cometadata/datacite-rtg-text-other-reclassification-records huggingface dataset:
Bayesian estimation of the low-energy constants up to fourth order in the nucleon-nucleon sector of chiral effective field theory
Creators: name: Svensson, Isak
name: Ekström, Andreas
name: Forssén, Christian
Publisher: name: arXiv
Year: 2022
Subjects: subject: Nuclear Theory (nucl-th)
subject: FOS: Physical sciences

description: We use Bayesian methods and Hamiltonian Monte Carlo (HMC) sampling to infer the posterior probability density function (PDF) for the low-energy constants (LECs) up to next-to-next-to-next- to-leading order (N3LO) in a chiral effective field theory ($χ$EFT) description of the nucleon-nucleon interaction. In a first step, we condition the inference on neutron-proton and proton-proton scattering data and account for uncorrelated $χ$EFT truncation errors. We demonstrate how to successfully sample the 31-dimensional space of LECs at N3LO using a revised HMC inference protocol. In a second step we extend the analysis by means of importance sampling and an empirical determination of the neutron-neutron scattering length to infer the posterior PDF for the leading charge-dependent contact LEC in the $^{1}S_0$ neutron-neutron interaction channel. While doing so we account for the $χ$EFT truncation error via a conjugate prior. We use the resulting posterior PDF to sample the posterior predictive distributions for the effective range parameters in the $^{1}S_0$ wave as well as the strengths of charge-symmetry breaking and charge-independence breaking. We conclude that empirical point-estimate results of isospin breaking in the $^{1}S_0$ channel are consistent with the PDFs obtained in our Bayesian analysis and that, when accounting for $χ$EFT truncation errors, one must go to next-to-next-to-leading order to confidently detect isospin breaking effects.
description: 17 pages, 9 figures. One additional figure in the ancillary material. Updated to match the Phys Rev C version as closely as possible
57753: Schoolmistress
Creators: name: Project Team, First World War Poetry Digital Archive
Publisher: name: University of Oxford
Year: 2024
Subjects: classificationCode: 430304
subject: British history
classificationCode: 430308
subject: European history (excl. British, classical Greek and Roman)
classificationCode: 430316
subject: International history

description: Having, with bold Horatius, stamped her feet
 And waved a final swashing arabesque
 O'er the brave days of old, she ceased to bleat,
 Slapped her Macaulay back upon the desk,
 Resumed her calm gaze and her lofty seat.
 There, while she heard the classic lines repeat,
 Once more the teacher's face clenched stern;
 For through the window, looking on the street,
 Three soldiers hailed her. She made no return.
 One was called 'Orace whom she would not greet.
sj-docx-1-npx-10.1177_1934578X231153732 - Supplemental material for Alkaloids and Iridoids From the Aerial Parts of Rauvolfia cambodiana Pierre ex Pit. and Their Acetylcholinesterase Inhibitory Activity
Creators: name: Tung, Ninh Khac Thanh
name: Mai, Nguyen Chi
name: Yen, Duong Thi Hai
name: Tai, Bui Huu
name: Ban, Ninh Khac
name: Kang, Jong Seong
name: Van Kiem, Phan
Publisher: name: SAGE Journals
Year: 2023
Subjects: subject: 111599 Pharmacology and Pharmaceutical Sciences not elsewhere classified
subject: FOS: Clinical medicine

description: Supplemental material, sj-docx-1-npx-10.1177_1934578X231153732 for Alkaloids and Iridoids From the Aerial Parts of Rauvolfia cambodiana Pierre ex Pit. and Their Acetylcholinesterase Inhibitory Activity by Ninh Khac Thanh Tung, Nguyen Chi Mai, Duong Thi Hai Yen, Bui Huu Tai, Ninh Khac Ban, Jong Seong Kang and Phan Van Kiem in Natural Product Communications
Comparison of HPLC Method and Potentiometric Titration Technique for the Content Determination of Metronidazole API.
Creators: name: MATMOUR, Derouicha
name: Hassam, Khalil Fateh Eddine
name: HAMOUM, Nadjib
name: MERAD, Yassine
name: HAMDI ZIANI, Nassima
name: TOUMI, Houari
Publisher: name: RHAZES: Green and Applied Chemistry
Year: 2023
Subjects: Metronidazole Pharmaceutical raw material Content determination Dosage HPLC Potentiometric titration

description: This study describes a comparative evaluation of High-Performance Liquid Chromatography (HPLC) and potentiometric titration methods for the content determination of six Metronidazole API samples gathered from six pharmaceutical companies in Algeria. For the content determination by HPLC, Thermo Scientific Dionex UltiMate 3000 Rapid Separation LC system was used as a liquid chromatography apparatus, and the chromatographic parameters were used: temperature: 25 °C, flow rate: 1 mL/min, injection volume: 10 µL, Column: C18 (5 µm x 4.6 mm x 250 mm), and wavelength λ: 315 nm. For the content determination by potentiometric titration, a METTLER TOLEDO DL50 potentiometer, potassium phthalate acid standard solution 0.1 M, and a titrant solution of perchloric acid 0.1M were employed. All samples had a content meeting the required standard. The tested techniques proved to be effective in determining the amount of Metronidazole in the pharmaceutical raw material. In contrast to the HPLC method, the potentiometric titration did not require the use of a reference substance, but the manipulation was quick and the margin of error was significant
description: RHAZES: Green and Applied Chemistry, Vol. 17 (2023)
Additional file 19 of Evolution and expression analysis of the caffeoyl-CoA 3-O-methyltransferase (CCoAOMT) gene family in jute (Corchorus L.)
Creators: name: Kahie, Mohamed Ali
name: Wang, Yongjun
name: Fang, Pingping
name: Qi, Jianmin
name: Lei, Rongjie
name: Xu, Jiantang
name: Lin, Lihui
name: Zhang, Liwu
name: Zhang, Jisen
name: Tao, Aifen
Publisher: name: figshare
Year: 2024
Subjects: subject: Genetics
subject: FOS: Biological sciences

description: Additional file 19. PCR primer sequences of CCoAOMT genes in jute.
88070: On Rest
Creators: name: Project Team, First World War Poetry Digital Archive
Publisher: name: University of Oxford
Year: 2024
Subjects: classificationCode: 430304
subject: British history
classificationCode: 430308
subject: European history (excl. British, classical Greek and Roman)
classificationCode: 430316
subject: International history

description: From a navy blue notebook used by Gurney at Warrington in July 1918.
sj-pdf-1-cpj-10.1177_00099228221149279 – Supplemental material for Provider Perspectives of Transitions of Care at a Tertiary Care Children’s Hospital With a Hospitalist-Run Discharge Clinic
Creators: name: Nelson, Abigail
name: Stuckey, Heather
name: Snyder, Bethany
name: Van Scoy, Lauren J
name: Daymont, Carrie
name: Irvin, Christine
name: Wasserman, Emily
name: Beck, Michael
Publisher: name: SAGE Journals
Year: 2023
Subjects: subject: 111403 Paediatrics
subject: FOS: Clinical medicine

description: Supplemental material, sj-pdf-1-cpj-10.1177_00099228221149279 for Provider Perspectives of Transitions of Care at a Tertiary Care Children’s Hospital With a Hospitalist-Run Discharge Clinic by Abigail Nelson, Heather Stuckey, Bethany Snyder, Lauren J Van Scoy, Carrie Daymont, Christine Irvin, Emily Wasserman and Michael Beck in Clinical Pediatrics
Computational-Based Study of the Stereoselectivity Applied in 16-Membered Macrolides
Creators: name: Kerassa, Aicha
name: Belaidi, Salah
name: Chtita, Samir
Publisher: name: RHAZES: Green and Applied Chemistry
Year: 2023
Subjects: Macrolide In silico PM3 Boltzmann distribution Stereoselectivity

description: The study of stereoselectivity of 16-membered macrolides was carried out using molecular mechanics calculations and the PM3 semi-empirical QM method. The results show high conformational flexibility of the 16-membered macrolides. In the presence of iron tricarbonyl, the preferred conformations have been lowered to four conformations. We obtained a high diastereoselectivity for type B macrolides. The latter is the effect of the combination of the local control exerted by the methyl radical and the remote stereochemical control of the iron tricarbonyl.
description: RHAZES: Green and Applied Chemistry, Vol. 17 (2023)
Powers of the Cartier operator on Artin-Schreier covers
Creators: name: Groen, Steven R.
Publisher: name: arXiv
Year: 2022
Subjects: subject: Number Theory (math.NT)
subject: FOS: Mathematics
subject: 11G20, 14F06, 14G17, 14H40

description: Curves in positive characteristic have a Cartier operator acting on their space of regular differentials. The $a$-number of a curve is defined to be the dimension of the kernel of the Cartier operator. In \cite{BoCaASc}, Booher and Cais used a sheaf-theoretic approach to give bounds on the $a$-numbers of Artin-Schreier covers. In this paper, that approach is generalized to arbitrary powers of the Cartier operator, yielding bounds for the dimension of the kernel. These bounds give new restrictions on the Ekedahl-Oort type of Artin-Schreier covers.
description: This is the version that has been published in International Journal of Number Theory
Design of Reactor for The Production of Fe3O4 Nanoparticles
Creators: name: Putri Aprilia, Mentari
name: Nandiyanto, Asep Bayu Dani
name: Ragadhita, Risti
Publisher: name: RHAZES: Green and Applied Chemistry
Year: 2023
Subjects: Fe3O4 nanoparticles Liquid phase reactor Mass balance Tank design Stirrer design

description: The purpose of this study was to design a reactor for the formation of Fe3O4 nanoparticle compounds. The method used in this study is based on computational analysis of the results of mathematical calculations with the Microsoft Excel application. The results obtained are that the dimensions of the liquid phase reactor for the reaction process in the production of Fe3O4 nanoparticles can be calculated. The dimensional calculation results obtained for the inner diameter, outer diameter, height, and tank thickness are 1.86, 1.87, 7.24, and 0.001 m respectively. In addition, the agitator dimensions such as agitator diameter and agitator height from the bottom of the tank are 0.93 and 0.62 m respectively. The reactor is equipped with 1 stirrer with a shaft length of 1.04 m. Therefore, this research can be used as a standard in reactor design for the production of Fe3O4 nanoparticles.
description: RHAZES: Green and Applied Chemistry, Vol. 17 (2023)
57720: Perversity
Creators: name: Project Team, First World War Poetry Digital Archive
Publisher: name: University of Oxford
Year: 2024
Subjects: classificationCode: 430304
subject: British history
classificationCode: 430308
subject: European history (excl. British, classical Greek and Roman)
classificationCode: 430316
subject: International history

description: We all love more the Passed and the To Be
 Than actual time, and far things more than near.
 Perverse we all are somehow; calling dear
 Rather the rare than fair. But as for me,
 How singular and sad that I should see
 More loveliness in Grecian marbles clear
 Than modern flesh, to beauty insincere;
 Less glory in a man than any tree.
 I fall in love with children, elfin fair;
 Portraits; dark ladies in dark tales antique;
 Or instantaneous faces passed in streets.
 I know the dim old gods that never were,
 Better than men. One friend I love unique,
 But now, thou canst not dream I love thee, Keats!
Additional file 5 of Evolution and expression analysis of the caffeoyl-CoA 3-O-methyltransferase (CCoAOMT) gene family in jute (Corchorus L.)
Creators: name: Kahie, Mohamed Ali
name: Wang, Yongjun
name: Fang, Pingping
name: Qi, Jianmin
name: Lei, Rongjie
name: Xu, Jiantang
name: Lin, Lihui
name: Zhang, Liwu
name: Zhang, Jisen
name: Tao, Aifen
Publisher: name: figshare
Year: 2024
Subjects: subject: Genetics
subject: FOS: Biological sciences

description: Additional file 5. Divergence between two pairs of tandem duplicated genes (Co.CCoAOMT3a & Co.CCoAOMT3b, Co.CCoAOMT5a & Co.CCoAOMT5b).
55952: Letter: To Merfyn Thomas.
Creators: name: Project Team, First World War Poetry Digital Archive
Publisher: name: University of Oxford
Year: 2024
Subjects: classificationCode: 430304
subject: British history
classificationCode: 430308
subject: European history (excl. British, classical Greek and Roman)
classificationCode: 430316
subject: International history

description: Wishes Merfyn Thomas happy birthday / hopes to be able to be there for upcoming birthdays / a birthday gift of a book about slide rulers / a luncheon / having everything that he needs but some slippers and a pen refill / waiting to know about assignment at Codford / love to the family.
Design of Reactor for The Production of Fe3O4 Nanoparticles
Creators: name: Putri Aprilia, Mentari
Publisher: name: RHAZES: Green and Applied Chemistry
Year: 2023
Subjects: Fe3O4 nanoparticles Liquid phase reactor Mass balance Tank design Stirrer design

description: The purpose of this study was to design a reactor for the formation of Fe3O4 nanoparticle compounds. The method used in this study is based on computational analysis of the results of mathematical calculations with the Microsoft Excel application. The results obtained are that the dimensions of the liquid phase reactor for the reaction process in the production of Fe3O4 nanoparticles can be calculated. The dimensional calculation results obtained for the inner diameter, outer diameter, height, and tank thickness are 1.86, 1.87, 7.24, and 0.001 m respectively. In addition, the agitator dimensions such as agitator diameter and agitator height from the bottom of the tank are 0.93 and 0.62 m respectively. The reactor is equipped with 1 stirrer with a shaft length of 1.04 m. Therefore, this research can be used as a standard in reactor design for the production of Fe3O4 nanoparticles
description: RHAZES: Green and Applied Chemistry, Vol. 16 (2022)
Distilling Multi-Scale Knowledge for Event Temporal Relation Extraction
Creators: name: Yao, Hao-Ren
name: Breitfeller, Luke
name: Naik, Aakanksha
name: Zhou, Chunxiao
name: Rose, Carolyn
Publisher: name: arXiv
Year: 2022
Subjects: subject: Computation and Language (cs.CL)
subject: Artificial Intelligence (cs.AI)
subject: Machine Learning (cs.LG)
subject: FOS: Computer and information sciences

description: Event Temporal Relation Extraction (ETRE) is paramount but challenging. Within a discourse, event pairs are situated at different distances or the so-called proximity bands. The temporal ordering communicated about event pairs where at more remote (i.e., ``long'') or less remote (i.e., ``short'') proximity bands are encoded differently. SOTA models have tended to perform well on events situated at either short or long proximity bands, but not both. Nonetheless, real-world, natural texts contain all types of temporal event-pairs. In this paper, we present MulCo: Distilling Multi-Scale Knowledge via Contrastive Learning, a knowledge co-distillation approach that shares knowledge across multiple event pair proximity bands to improve performance on all types of temporal datasets. Our experimental results show that MulCo successfully integrates linguistic cues pertaining to temporal reasoning across both short and long proximity bands and achieves new state-of-the-art results on several ETRE benchmark datasets.
description: Accepted to CIKM 2024 Full Research Track, camera ready version
Crawler Coordination Software Stack & Demonstrator V2
Creators: name: Dinzinger, Michael
name: Zerhoudi, Saber
name: Hecking, Tobias
name: Heineking, Sebastian
name: Hendriksen, Gijs
name: Potthast, Martin
name: Fathima, Noor Afshan
name: Granitzer, Michael
Publisher: name: Zenodo
Year: 2024
Subjects: Open Web Crawler
Distributed Crawling Tier
Centralized URL Management Tier

description: This document provides a detailed overview of the second deliverable for D1.2 "The OpenWebSearch Crawler and the Crawling Frontier", a deliverable of the OpenWebSearch.eu initiative, which is supported by the European Commission (EC) under the Horizon Europe Framework Programme grant agreement number GA 101070014. It outlines the achievements in developing and launching the Open Web Crawler (OWLer) and its related software components. These are reviewed in the context of their initial proposal stage as a Proof-of-Concept, whose main motivation is to investigate the feasibility of a distributed, heterogeneous and yet scalable crawling system. Our work sheds a light on how a future software system – backed up with more power in engineering and infrastructure – may look like in order to support the creation process of the Open Web Index with the continuous collection of relevant web documents.
description: The deliverable expresses the opinion of the authors and has not yet been approved by the EC.
Shift in house price estimates during COVID-19 reveals effect of crisis on collective speculation
Creators: name: Petersen, Alexander M.
Publisher: name: arXiv
Year: 2022
Subjects: subject: General Finance (q-fin.GN)
subject: Physics and Society (physics.soc-ph)
subject: FOS: Economics and business
subject: FOS: Physical sciences

description: We exploit a city-level panel comprised of individual house price estimates to estimate the impact of COVID-19 on both small and big real-estate markets in California USA. Descriptive analysis of spot house price estimates, including contemporaneous price uncertainty and 30-day price change for individual properties listed on the online real-estate platform Zillow.com, together facilitate quantifying both the excess valuation and valuation confidence attributable to this global socio-economic shock. Our quasi-experimental pre-/post-COVID-19 design spans several years around 2020 and leverages contemporaneous price estimates of rental properties - i.e., real estate entering the habitation market, just not for purchase (off-market) and hence free of speculation - as an appropriate counterfactual to properties listed for sale, which are subject to on-market speculation. Combining unit-level matching and multivariate difference-in-difference regression approaches, we obtain consistent estimates regarding the sign and magnitude of excess price growth observed after the pandemic onset. Specifically, our results indicate that properties listed for sale appreciated an additional 1% per month above what would be expected in the absence of the pandemic. This corresponds to an excess annual price growth of roughly 12.7 percentage points, which accounts for more than half of the actual annual price growth in 2021 observed across the studied regions. Simultaneously, uncertainty in price estimates decreased, signaling the irrational confidence characteristic of prior asset bubbles. We explore how these two trends are related to market size, local market supply and borrowing costs, which altogether lend support for the counterintuitive roles of uncertainty and interruptions in decision-making.
description: Main manuscript: 16 pages (5 figures); Supplementary Information: 11 pages (11 figures, 3 Tables)
Treatment of landﬁll leachate from Mediouna city (Morocco) using a sequence of coagulation floculation and heterogenous photocatalysis by TiO2
Creators: name: Chaouki Et Al, Zineb
Publisher: name: RHAZES: Green and Applied Chemistry
Year: 2022
Subjects: Leachate Coagulation-flocculation Heterogenous photocatalysis Organic matter UV-A (30 Watt)

description: The main objective of this research is to evaluate the treatment of leachate obtained from a municipal solid waste landfill in Mediouna city, by combination of coagulation- flocculation with ferric chloride and advanced oxidation processes (AOP). The coagulation experiments showed that the removal of turbidity, chemical oxygen demand (COD), colour and biological oxygen demand (BOD5) were 90%, 50%, 80% and 99% respectively for an optimum coagulant dose of 12 Fe3+ g. L-1. After the combination of coagulation with the AOP using heterogeneous photocatalysis by TiO2 under irradiation UV-A (30 W), the different factors influencing the performance of the process such as the TiO2 dose and the leachate pH are examined in order to determine the optimal conditions leading to maximum treatment efficiency.
description: RHAZES: Green and Applied Chemistry, Vol. 16 (2022)
Evaluation of antibiotic and antimycotic drugs against micro-organisms (Bacillus Sabtilis, Staphilococcus Aureus, and Candida albican) by Molecular Docking, Reverse Docking, and ADMET studies
Creators: name: Fakkahi Et Al, Allal
Publisher: name: RHAZES: Green and Applied Chemistry
Year: 2022
Subjects: Cannabis Sativa Bacillus Sabtilis Staphilococcus Aureus Candida Albican Reverse docking

description: The present work was based on computational chemistry to evaluate the antibacterial activity of four antibiotic drugs (Gentacimin, Benzyl penicillin, Ampicillin, and Cloxallin) against two gram-positive organisms (Bacillus Sabtilis and Staphilococcus Aureus), and two antimycotic drugs (Clotrimazole and Nystatin) against a fungi (Candida albican), Reverse docking technique was applied on two receptors of Bacillus Sabtilis (3r6u and 30zu), and two receptors of Staphilococcus Aureus (4f6v, and 2a1d). Molecular docking technique was used for Clotrimazole and Nystatin on 7ebf receptor of the fungi Candida Albican. ADMET prediction was applied to study Lipinski parameters and absorption, metabolism, and toxicity properties. The results obtained show a strong antibacterial activity for Gentacimin by contribution to other drugs against Bacillus Sabtilis and Staphilococcus Aureus with a high score value. ADMET studies show good intestinal absorption for all 6 drugs.
description: RHAZES: Green and Applied Chemistry, Vol. 16 (2022)
sj-docx-1-chl-10.1177_17475198231184788 – Supplemental material for Spectroscopic and DFT study of tris(β-diketonato)cobalt(III) complexes
Creators: name: Twigge, Linette
name: Conradie, Jeanet
name: Erasmus, Elizabeth
Publisher: name: SAGE Journals
Year: 2023
Subjects: classificationCode: 91299
subject: Materials Engineering not elsewhere classified

description: Supplemental material, sj-docx-1-chl-10.1177_17475198231184788 for Spectroscopic and DFT study of tris(β-diketonato)cobalt(III) complexes by Linette Twigge, Jeanet Conradie and Elizabeth Erasmus in Journal of Chemical Research
Effect of Magnesium on the physicochemical properties of Barium Titanate
Creators: name: El Ghadraoui Et Al, Ouafae
Publisher: name: RHAZES: Green and Applied Chemistry
Year: 2022
Subjects: Ceramic sol-gel Dielectric properties Doping BMxT

description: In this work the different materials of composition Ba1-xMgxTiO3 (BMxT) (x between 0 and 1) powders were successfully synthesized by the sol-gel method and their structure was characterized by X-ray diffraction. Scanning electron microscopy (SEM) investigation showed an increase in grain size with increasing of Mg content and calcining temperature. Dielectric measurements indicated that when the rate of Mg increases the temperature Tm decreases to the minimum value of 105 ° C around 15% in Magnesium
description: RHAZES: Green and Applied Chemistry, Vol. 16 (2022)
Neural Networks Reduction via Lumping
Creators: name: Ressi, Dalila
name: Romanello, Riccardo
name: Rossi, Sabina
name: Piazza, Carla
Publisher: name: arXiv
Year: 2022
Subjects: subject: Machine Learning (cs.LG)
subject: FOS: Computer and information sciences

description: The increasing size of recently proposed Neural Networks makes it hard to implement them on embedded devices, where memory, battery and computational power are a non-trivial bottleneck. For this reason during the last years network compression literature has been thriving and a large number of solutions has been been published to reduce both the number of operations and the parameters involved with the models. Unfortunately, most of these reducing techniques are actually heuristic methods and usually require at least one re-training step to recover the accuracy. The need of procedures for model reduction is well-known also in the fields of Verification and Performances Evaluation, where large efforts have been devoted to the definition of quotients that preserve the observable underlying behaviour. In this paper we try to bridge the gap between the most popular and very effective network reduction strategies and formal notions, such as lumpability, introduced for verification and evaluation of Markov Chains. Elaborating on lumpability we propose a pruning approach that reduces the number of neurons in a network without using any data or fine-tuning, while completely preserving the exact behaviour. Relaxing the constraints on the exact definition of the quotienting method we can give a formal explanation of some of the most common reduction techniques.
sj-docx-1-asp-10.1177_00037028231187963 - Supplemental material for Exploring the Clinical Utility of Raman Spectroscopy for Point-of-Care Cardiovascular Disease Biomarker Detection
Creators: name: Soliman, Cyril
name: Faircloth, Jonathan
name: Tu, Dandan
name: Mabbott, Samuel
name: Maitland, Kristen
name: Coté, Gerard
Publisher: name: SAGE Journals
Year: 2023
Subjects: classificationCode: 99999
subject: Engineering not elsewhere classified

description: Supplemental material, sj-docx-1-asp-10.1177_00037028231187963 for Exploring the Clinical Utility of Raman Spectroscopy for Point-of-Care Cardiovascular Disease Biomarker Detection by Cyril Soliman, Jonathan Faircloth, Dandan Tu, Samuel Mabbott, Kristen Maitland, and Gerard Coté in Applied Spectroscopy
Curcumin and derivatives against human colon cancer (HCT-116). Computationnel
Creators: name: Zrinej Et Al., Jamal
Publisher: name: RHAZES: Green and Applied Chemistry
Year: 2022
Subjects: QSAR, Curcumin, MLR, MNLR, ANN

description: In order to look for new cancer drugs, the Quantitative Structure-Activity Relationship (QSAR) is a tool used to build models capable of helping us to propose and accurately predict the activity of new candidates. In this context, a series of curcumin analogues have been studied against human colon cancer HCT-116. For QSAR models, we used the DFT method with the functional B3LYP and the 6-31 G(d) basis to calculate the quantum chemical descriptors. To calculate the constitutional, physico-chemical and topological descriptors, the molecular mechanics method (MM2) was used. To establish reliable models, multiple linear regression (MLR), multiple non-linear regression (MNLR) and neural network (ANN) have been used. The values of the determination coefficients show the predictive quality of the proposed models, internal validation, external validation, randomization test and applicability domain confirm robustness and predictive power of established models for new compound proposals
description: RHAZES: Green and Applied Chemistry, Vol. 16 (2022)
Molecular docking and ADMET investigation of a novel series of Pyridinylimidazole derivatives as potential p38α MAP kinase inhibitors
Creators: name: El Aissouq Et Al., Abdellah
Publisher: name: RHAZES: Green and Applied Chemistry
Year: 2022
Subjects: p38α MAP kinase Alzheimer's disease Molecular docking ADMET prediction

description: The p38α MAP kinase is a potential therapeutic target for neurodegenerative disorders like Alzheimer's disease. In this study, a dataset of Pyridinylimidazole derivatives was tested against the p38 MAP kinase enzyme using molecular docking and ADMET prediction studies. The objective is to select the most appropriate inhibitors for the p38 MAP kinase enzyme. The findings of molecular docking reveal that the majority of Pyridinylimidazole derivatives exhibit a high affinity for the p38 MAP kinase binding pocket, in comparison to the enzyme's recently approved inhibitor (Neflamapimod). The top-ranked compounds by docking analysis were then evaluated using ADMET prediction. The results show that the Pyridinylimidazole derivatives have acceptable pharmacokinetic properties.
description: RHAZES: Green and Applied Chemistry, Vol. 16 (2022)
Growing Schrödinger's cat states by local unitary time evolution of product states
Creators: name: Bocini, Saverio
name: Fagotti, Maurizio
Publisher: name: arXiv
Year: 2022
Subjects: subject: Quantum Physics (quant-ph)
subject: Statistical Mechanics (cond-mat.stat-mech)
subject: Strongly Correlated Electrons (cond-mat.str-el)
subject: FOS: Physical sciences

description: We envisage many-body systems that can be described by quantum spin-chain Hamiltonians with a trivial separable eigenstate. For generic Hamiltonians, such a state represents a quantum scar. We show that, typically, a macroscopically-entangled state naturally grows after a single projective measurement of just one spin in the trivial eigenstate; moreover, we identify a condition under which what is growing is a "Schrödinger's cat state". Our analysis does not reveal any particular requirement for the entangled state to develop, provided that the trivial eigenstate does not minimise/maximise a local conservation law. We study two examples explicitly: systems described by generic Hamiltonians and a model that exhibits a $U(1)$ hidden symmetry. The latter can be reinterpreted as a 2-leg ladder in which the interactions along the legs are controlled by the local state on the other leg through transistor-like building blocks.
description: 7+5 pages, 5+2 figures; typos corrected
58289: Song Of Songs
Creators: name: Project Team, First World War Poetry Digital Archive
Publisher: name: University of Oxford
Year: 2024
Subjects: classificationCode: 430304
subject: British history
classificationCode: 430308
subject: European history (excl. British, classical Greek and Roman)
classificationCode: 430316
subject: International history

description: Sing me at dawn but only with your laugh:
 Like sprightly Spring that laugheth into leaf;
 Like Love, that cannot flute for smiling at Life.
 Sing to me only with your speech all day,
 As voluble leaflets do. Let viols die.
 The least word of your lips is melody.
 Sing me at dusk, but only with your sigh;
 Like lifting seas it solaceth: breathe so,
 All voicelessly, the sense that no songs say.
 Sing me at midnight with your murmurous heart;
 And let its moaning like a chord be heard
 Surging through you and sobbing unsubdued.
DFT, ANN and QSAR studies of quinoline, isoquinoline and quinazoline derivatives against Plasmodium falciparum
Creators: name: EL Rhabouri Et Al, Said
Publisher: name: RHAZES: Green and Applied Chemistry
Year: 2022
Subjects: QSAR DFT ANN Plasmodium falciparum Chloroquine-sensitive

description: In this work, a quantitative structure-activity relationship (QSAR) study was established for 54 derivatives of quinoline, isoquinoline, and quinazoline as novel treatment agents of Plasmodium falciparum Mefloquine (MQ)-resistant and Chloroquine (CQ)-sensitive strain parasite (3D7). Density Functional Theory (DFT) method with the functional B3LYP and 6-311G level set has been used to calculate the quantum molecular descriptors. While the molecular mechanic method (MM2) was carried out to calculate the physicochemical, constitutional, topological and thermodynamic descriptors. Multiple linear regression (MLR), multiple nonlinear regression (MNLR) and artificial neural networks (ANN) methods were explored to build QSAR models. These built models were examined using four validation methods, i.e. leave-one-out (LOO) cross validation, Y-randomization, external validation and applicability domain. The values obtained for the determination coefficient of 0.659, 0.714, and 0.763 by MLR, MNLR and ANN, respectively, show a good predictive quality of the established models. On the basis of a reliable QSAR model, it is possible to design novel compounds with potent anti-Plasmodium falciparum activities.
description: RHAZES: Green and Applied Chemistry, Vol. 16 (2022)
Sim2Real Grasp Pose Estimation for Adaptive Robotic Applications
Creators: name: Horváth, Dániel
name: Bocsi, Kristóf
name: Erdős, Gábor
name: Istenes, Zoltán
Publisher: name: arXiv
Year: 2022
Subjects: subject: Robotics (cs.RO)
subject: FOS: Computer and information sciences

description: Adaptive robotics plays an essential role in achieving truly co-creative cyber physical systems. In robotic manipulation tasks, one of the biggest challenges is to estimate the pose of given workpieces. Even though the recent deep-learning-based models show promising results, they require an immense dataset for training. In this paper, two vision-based, multi-object grasp pose estimation models (MOGPE), the MOGPE Real-Time and the MOGPE High-Precision are proposed. Furthermore, a sim2real method based on domain randomization to diminish the reality gap and overcome the data shortage. Our methods yielded an 80% and a 96.67% success rate in a real-world robotic pick-and-place experiment, with the MOGPE Real-Time and the MOGPE High-Precision model respectively. Our framework provides an industrial tool for fast data generation and model training and requires minimal domain-specific data.
description: Accpeted for publication in the proceedings of the 22nd IFAC World Congress
55923: Letter: To Helen Thomas.
Creators: name: Project Team, First World War Poetry Digital Archive
Publisher: name: University of Oxford
Year: 2024
Subjects: classificationCode: 430304
subject: British history
classificationCode: 430308
subject: European history (excl. British, classical Greek and Roman)
classificationCode: 430316
subject: International history

description: Describes receiving letters from Helen and Bronwen Thomas / waiting to embark / meeting with a new C/O / receiving a compass in the mail from friends / verses sent on / request to preserve letters in a drawer. | File description(s):Envelope containing letter.
QSAR modeling, pharmacokinetics and molecular docking investigations of novel Neocryptolepine derivatives as Hits against HepG2 Cells
Creators: name: Daoui Et Al, Oussama
Publisher: name: RHAZES: Green and Applied Chemistry
Year: 2022
Subjects: QSAR DNA topoisomerase II HepG2 Neocryptolepines Quinoline

description: In this work, quantitative relationship between the biological inhibitory activity towards the pathway of human hepatocellular carcinoma (HepG2) cell line versus the structural 2D properties of neocryptolepines derivatives bearing a quinoline radical was investigated. QSAR models developed via MLR, MNLR, PLS and ANN techniques indicated that the structural properties molar refractivity (MR), molar volume (MV), density (d), lipophilicity (LogP), hydrogen bond Acceptors (HBA) and ovality of neocryptolepines have a strong effect on the bioactivity of these molecules against HepG2. The predictions of developed models confirmed that the structure of compound A9 is likely to be more bioactive against HepG2. Assumptions regarding the qualification of A9 as a drug were justified based on drug-like properties, pharmacokinetics, and toxicity risk scoring. The results of this evaluation indicated that A9 (11-isopentyl-3-methoxy-5-methyl-5H-indolo[2,3-b] quinoline) has excellent properties for use as oral drug for human use. The proposed hypotheses were confirmed by molecular docking simulation between DNA topoisomerase II receptor and compound A9. Molecular docking allowed us to predict the most important active sites in the DNA receptor pocket potentially interacting with the template molecule A9 and to compare them with those of Doxorubicin used as reference. As a result, all findings indicate that the structure of A9 molecule bearing quinoline moiety can be adapted to become a promising inhibitor of HepG2 by targeting the DNA topoisomerase II enzyme.
description: RHAZES: Green and Applied Chemistry, Vol. 16 (2022)
55942: Letter: To Edward Thomas.
Creators: name: Project Team, First World War Poetry Digital Archive
Publisher: name: University of Oxford
Year: 2024
Subjects: classificationCode: 430304
subject: British history
classificationCode: 430308
subject: European history (excl. British, classical Greek and Roman)
classificationCode: 430316
subject: International history

description: Describes activities in the garden / happy to be going back to school. Includes a drawing of a ship labeled 'White Star Line'.
55948: Letter: To Edward Thomas.
Creators: name: Project Team, First World War Poetry Digital Archive
Publisher: name: University of Oxford
Year: 2024
Subjects: classificationCode: 430304
subject: British history
classificationCode: 430308
subject: European history (excl. British, classical Greek and Roman)
classificationCode: 430316
subject: International history

description: Describes bicycle trips made by the family.
An Efficient Approach with Dynamic Multi-Swarm of UAVs for Forest Firefighting
Creators: name: John, Josy
name: Harikumar, K.
name: Senthilnath, J.
name: Sundaram, Suresh
Publisher: name: arXiv
Year: 2022
Subjects: subject: Multiagent Systems (cs.MA)
subject: Robotics (cs.RO)
subject: Systems and Control (eess.SY)
subject: FOS: Computer and information sciences
subject: FOS: Electrical engineering, electronic engineering, information engineering

description: In this paper, the Multi-Swarm Cooperative Information-driven search and Divide and Conquer mitigation control (MSCIDC) approach is proposed for faster detection and mitigation of forest fire by reducing the loss of biodiversity, nutrients, soil moisture, and other intangible benefits. A swarm is a cooperative group of Unmanned Aerial Vehicles (UAVs) that fly together to search and quench the fire effectively. The multi-swarm cooperative information-driven search uses a multi-level search comprising cooperative information-driven exploration and exploitation for quick/accurate detection of fire location. The search level is selected based on the thermal sensor information about the potential fire area. The dynamicity of swarms, aided by global regulative repulsion and merging between swarms, reduces the detection and mitigation time compared to the existing methods. The local attraction among the members of the swarm helps the non-detector members to reach the fire location faster, and divide-and-conquer mitigation control ensures a non-overlapping fire sector allocation for all members quenching the fire. The performance of MSCIDC has been compared with different multi-UAV methods using a simulated environment of pine forest. The performance clearly shows that MSCIDC mitigates fire much faster than the multi-UAV methods. The Monte-Carlo simulation results indicate that the proposed method reduces the average forest area burnt by $65\%$ and mission time by $60\%$ compared to the best result case of the multi-UAV approaches, guaranteeing a faster and successful mission.
D5.3 Steering Committee & External Scientific Advisory Board Mid-term Report
Creators: name: Stewart, Benjamin
Publisher: name: Zenodo
Year: 2023
Subjects: project deliverable
mid-term report
quality assurance

description: Deliverable 5.3 Steering Committee & External Scientific Advisory Board Mid-term Report serves the purpose of a quality assurance and evaluation mechanism for the action Promoting Research on Digitalisation in Emerging Powers and Europe Towards Sustainable Development (PRODIGEES). This report covers the first reporting period of the project, January 2020 to June 2023.
description: Horizon 2020 MSCA-RISE, Grant Agreement #873119
Protecting Expressive Circuits with a Quantum Error Detection Code
Creators: name: Self, Chris N.
name: Benedetti, Marcello
name: Amaro, David
Publisher: name: arXiv
Year: 2022
Subjects: subject: Quantum Physics (quant-ph)
subject: FOS: Physical sciences

description: A successful quantum error correction protocol would allow quantum computers to run algorithms without suffering from the effects of noise. However, fully fault-tolerant quantum error correction is too resource intensive for existing quantum computers. In this context we develop a quantum error detection code for implementations on existing trapped-ion computers. By encoding $k$ logical qubits into $k+2$ physical qubits, this code presents fault-tolerant state initialisation and syndrome measurement circuits that can detect any single-qubit error. It provides a universal set of local and global logical rotations that have physical support on only two qubits. A high-fidelity -- though non fault-tolerant -- compilation of this universal gate set is possible thanks to the two-qubit physical rotations present in trapped-ion computers with all-to-all connectivity. Given the particular structure of the logical operators, we nickname it the Iceberg code. We demonstrate the protection of circuits of 8 logical qubits with up to 256 layers, saturate the logical quantum volume of $2^8$, and show the positive effect of increasing the frequency of syndrome measurements within the circuit. These results illustrate the practical usefulness of the Iceberg code to protect expressive circuits on existing trapped-ion quantum computers.
description: 16 pages, 9 figures. Published version
A Survey on Reinforcement Learning in Aviation Applications
Creators: name: Razzaghi, Pouria
name: Tabrizian, Amin
name: Guo, Wei
name: Chen, Shulu
name: Taye, Abenezer
name: Thompson, Ellis
name: Bregeon, Alexis
name: Baheri, Ali
name: Wei, Peng
Publisher: name: arXiv
Year: 2022
Subjects: subject: Systems and Control (eess.SY)
subject: Machine Learning (cs.LG)
subject: FOS: Electrical engineering, electronic engineering, information engineering
subject: FOS: Computer and information sciences

description: Compared with model-based control and optimization methods, reinforcement learning (RL) provides a data-driven, learning-based framework to formulate and solve sequential decision-making problems. The RL framework has become promising due to largely improved data availability and computing power in the aviation industry. Many aviation-based applications can be formulated or treated as sequential decision-making problems. Some of them are offline planning problems, while others need to be solved online and are safety-critical. In this survey paper, we first describe standard RL formulations and solutions. Then we survey the landscape of existing RL-based applications in aviation. Finally, we summarize the paper, identify the technical gaps, and suggest future directions of RL research in aviation.
4-phenoxypyridine derivatives containing imidazole -4- carboxamide and 1,2,4- triazole -3- carboxamide moieties as powerful antitumor agents. QSAR Studies
Creators: name: BELGHALIA Et Al, Etibaria
Publisher: name: RHAZES: Green and Applied Chemistry
Year: 2022
Subjects: QSAR PCA MLR Phenoxypyridine antitumor

description: Cancer is the result of the uncontrolled proliferation of tumor cells. Due to their inhibitory effect on cancer cells, compounds of the 4- phenoxypyridine derivatives have been the subject of a 2D-QSAR study that executes a relationship between the antitumor activities and various descriptors. The main methods of component analysis PCA and multiple lineair regression MLR were used to provide predictive capability models. The best model was evaluated by determining the determination coefficient R2= 0,77, cross-validation coefficient Q2= 0.62 , and the external validation = 0,90. The applicability domain of this model was performed by using the "wiliams" plot to determine the compounds belonging to this field.
description: RHAZES: Green and Applied Chemistry, Vol. 16 (2022)
Simulating Superconducting Properties of Overdoped Cuprates: the Role of Inhomogeneity
Creators: name: Pal, Mainak
name: Kreisel, Andreas
name: Atkinson, W. A.
name: Hirschfeld, P. J.
Publisher: name: arXiv
Year: 2022
Subjects: subject: Superconductivity (cond-mat.supr-con)
subject: FOS: Physical sciences

description: Theoretical studies of disordered $d$-wave superconductors have focused, with a few exceptions, on optimally doped models with strong scatterers. Addressing recent controversies about the nature of the overdoped cuprates, however, requires studies of the weaker scattering associated with dopant atoms. Here we study simple models of such systems in the self-consistent Bogoliubov-de Gennes (BdG) framework, and compare to disorder-averaged results using the self-consistent-T-matrix-approximation (SCTMA). Despite surprisingly linear in energy behavior of the low-energy density of states even for quite disordered systems, the superfluid density in such cases retains a quadratic low-temperature variation of the penetration depth, unlike other BdG results reported recently. We trace the discrepancy to smaller effective system size employed in that work. Overall, the SCTMA performs remarkably well, with the exception of highly disordered systems with strongly suppressed superfluid density. We explore this interesting region where gap inhomogeneity dominates measured superconducting properties, and compare with overdoped cuprates.
description: 12 pages, 9 figures
Effect of the initial pH adjustment step on COD and UV-Visible spectra of raw young and stabilized leachates
Creators: name: El Mrabet Et Al, Imane
Publisher: name: RHAZES: Green and Applied Chemistry
Year: 2022
Subjects: Young leachate Stabilized leachate pH adjustment COD UV-visible spectra

description: This work aims to assess the effect of adjusting the initial pH of raw young leachate (YL) and raw stabilized leachate (SL) sampled from the controlled landfill leachate of Fez city. The results of the pH effect (acidic and basic range) were expressed in terms of the variation of chemical oxygen demand (COD) removal and UV-visible spectra. Raw samples are characterized by high initial COD 104000 mg/L and 6000 mg/L) and initial pH 6.62 and 8.21 for YL and SL, respectively. For both samples, the highest COD removal was noticed at initial pHi=12 (26% for YL and 28% for SL). Similarly, the most significant reduction of the absorbance values was observed for both samples at pHi=12. These results would be a valuable contribution to better explain the phenomenon that may influence the depollution of landfill leachate, especially since pH adjustment is an almost unavoidable step in biological and physico-chemical treatment processes.
description: RHAZES: Green and Applied Chemistry, Vol. 16 (2022)
Topological superconductivity driven by correlations and linear defects in multiband superconductors
Creators: name: Pal, Mainak
name: Kreisel, Andreas
name: Hirschfeld, P. J.
Publisher: name: arXiv
Year: 2022
Subjects: subject: Superconductivity (cond-mat.supr-con)
subject: Strongly Correlated Electrons (cond-mat.str-el)
subject: FOS: Physical sciences

description: There have been several proposals for platforms sustaining topological superconductivity in high temperature superconductors, in order to make use of the larger superconducting gap and the expected robustness of Majorana zero modes towards perturbations. In particular, the iron-based materials offer relatively large $T_c$ and nodeless energy gaps. In addition, atomically flat surfaces enable the engineering of defect structures and the subsequent measurement of spectroscopic properties to reveal topological aspects. From a theory perspective, a materials-specific description is challenging due to the correlated nature of the materials and complications arising from the multiband nature of the electronic structure. Here we include both aspects in realistic interacting models, and find that the correlations themselves can lead to local magnetic order close to linear potential scattering defects at the surface of the superconductor. Using a self-consistent Bogoliubov-de Gennes framework in a real-space setup using a prototype electronic structure, we allow for arbitrary magnetic orders and show how a topological superconducting state emerges. The calculation of the topological invariant and the topological gap allows us to map out the phase diagram for the case of a linear chain of potential scatterers. While intrinsic spin-orbit coupling is not needed to enter the topological state in presence of spin-spiral states, it enlarges the topological phase. We discuss the interplay of a triplet component of the superconducting order parameter and the spin spiral leading effectively to extended spin orbit coupling terms, and connect our results to experimental efforts on the Fe(Se,Te) system.
description: 13 pages, 9 figures
sj-docx-1-chl-10.1177_17475198221089833 – Supplemental material for A visible-light-responsive DiSCn(3)-type fluorescent probe for the rapid, sensitive, and specific detection of tin(II) ions in aqueous solution
Creators: name: Li, Ruiji
name: Wang, Dong
name: Li, Xiaoyun
name: Zhang, Zehui
name: Li, Wei
Publisher: name: SAGE Journals
Year: 2022
Subjects: Materials Engineering not elsewhere classified

description: Supplemental material, sj-docx-1-chl-10.1177_17475198221089833 for A visible-light-responsive DiSCn(3)-type fluorescent probe for the rapid, sensitive, and specific detection of tin(II) ions in aqueous solution by Ruiji Li, Dong Wang, Xiaoyun Li, Zehui Zhang and Wei Li in Journal of Chemical Research