit Einblutung in die Alveolen zur Folge haben. Nach Botulinumtoxininfiltration in den m. vocalis bds. ist es zu einem Sistieren der VCD-Anfälle und auch der Hämoptoen für 3 Monate gekommen.
Elektrokonvulsivtherapie (EKT) bei malignem neuroleptischen Syndrom (MNS) auf Intensivstation
Authors: Ionov Alexander , Boeck Inger , Schröder Stefan Georg
Published: January 2022

Eine 57-jährige Patientin wurde mit Somnolenz unklarer Ursache auf eine IMC (Intermediate Care Station) notärztlich eingewiesen. Mehrere Psychopharmaka standen auf der Medikamentenliste (Quetiapin 450 mg/d, Paroxetin 40 mg/d und Perphenazin 12 mg/d), aufgrund einer Depression mit psychotischen Merkmalen. Wegen Zustandsverschlechterung an Tag 3 erfolgte die Intubation und Verlegung auf Intensivstation. Diagnostisch wurde zu diesem Zeitpunkt von einer malignen Hyperthermie (MH) ausgegangen. Auch die Einschaltung der „MH-Hotline“ durch die Intensivstation erbrachte keinen Hinweis, dass eine Elektrokonvulsivtherapie (EKT) erwogen werden sollte. Erst an Tag 9 wurde unter der Verdachtsdiagnose eines malignen neuroleptischen Syndroms (MNS) ein psychiatrisches Konsil und unmittelbar danach eine EKT durchgeführt. Es kam zu einer raschen Remission der vital bedrohlichen Symptomatik. Eine rechtzeitige EKT-Behandlung bei MNS auf Intensivstation ist lebensrettend.
Flow-Erleben im Alter: Eine Untersuchung von Einflussfaktoren und
Nutzen für die Therapiegestaltung bei geriatrischen
Patienten
Authors: Wunner Christina , Hesel Julia , Stemmler Mark , Gosch Markus , Waller Christiane
Published: January 2022

Flow-Erleben, ein Gefühl des reflexionsfreien und maximal vertieften
Aufgehens in einer Tätigkeit, hat positive Auswirkungen auf psychisches
und körperliches Wohlbefinden, Leistungsfähigkeit und
Lebenszufriedenheit. Im Alter wurde Flow-Erleben wenig erforscht, Studien an
geriatrischen Patienten fehlen bislang völlig. In der vorliegenden
Untersuchung wurden alte Patienten (M=81,2, SD=5,9) einer
Tagesklinik im Hinblick auf ihr Flow-Erleben mittels der Flow-Kurzskala FKS
untersucht. Neben Alters- und Geschlechtseffekten wurde Flow bei zwei
verschiedenen Tätigkeiten (Bewegungs- vs. Gedächtnistraining)
erhoben, zudem wurden die Rolle von individueller Aktivität und
Gruppendynamik sowie Zusammenhänge von Flow und Therapieerfolg
näher beleuchtet. Die Ergebnisse zeigen, dass Flow-Erleben auch im Alter
möglich ist. Depressive Patienten erlebten genauso viel Flow wie
Nicht-Depressive, kognitiv Beeinträchtigte erlebten hingegen weniger
Flow als Patienten ohne kognitive Defizite, chronische Schmerzpatienten
berichteten bei Bewegungsangeboten sogar mehr Flow-Erleben als Patienten ohne
Schmerzen. Eine hohe Eigenaktivität wirkte sich insgesamt positiv auf
das Flow-Erleben aus. Das Therapieergebnis konnte durch Flow nicht beeinflusst
werden. Flow-Erleben im Alter sollte insbesondere bei bewegungstherapeutischen
Angeboten für Schmerzpatienten mehr Beachtung finden, weitere
Zusammenhänge, insbesondere auch hinsichtlich Depressionen,
müssen noch untersucht werden.
Covid-19: Contributions from Psychopharmacology
Authors: Bauer Michael , Juckel Georg
Published: January 2022

The COVID-19 pandemic is causing a major burden on personal health, healthcare
systems and the global economy. For the last two years the COVID-19 pandemic has
dramatically changed our lives in many personal and professional areas. For millions
of us, due to infection rates, but also to protection measures such as lockdowns the
corona pandemic has significantly changed the way we work, how we live, and how we
interact with technology. In addition to the development of effective vaccines,
anti-viral and anti-inflammation strategies are of eminent importance to treat
people with acute infection or at least prevent serious negative outcomes. In
contrast to the fast development of several effective vaccines that were remarkably
available already after one year of the pandemic, novel effective anti-viral
compounds are still in development. The only currently used effective medications
against severe SARS-CoV-2 virus infection are corticosteroids 1.
Thorpe–Ingold Effect on High-Performance Chiral π–Copper(II) Catalyst
Authors: Ishihara Kazuaki , Nishimura Kazuki
Published: January 2022

The Thorpe–Ingold effect was applied to the design of a chiral ligand of π–copper(II) catalysts for the enantioselective α-fluorination of N-acyl-3,5-dimethylpyrazoles, and also for the enantioselective Mukaiyama–Michael, Diels–Alder, and 1,3-dipolar cycloaddition reactions of N-acryloyl-3,5-dimethylpyrazoles. The use of β,β-dimethyl-β-arylalanine-type ligand gave desired products with higher enantioselectivity compared to with previously reported β-arylalanine-type ligands.
Transition-Metal-Catalyzed Decarbonylative Functionalization of Phthalimides
Authors: Min Xiang-Ting , Chen Qing-An , Liu Ying-Ying , Sun Shao-Han , Wan Boshun
Published: January 2022

Phthalimide derivatives are prevalent in a wide array of biologically important molecules, including drugs, fungicides, and anticancer molecules. Thus, catalytic methods that directly edit the phthalimide moiety, in particular, decarbonylation and derivatization, could be strategically valuable for the modification of existing phthalimide molecular scaffolds. In recent years, considerable efforts have been devoted to emulating the transition-metal-catalyzed phthalimide decarbonylative reaction. A set of elegant strategies, including decarbonylative addition reactions with alkynes, alkenes, and benzynes, decarbonylative polymerization, alkylation, arylation, and protodecarbonylation, have been demonstrated. This review aims to highlight these advances and discusses the mechanism issues, to further expand application and promote developments in this field.

1 Introduction

2 Decarbonylative Addition Reaction with Alkynes

3 Decarbonylative Addition Reaction with Alkenes

4 Decarbonylative Addition Reaction with Benzyne

5 Decarbonylative Polymerization

6 Decarbonylative Alkylation

7 Decarbonylative Arylation

8 Protodecarbonylation

9 Conclusion and Outlook
Spin component in the nernst–Ettingshausen effect in metals with different band structure
Authors: Chiang (Tszyan) Yu. N. , Dzyuba M. O.
Published: January 2022

The spin contribution of the spin-orbit interaction to the Nernst–Ettingshausen effect in nonmagnetic metals with different band structures (Pt and W) under conditions of the coexistence of a nonzero gradient of the spin chemical potential and a temperature gradient has been studied by direct measurement. The dependence of the manifestation of the different origin spin effects (spin Nernst–Ettingshausen effect is of a thermal diffusion nature and spin Hall effect is of an electrical nature) on the band structure of the metal, which controls the profile of the spin magnetization established at the edges of the sample due to the spin accumulation is found.
Proper condensates
Authors: Buchholz Detlev
Published: January 2022

In this article, a novel characterization of Bose–Einstein condensates is proposed. Instead of relying on occupation numbers of a few dominant modes, which become macroscopic in the limit of infinite particle numbers, it focuses on the regular excitations whose numbers stay bounded in this limit. In this manner, subspaces of global, respectively, local regular wave functions are identified. Their orthogonal complements determine the wave functions of particles forming proper (infinite) condensates in the limit. In contrast to the concept of macroscopic occupation numbers, which does not sharply fix the wave functions of condensates in the limit states, the notion of proper condensates is unambiguously defined. It is outlined how this concept can be used in the analysis of condensates in models. The method is illustrated by the example of trapped non-interacting ground states and their multifarious thermodynamic limits, differing by the structure of condensates accompanying the Fock vacuum. The concept of proper condensates is also compared with the Onsager–Penrose criterion based on the analysis of eigenvalues of one-particle density matrices. It is shown that the concept of regular wave functions is also useful in that approach for the identification of wave functions forming proper condensates.
On the use of stereodynamical effects to control cold chemical reactions: The H + D2 ⟷ D + HD case study
Authors: da Silva H. , Kendrick B. K. , Balakrishnan N.
Published: January 2022

Quantum calculations are reported for the stereodynamic control of the H + D2 ↔ D + HD chemical reaction in the energy range of 1–50 K. Stereodynamic control is achieved by a formalism similar to that reported by Perreault et al. [Nat. Chem. 10, 561 (2018)] in recent experimental works in which the alignment of the molecular bond axis relative to the incident relative velocity is controlled by selective preparations of the molecule in a specific or superposition of magnetic projection quantum numbers of the initial molecular rotational level. The approach presented here generalizes the experimental scheme of Perreault et al. and offers additional degree of control through various experimental preparations of the molecular alignment angle. Illustrative results presented for the H + D2 and D + HD reactions show significant control with the possibility of turning the reaction completely on or off with the appropriate stereodynamic preparation of the molecular state. Various scenarios for maximizing and minimizing the reaction outcomes are identified with the selective preparation of molecular rotational states.
Representations and strategies for transferable machine learning improve model performance in chemical discovery
Authors: Harper Daniel R. , Nandy Aditya , Arunachalam Naveen , Duan Chenru , Janet Jon Paul , Kulik Heather J.
Published: January 2022

Strategies for machine-learning (ML)-accelerated discovery that are general across material composition spaces are essential, but demonstrations of ML have been primarily limited to narrow composition variations. By addressing the scarcity of data in promising regions of chemical space for challenging targets such as open-shell transition-metal complexes, general representations and transferable ML models that leverage known relationships in existing data will accelerate discovery. Over a large set (∼1000) of isovalent transition-metal complexes, we quantify evident relationships for different properties (i.e., spin-splitting and ligand dissociation) between rows of the Periodic Table (i.e., 3d/4d metals and 2p/3p ligands). We demonstrate an extension to the graph-based revised autocorrelation (RAC) representation (i.e., eRAC) that incorporates the group number alongside the nuclear charge heuristic that otherwise overestimates dissimilarity of isovalent complexes. To address the common challenge of discovery in a new space where data are limited, we introduce a transfer learning approach in which we seed models trained on a large amount of data from one row of the Periodic Table with a small number of data points from the additional row. We demonstrate the synergistic value of the eRACs alongside this transfer learning strategy to consistently improve model performance. Analysis of these models highlights how the approach succeeds by reordering the distances between complexes to be more consistent with the Periodic Table, a property we expect to be broadly useful for other material domains.
Deletion of SUMO1 attenuates behavioral and anatomical deficits by regulating autophagic activities in Huntington disease
Authors: Ramírez-Jarquín Uri Nimrod , Sharma Manish , Zhou Wuyue , Shahani Neelam , Subramaniam Srinivasa
Published: January 2022

Significance

SUMO protein can decorate other proteins via a process called SUMOylation that can regulate toxicity of proteins linked to neurodegenerative diseases. The mutant huntingtin (mHTT) protein in Huntington disease (HD) degenerates nerve cells, and SUMOylation of mHTT makes it more soluble and more toxic to the nerve cells. Here, we show that SUMO deletion in a humanized mouse HD model depletes mHTT and prevents brain shrinkage and behavioral abnormalities. SUMO deletion blocked inflammation and enhanced autophagy, a beneficial cellular degradation pathway. Importantly, ginkgolic acid (GA), a widely used plant supplement that can inhibit SUMOylation, activates autophagy and promotes the degradation of mHTT in human HD cells. Thus, our study indicates GA and analogs might be therapeutically beneficial to HD patients.
PIF7 controls leaf cell proliferation through an AN3 substitution repression mechanism
Authors: Hussain Ejaz , Romanowski Andrés , Halliday Karen J.
Published: January 2022

Significance

Phytochrome photoreceptors can markedly alter leaf blade growth in response to far-red (FR) rich neighbor shade, yet we have a limited understanding of how this is accomplished. This study identifies ANGUSTIFOLIA3 (AN3) as a central component in phytochrome promotion of leaf cell proliferation and PHYTOCHROME-INTERACTING FACTOR 7 (PIF7) as a potent repressor. AN3 and PIF7 impose opposing regulation on a shared suite of genes through commoncis-acting promoter elements. In response to FR light, activated PIF7 blocks AN3 action by evicting and substituting for AN3 at target promoters. This molecular switch module provides a mechanism through which changes in external light quality can dynamically manipulate gene expression, cell division, and leaf size.
Is it possible to prove the Altaic theory on the basis of negative forms in Mongolian, Manchu and Turkish?
Authors: Dolińska Joanna
Published: January 2022

The research question posed in this article is whether the Altaic theory is possible, if it is discussed on the basis of chosen negative forms in Mongolian, Turkish, Manchu and its Sibe dialect. The supporters of the Altaic theory assume that these languages (and some include Japanese, Korean and Ainu to this list (Miller, 1967)) emerged from the same root. The opponents of this theory think that the similarities in these languages have resulted from historical contacts between their speakers (Doerfer, 1966, p. 122). This article consists of the analysis of negative forms in various stages of Mongolian, Manchu and Turkish languages carried out on the basis of literary monuments and contemporary resources. The conclusions concerning the possibility of the Altaic theory based on the described negative forms have been presented at the end, accompanied by the Index of negative particles and suffixes.
Dissipation of energy and higher-order fluctuations of the largest fragment charge in projectile fragmentation
Authors: Xiao Erxi , Feng Yujie , Lei Xin , Zhu Long , Su Jun
Published: January 2022

The higher-order fluctuations of the largest fragment charge were found to exhibit the signatures of a second-order phase transition in experimental data and simulations of the statistical multifragmentation model recently (Pietrzak et al 2020 Phys. Lett. B 809 135763). This work is devoted to study the dissipation of energy and higher-order fluctuations of the largest fragment charge in projectile fragmentation. The isospin-dependent quantum molecular dynamics (IQMD) model is used to study the non-equilibrium thermalization and fragmentation. The statistical code GEMINI is applied to simulate the second decay of the pre-fragments. To reveal how the incident energy dissipates into the excitation energy of the projectile-like system, the time evolution of the density, collective velocity, and random kinetic energy are displayed. It is found that the competition between the heat conduction and heat flux affects the excitation energy of the projectile-like system, which is the key variable in the fragmenting process. Displaying the mean multiplicity of the intermediate mass fragments and the higher-order fluctuations of the largest fragment charge, it is found that the decay mechanism of the projectile-like system transfers from the multi-fragmentation at mid-peripheral collision into the nucleon-evaporation at peripheral collision. The pseudo-critical point of this transition can be indicated by the zero of third order fluctuation together with the minimum of fourth order fluctuation. The calculations of the pseudo-critical point by the IQMD + GEMINI model agree with that extracted from the experimental data. Finally, the influences of the pseudo-critical point by the second decay, the mass number of the colliding system, and the incident energy are studied.
Analyzing effects of temperature gradient and scan rate on metal additive manufacturing microstructure by using phase field-finite element method
Authors: Cao Liu , Zhang Luo , Meng Rui-Fan , Zhang Qin-Dan
Published: January 2022

Predicting the evolutionary behavior of microstructures with the help of numerical simulation techniques has become an essential tool for studying the solidification process of metal additive manufacturing. As a mesoscopic model based on the diffusion interface theory, phase field method (PFM) can be used to predict the evolution of solidification microstructure. The open-source PFM framework PRISMS-PF can not only efficiently solve systems of equations with billions of degrees of freedom, but also provide a simple adaptive mesh control module. In this paper, based on the open-source PFM framework PRISMS-PF, a phase field-finite element method (PFM-FEM) simulation flow for the solidification process of A356 aluminum alloy additive manufacturing in the two-dimensional case was established. The effects of temperature gradient, scan rate and initial solid-phase morphology on solute concentration, dendrite spacing and dendrite morphology were analyzed and compared with experimental results for verification. Analyzing the results for different temperature gradients and scan rates cases, it was found that the increase of temperature gradient or scan rate made the primary dendrite arm space decrease; as the ratio of temperature gradient to scan rate decreased, the solidification morphology gradually changed from flat crystal to cellular crystal, columnar crystal, and even dendritic structure. Analyzing the results for different initial solid-phase morphology cases, it was found that the influence of initial solid-phase morphology on dendrite growth increased as the ratio of temperature gradient to scan rate decreased. The above influence rules were mainly related to the composition overcooling zone under different conditions. This paper is expected to provide a theoretical support for the effective regulation of solidification microstructure in metal additive manufacturing.
TMS intensity and focality correlation with coil orientation at three non-motor regions
Authors: Gomez-Feria Jose , Fernandez-Corazza Mariano , Martin-Rodriguez Juan F , Mir Pablo
Published: January 2022

Objective. The aim of this study is to define the best coil orientations for transcranial magnetic stimulation (TMS) for three clinically relevant brain areas: pre-supplementary motor area (pre-SMA), inferior frontal gyrus (IFG), and posterior parietal cortex (PPC), by means of simulations in 12 realistic head models of the electric field (E-field). Methods. We computed the E-field generated by TMS in our three volumes of interest (VOI) that were delineated based on published atlases. We then analysed the maximum intensity and spatial focality for the normal and absolute components of the E-field considering different percentile thresholds. Lastly, we correlated these results with the different anatomical properties of our VOIs. Results. Overall, the spatial focality of the E-field for the three VOIs varied depending on the orientation of the coil. Further analysis showed that differences in individual brain anatomy were related to the amount of focality achieved. In general, a larger percentage of sulcus resulted in better spatial focality. Additionally, a higher normal E-field intensity was achieved when the coil axis was placed perpendicular to the predominant orientations of the gyri of each VOI. A positive correlation between spatial focality and E-field intensity was found for PPC and IFG but not for pre-SMA. Conclusions. For a rough approximation, better coil orientations can be based on the individual’s specific brain morphology at the VOI. Moreover, TMS computational models should be employed to obtain better coil orientations in non-motor regions of interest. Significance. Finding better coil orientations in non-motor regions is a challenge in TMS and seeks to reduce interindividual variability. Our individualized TMS simulation pipeline leads to fewer inter-individual variability in the focality, likely enhancing the efficacy of the stimulation and reducing the risk of stimulating adjacent, non-targeted areas.
A probabilistic approach for determining Monte Carlo beam source parameters: II. Impact of beam modeling uncertainties on dosimetric functions and treatment plans
Authors: Duchaine Jasmine , Wahl Mathilde , Markel Daniel , Bouchard Hugo
Published: January 2022

Objective. The Monte Carlo method is recognized as a valid approach for the evaluation of dosimetric functions for clinical use. This procedure requires the accurate modeling of the considered linear accelerator. In Part I, we propose a new method to extract the probability density function of the beam model physical parameters. The aim of this work is to evaluate the impact of beam modeling uncertainties on Monte Carlo evaluated dosimetric functions and treatment plans in the context of small fields. Approach. Simulations of output factors, output correction factors, dose profiles, percent-depth doses and treatment plans are performed using the CyberKnife M6 model developed in Part I. The optimized pair of electron beam energy and spot size, and eight additional pairs of beam parameters representing a 95% confidence region are used to propagate the uncertainties associated to the source parameters to the dosimetric functions. Main results. For output factors, the impact of beam modeling uncertainties increases with the reduction of the field size and confidence interval half widths reach 1.8% for the 5 mm collimator. The impact on output correction factors cancels in part, leading to a maximum confidence interval half width of 0.44%. The impact is less significant for percent-depth doses in comparison to dose profiles. For these types of measurement, in absolute terms and in comparison to the reference dose, confidence interval half widths less than or equal to 1.4% are observed. For simulated treatment plans, the impact is more significant for the treatment delivered with a smaller field size with confidence interval half widths reaching 2.5% and 1.4% for the 5 and 20 mm collimators, respectively. Significance. Results confirm that AAPM TG-157's tolerances cannot apply to the field sizes studied. This study provides an insight on the reachable dose calculation accuracy in a clinical setup.
Experimental and numerical investigations on hysteretic response of a multi-level SMA/lead rubber bearing seismic isolation system
Authors: Cao Sasa , Ozbulut Osman E , Shi Fei , Deng Jiangdong
Published: January 2022

This study investigates the response of a shape memory alloy (SMA)-based isolation system that combines multiple groups of SMA cables and a lead rubber bearing (LRB). The isolation device, named as multi-level SMA/lead rubber bearing (ML-SLRB), is designed such that it maintains its efficiency under frequent, design and extreme levels of seismic events. Two large-size ML-SLRB isolation devices were designed and fabricated. The response of the proposed isolation systems was evaluated together with a conventional LRB under increasing amplitudes of cyclic loads. The effects of loading rate and vertical pressure on the response of the ML-SLRB isolator were evaluated. Finite element models of the fabricated ML-SLRB isolators were developed and analyzed to assess the response of the different SMA cable groups at different stages of the loading. The test results, supported by the finite element analyses, revealed that the SMA cable groups used in a loop configuration in the ML-SLRB isolator are prone to stress concentrations and early damage. The ML-SLRB isolators that employed its main SMA cable groups in a straight configuration successfully achieved a multi-level performance where the stiffness of the isolator increased as the demands of the displacement increased. The developed isolator also exhibited lower residual drifts compared to the LRB isolator.
PICSAR-QED: a Monte Carlo module to simulate strong-field quantum electrodynamics in particle-in-cell codes for exascale architectures
Authors: Fedeli Luca , Zaïm Neïl , Sainte-Marie Antonin , Thévenet Maxence , Huebl Axel , Myers Andrew , Vay Jean-Luc , Vincenti Henri
Published: January 2022

Physical scenarios where the electromagnetic fields are so strong that quantum electrodynamics (QED) plays a substantial role are one of the frontiers of contemporary plasma physics research. Investigating those scenarios requires state-of-the-art particle-in-cell (PIC) codes able to run on top high-performance computing (HPC) machines and, at the same time, able to simulate strong-field QED processes. This work presents the PICSAR-QED library, an open-source, portable implementation of a Monte Carlo module designed to provide modern PIC codes with the capability to simulate such processes, and optimized for HPC. Detailed tests and benchmarks are carried out to validate the physical models in PICSAR-QED, to study how numerical parameters affect such models, and to demonstrate its capability to run on different architectures (CPUs and GPUs). Its integration with WarpX, a state-of-the-art PIC code designed to deliver scalable performance on upcoming exascale supercomputers, is also discussed and validated against results from the existing literature.
An ion trap source of cold atomic hydrogen via photodissociation of the BaH+ molecular ion
Authors: Jones S A
Published: January 2022

I present a novel scheme for producing cold (magnetically trappable) atomic hydrogen, based on threshold photodissociation of the BaH+ molecular ion. BaH+ can be sympathetically cooled using laser cooled Ba+ in an ion trap, before it is photodissociated on the single photon A1Σ+ ← X1Σ+ transition. The small mass ratio between Ba+ and BaH+ ensures a strong overlap within the ion trap for sympathetic cooling, while the large mass ratio between BaH+ and H means that the released hydrogen can be up to 139 times colder than the parent molecular ions. I examine the hydrogen production rate, and describe how the trap dynamics and photodissociation laser detuning influence the achievable energies. The low infrastructure costs and the ion trap nature of the scheme make it suitable for loading hydrogen into an antihydrogen experiment. This would support a direct matter–antimatter comparison, which could provide important clues as to why our Universe contains so little antimatter.
A non-parametric test of variability of Type Ia supernovae luminosity and CDDR
Authors: Kumar Darshan , Rana Akshay , Jain Deepak , Mahajan Shobhit , Mukherjee Amitabha , Holanda R.F.L.
Published: January 2022

The first observational evidence for cosmic acceleration appeared from Type Ia supernovae (SNe Type Ia) Hubble diagram from two different groups. However, the empirical treatment of SNe Type Ia and their ability to show cosmic acceleration have been the subject of some debate in the literature. In this work we probe the assumption of redshift-independent absolute magnitude (MB) of SNe along with its correlation with spatial curvature (Ωk0) and cosmic distance duality relation (CDDR) parameter (η(z)). This work is divided into two parts. Firstly, we check the validity of CDDR which relates the luminosity distance (dL) and angular diameter distance (dA) via redshift. We use the Pantheon SNe Ia dataset combined with the H(z) measurements derived from the cosmic chronometers. Further, four different redshift-dependent parametrizations of the distance duality parameter (η(z)) are used. The CDDR is fairly consistent for almost every parametrization within a 2σ confidence level in both flat and a non-flat universe. In the second part, we assume the validity of CDDR and emphasize on the variability of M_B and its correlation with Ωk0. We choose four different redshift-dependent parametrizations of MB. The results indicate no evolution of MB within 2σ confidence level. For all parametrizations, the best fit value of Ωk0 indicates a flat universe at 2σ confidence level. However a mild inclination towards a non flat universe is also observed. We have also examined the dependence of the results on the choice of different priors for H0.
Impact of COHERENT measurements, cross section uncertainties
and new interactions on the neutrino floor
Authors: Aristizabal Sierra D. , De Romeri V. , Flores L.J. , Papoulias D.K.
Published: January 2022

We reconsider the discovery limit of multi-ton direct detection dark
matter experiments in the light of recent measurements of the
coherent elastic neutrino-nucleus scattering
process. Assuming the cross section to be a parameter entirely
determined by data, rather than using its Standard Model
prediction, we use the COHERENT CsI and LAr data sets to determine
WIMP discovery limits. Being based on a data-driven approach, the
results are thus free from theoretical assumptions and fall within
the WIMP mass regions where XENONnT and DARWIN have best expected
sensitivities. We further determine the impact of subleading nuclear form
factor and weak mixing angle uncertainties effects on WIMP discovery
limits. We point out that these effects, albeit small, should be
taken into account. Moreover, to quantify the impact of new physics effects in
the neutrino background, we revisit WIMP discovery limits assuming
light vector and scalar mediators as well as neutrino magnetic
moments/transitions. We stress that the presence of new interactions
in the neutrino sector, in general, tend to worsen the WIMP
discovery limit.
The effective field theory of vector-tensor theories
Authors: Aoki Katsuki , Gorji Mohammad Ali , Mukohyama Shinji , Takahashi Kazufumi
Published: January 2022

We investigate a systematic formulation of vector-tensor theories based on the effective field theory (EFT) approach. The input of our EFT is that the spacetime symmetry is spontaneously broken by the existence of a preferred timelike direction in accordance with the cosmological principle. After clarifying the difference of the symmetry breaking pattern from the conventional EFT of inflation/dark energy, we find an EFT description of vector-tensor theories around the cosmological background. This approach not only serves as a unified description of vector-tensor theories but also highlights universal differences between the scalar-tensor theories and the vector-tensor theories. The theories having different symmetry breaking patterns are distinguished by a phenomenological function and consistency relations between the EFT coefficients. We study the linear cosmological perturbations within our EFT framework and discuss the characteristic properties of the vector-tensor theories in the context of dark energy. In particular, we compute the effective gravitational coupling and the slip parameter for the matter density contrast in terms of the EFT coefficients.
Switchable and tunable triple-channel bandpass filter
Authors: Tian Ming-En , Long Zhi-He , Feng Li-Jun , He Lei-Lei , Zhang Tian-Liang
Published: January 2022

A triple-channel bandpass filter with switchable and tunable functions is proposed, which is based on a triple-mode cross resonator. The varactors and switching diodes are loaded at the end of the resonator. Because of the use of switches, resonators have four working states: conventional single-mode, two dual-modes, and one triple-mode. The varactor makes the channel independently adjustable. Finally, a triple-channel bandpass filter with switchable and tunable functions is designed by using two identical triple-mode resonator coupling structures. To solve the problem of whether each channel in the multi-channel filter is independently adjustable, this paper gives a simple and rigorous judgment method, namely rank criterion, which is a necessary and sufficient condition for each channel to be independently adjustable. The method of designing an element variable coupling matrix (EVCM) is adopted, which can not only obtain the desired frequency response through adjustable elements but also help to select resonators and coupling modes in the actual circuit design. The final circuit size of the designed filter is 0.29λg × 0.26λg. The measured results are in good agreement with the simulation results.