jimnoneill/paper-to-field-training huggingface dataset:
Deciphering methylation effects on S2(ππ∗) internal conversion in the simplest linear α,β-unsaturated carbonyl

Here you will find the dataset related to the article entitled: Deciphering methylation effects on S2(ππ∗) internal conversion in the simplest linear α,β-unsaturated carbonyl. ------------------------------------------------------------------------------ <strong>critical_points_geometries.zip</strong> This repository contains the XYZ files of the critical points computed at the hh-TDA-ωPBEh/6-31G(d,p) (hh-TDA) and SA5-XMS(Im=0.3)-CASPT2(10,9)/cc-pVDZ (XMSPT2) levels of theory. Also, exmaple input files for MECI and geometry optimizations for TeraChem (hh-TDA level) and BAGEL (XMS-CASPT2). Notation: AC - Acrolein CR - Crotanaldehyde MVK - Methylvinylketone MA - Methacrolein S0min - Minimum of S0 electronic state S1min - Minimum of S1 electronic state S2min - Minimum of S2 electronic state S1S0_MECI - Minimum energy conical intersection at S1 and S0 electronic states intersection S2S1_MECI - Minimum energy conical intersection at S2 and S1 electronic states intersection NTpyr, CCpyr, N.... relates to the label of different MECI structures. Information regarding this nomenclature can be found in the Supporting Information of the paper. Computational details and extra information regarding these structures can be found in the main text and supporting information of the article. ------------------------------------------------------------------------------------------------------------------------------------------ <strong>AIMS_ICs.zip</strong> This repository contains all the initial conditions (ICs) sampled to perform the ab-initio multiple spawning dynamics simulations for acrolein (AC), crotanaldehyde (CR), methylvinylketone (MVK), and methacrolein (MA). For AC, CR, MVK and MA, 50 ICs were randomly sampled from a narrow window of 0.05 eV around 6.20 eV (from the calculated absorption spectra) For CR, 10 additional ICs were also sampled in addition to the 50, to ensure that the observed stalling in population decay around 600-900fs in not due to undersampling. All IC files are named as ICXXXX.dat where XXXX = randomly selected IC number Each IC file contains the cartesian coordinates in Bohr and the corresponding nuclear velocities in Bohr/atomic unit.

Topic: Inorganic Fluorides and Related Compounds
Subfield: Inorganic Chemistry
Field: Chemistry
Domain: Physical Sciences
Axis Screws: Surgical Results and Complications of a Large Case Series

Introduction: Spinal diseases such as trauma, congenital malformations, tumors and inflammatory disorders may lead to cervical instability involving the axis, requiring surgical fixation. Axis instrumentation using screws is a challenge but safe and efficient technique to stabilize this segment.

Topic: Spinal Fractures and Fixation Techniques
Subfield: Surgery
Field: Medicine
Domain: Health Sciences
Efficacy Of Some Indigenous Medicinal Plants To Control Antinematicidal Resistant Haemonchus Contortus In Sheep

Antinematicidal resistance has been arising among the gastrointestinal nematodes, primarily Haemonchus (H.) contortus in small ruminants to the commercialized broadspectrum synthetic chemotherapeutics in Pakistan and other countries of the world. Therefore, the current study, which was carried out on the Karakul breed of sheep in Angora Goat Farm - Rakh Khairewala, Layyah District (Pakistan) , began with the intention of finding out the rampancy of resistance among H.contortus populations in addition to assessing some native medicinal plant extracts for their potency to control the resistant parasite.The experimental animals were allocated to 16 groups (n=15) followed by the demonstration of haemonchosis percentage (˃90%) among other nematodiasis. Three groups were allotted for detection of resistance towards oxfendazole (OXF), levamisole (LEV) HCL and ivermectin (IVM) plus one group for control.The faecal egg count reduction test (FECRT) revealed prevalence of resistance to the above drugs with varying levels.Pursuant to the RESO Computer Programme, the calculated FECR% was -56, 75 and78, whilst the lower confidence interval was -311, 38 and 42 for OXF, LEV and IVM, respectively.The LC50 value for oxfendazole, estimated via probit analysis, was 1.86 μg ml־ ¹ after performing egg hatch assay (EHA).For studies on phytotherapeutics, 12 groups (n=15) were allotted. However, the same control group was used because, statistically, all the groups are located within the same population.The calculated FECR% for effective crude aqueous-methanol extracts of the tested plants was 94.59, 88.6, 87.5, 85.81 and 85.14 for combined Nicotiana (N.) tabacum leaves and Azadirachta (A.) indica seed kernels, high dose of N.tabacum, low dose of N.tabacum, high dose of combined N. tabacum and Vernonia (V.) anthelmintica seeds, and A.indica, respectively. LC50 values, determined through probit analysis after conducting EHA, were 0.523, 0.566, 1.169, 1.217, 3.138, and 5.95 μg ml־ ¹ for combined N. tabacum and A. indica, N.tabacum, A.indica, combined N.tabacum and V.anthelmintica, combined V. anthelmintica and A. indica, and V. anthelmintica respectively. The adult motility test revealed high adulticidal potency of solitary N. tabacum and combined N.tabacum and A.indica which killed 100% of worms after six hours of exposure at the concentration of 25 mg ml־ ¹, whilst the others were less effective. No synergy, additive effect and antagonism were observed.

Topic: Helminth infection and control
Subfield: Small Animals
Field: Veterinary
Domain: Health Sciences
Acoustic emission/flaw relationship for in-service monitoring of nuclear pressure vessels. Quarterly report, October 1983-March 1984. Volumes 1 and 2

This report describes technical progress on a program to apply acoustic emission for continuous integrity surveillance of nuclear reactor pressure boundaries. The period is October 1983 to March 1984. Test data from the completed intermediate scale vessel (ZB-1) test is being analyzed to isolate AE from crack growth for the purpose of refining AE signal identification and AE interpretation methods. Fatigue crack growth in the ZB-1 vessel is being characterized by destructive examination. Acoustic data obtained from the No. 2 inlet nozzle during hot functional testing at Watts Bar Unit 1 reactor showed a source concentration. A cooperative effort between TVA and PNL is planned to evaluate the significance of the data. Identification of crack growth AE by pattern recognition is showing much improved results. Fatigue testing of A106B ferritic pipe material is showing mixed AE results related to previous relationships developed for A533B steel. Development of an ASTM Standard Practice for continuous AE monitoring of pressure boundaries has been initiated. A NUREG document on results from AE monitoring at Watts Bar, Unit 1 reactor during hot functional testing has been completed.

Topic: Non-Destructive Testing Techniques
Subfield: Mechanical Engineering
Field: Engineering
Domain: Physical Sciences
Local application of extracellular matrix proteins fails to reduce the number of axonal branches after varying reconstructive surgery on rat facial nerve

Purpose: A major reason for the poor functional recovery after peripheral nerve injury is the outgrowth of supernumerary axonal branches at the lesion site. Projecting within several nerve fascicles, the branches of one axon often re-innervate synchronously muscles with antagonis-tic functions and impair any coordinated activity. We hypothetized that accelerated axonal elongation through extracellular matrix proteins fos-tering neurite outgrowth might reduce axonal branching and improve recovery of function. Methods: In a control group of rats, ramus zygomaticus, ramus buccalis, and ramus marginalis mandibulae of the facial nerve were transected and the stumps labeled with DiI, Fluoro-Gold (FG), and Fast Blue (FB). Results: Neuron counts showed that the zygomatic ramus contained axons of 204 ± 88 DiI-labeled motoneurons in the dorsal facial subnu-cleus. No perikarya were labeled by 2 or 3 tracers. After transection and suture of the facial nerve trunk, the zygomatic ramus contained axons of 328 ± 50 motoneurons dispersed throughout the whole facial nucleus. The occurrence of double-labeled (DiI+FG and DiI+FB) motoneu-rons showed that about 30 % of all axons in the zygomatic ramus had a twin branch projecting within the buccal and/or mandibular ramus. Conclusions: Entubulation of transected facial nerve in a silicone tube containing phosphate buffered saline, collagen type I, laminin, fibronectin, or tenascin did not reduce the portion of double-labeled motoneurons. We conclude that (i) axonal branching follows a rather con-stant pattern regardless of changes in the local microenvironment; (ii) despite their known effect to support neurite outgrowth, all tested extra-cellular matrix proteins do not suppress axonal branching in the rat facial nerve model.

Topic: Nerve injury and regeneration
Subfield: Cellular and Molecular Neuroscience
Field: Neuroscience
Domain: Life Sciences
DNA sequence of the gp63 fragment encoding the functional domain of leishmanolysin in natural isolates of Leishmania braziliensis from Corte de Pedra, Northeast Brazil: allele 25.

DNA sequence of the gp63 fragment encoding the functional domain of leishmanolysin in natural isolates of Leishmania braziliensis from Corte de Pedra, Northeast Brazil: allele 25. The stretch of gp 63 previously described as encoding the functional domain of the molecule was amplified by PCR, cloned into pcr 2.1 vector and bidirectionally sequenced. Sequences from a panel of 41 parasite isolates were aligned and 45 alleles of the fragment could be identified based on indel and SNPs presented among cloned domains. Haplotypes of polymorphisms (indel and SNPs) that could be detected in at least two clones of the gp63 domain in a single isolate, and in at least two parasite isolates in the collection were considered alleles. Corte de Pedra is a region highly endemic for American tegumentary leishmaniasis (ATL) due to L. braziliensis. Several forms of ATL occur and close to 1,500 new cases are diagnosed in the region each year.

Topic: Research on Leishmaniasis Studies
Subfield: Public Health, Environmental and Occupational Health
Field: Medicine
Domain: Health Sciences
Synthesis of Symmetrical TEM-Mode Directional Couplers

Exact synthesis procedures are derived for symmetrical three-section and five-section TEM-mode directional couplers. These synthesis procedures are based on the equivalence between the theory of directional couplers and stepped quarter-wavelength filters as previously described by Levy and Young. Explicit formulas for the parameters of three-section couplers are presented. A realizable insertion-loss function is derived for the five-section coupler resulting in an equal-ripple response. Although this function has an equal-ripple characteristic, it is not expressible in terms of Chebyshev polynomials. Results obtained for the five-section coupler show considerable improvement in bandwidth over a three-section coupler. For example, a five-section coupler of -3 /spl plus mn/ 0.5 dB has a bandwidth of 9.6:1 as compared with 5.8:1 for a three-section coupler of -3 /spl plus mn/0.5 dB. A five-section coupler of -10 /spl plus mn/ 0.5 dB was designed on this theoretical basis for the 555-4000 Mc band, and the measured shows good agreement with the theoretical coupling sponse, yielding a minimum directivity of 18.0 dB at 3.7 Gc.

Topic: Photonic and Optical Devices
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Obedska bara and its effect on water regime in "Kupinske Grede"

This paper deals with the effect of water regime of the protected area Obedska Bara on water regime of the forest ecosystem surrounded on three sides by pool-marsh ecosystem and on the fourth side by the river Sava. The research started in 2000 and is still underway, but we present only the period 2001-2005. The study results elucidate the very complex relationships of the water regimes of Obedska Bara and the river Sava, as well as their effect on the survival and development of the forest ecosystem of MU "Kupinske Grede", also the protected area under special form of protection.

Topic: Plant Ecology and Soil Science
Subfield: Ecology
Field: Environmental Science
Domain: Physical Sciences
The concept of Dào as the basic axiom of Zhōuyì and Tàijà, Liăng-yì, Sixiàng and Bāguà

『주역』을 연구하는 근본적인 목적은 그 내용체계를 온전히 이해하기 위한 것이라 할 수 있다. 그리고 이를 온전히 이해한다는 것은 일관된 논리체계로 통섭할 수 있어야 한다는 것이다. 그러기 위해서는 그 내용체계를 기본공리(axiomxiom)에서부터 연역하여 모순 없는 논리구조로 재구성할 수 있어야 한다. 『주역』의 기본공리라 할 수 있는 것은 ‘도(道)’의 개념이다. 왜냐하면 『주역』은 변화를 말하는 저서인데, 이는 “한번 음하고 한번 양한다(一陰一陽).”로 표현되는 것으로 그러한 변화의 이치를 가장 함축성 있게 드러내 주고 있기 때문이다. 따라서 이 논문은 이러한 연구과정에 있어서의 첫 작업으로, ‘도’의 개념을 구체화시키고, 이로부터 연역하여 태극(太極)·양의(兩義)·사상(四象)·팔괘(八卦)의 개념을 명확히 하고자 하였다. 즉 이 논문에서는 먼저 ‘도’를 ‘도’ 자체와 존재로서의 ‘도’로 구별하여 설명한다. ‘도’ 자체는 ‘음양(陰陽)’이 상호 지속적으로 변화하는 것이며, 존재로서의 ‘도’는 자신과 대대하는 존재인 ‘기(器)’와 더불어 ‘음양’의 두 쌍이 된다. ‘기’는 ‘음양’의 개념에 함축된다. ‘음양’은 대대관계에 있으면서 실재하는 대상들이며, 이 두 쌍의 형태와 이 두 쌍이 상호 변화하는 형태는 각각 네 가지 유형으로 분류될 수 있다. 그리고 이 논문에서는 태극·양의·사상·팔괘의 개념을 ‘도’ 자체와의 관계적으로 풀이하고 있으며, 그 결과 이 개념들이 모두 존재를 말하고 있다는 관점에서 상호 동치관계로 규정될 수 있음을 밝힌다. 즉 태극은 ‘음양’의 합이며, 양의는 곧 ‘음양’이며, 사상은 ‘음양’을 네 가지 형상으로 구분한 것이며, 팔괘는 사상을 여덟 가지 괘의 형상으로 구분한 것이다.

Topic: Consumer Perception and Purchasing Behavior
Subfield: Marketing
Field: Business, Management and Accounting
Domain: Social Sciences
Seasonal variations of precipitation δ<sup>18</sup>O in eastern Asia

Climate change often occurs through changes in seasonal influences, but paleoclimate records rarely have intra‐annual resolution. The precipitation δ 18 O, either directly measured or indirectly inferred from other datable materials, is one of the most widely used proxies for paleoclimate studies. It is important, therefore, that we understand the seasonal distribution of meteoric δ 18 O in relation to climate dynamics. In most midlatitude and high‐latitude land areas, the precipitation is 18 O enriched in the summer and depleted in the winter. However, this isotopic seasonality is reversed in the coastal regions of east Asia, while farther inland it returns to a summer‐enriched/winter‐depleted seasonal distribution. This spatial distribution of the isotopic seasonality in east Asia has been previously observed, but the mechanisms causing it have not been adequately explained. In this paper, we discuss nine climatic factors that influence isotopic seasonality, either summer‐enriched or the reverse. Using a simple two‐dimensional δ 18 O model, we show that one of the important mechanisms for the observed isotopic pattern in Asia may be interseasonal variations in vertical atmospheric stability. These variations are reflected in the large‐scale vertical advection of the Walker circulation and in small‐scale diffusional mixing, both of which are modulated by the greater stability of air above land relative to that above the ocean in the winter and the opposite in the summer. Our results indicate that the complex causes of interseasonal, interannual, and interepochal variations of meteoric δ 18 O require considerable caution in the attribution of records of past δ 18 O variations to changes in specific climate variables.

Topic: Geology and Paleoclimatology Research
Subfield: Atmospheric Science
Field: Earth and Planetary Sciences
Domain: Physical Sciences
<i>Retracted:</i> Gastrodin relieves inflammation injury induced by lipopolysaccharides in MRC‐5 cells by up‐regulation of miR‐103

Abstract The beneficial function of gastrodin towards many inflammatory diseases has been identified. This study designed to see the influence of gastrodin in a cell model of chronic obstructive pulmonary disease (COPD). MRC‐5 cells were treated by LPS, before which gastrodin was administrated. The effects of gastrodin were evaluated by conducting CCK‐8, FITC‐PI double staining, Western blot, qRT‐PCR and ELISA. Besides this, the downstream effector and signalling were studied to decode how gastrodin exerted its function. And dual‐luciferase assay was used to detect the targeting link between miR‐103 and lipoprotein receptor‐related protein 1 (LRP1). LPS induced apoptosis and the release of MCP‐1, IL‐6 and TNF‐α in MRC‐5 cells. Pre‐treating MRC‐5 cells with gastrodin attenuated LPS‐induced cell damage. Meanwhile, p38/JNK and NF‐κB pathways induced by LPS were repressed by gastrodin. miR‐103 expression was elevated by gastrodin. Further, the protective functions of gastrodin were attenuated by miR‐103 silencing. And LRP1 was a target of miR‐103 and negatively regulated by miR‐103. The in vitro data illustrated the protective function of gastrodin in LPS‐injured MRC‐5 cells. Gastrodin exerted its function possibly by up‐regulating miR‐103 and modulating p38/JNK and NF‐κB pathways.

Topic: Biological and pharmacological studies of plants
Subfield: Pharmacology
Field: Medicine
Domain: Health Sciences
Data for: Regularly occurring bouts of retinal movements suggest an REM sleep–like state in jumping spiders

Sleep and sleep-like states are present across the animal kingdom, with recent studies convincingly demonstrating sleep-like states in arthropods, nematodes, and even cnidarians. However, the existence of different sleep phases across taxa is as yet unclear. In particular, the study of rapid eye movement (REM) sleep is still largely centered on terrestrial vertebrates, particularly mammals and birds. The most salient indicator of REM sleep is the movement of eyes during this phase. Movable eyes, however, have evolved only in a limited number of lineages—an adaptation notably absent in insects and most terrestrial arthropods—restricting cross-species comparisons. Jumping spiders, however, possess movable retinal tubes to redirect gaze, and in newly emerged spiderlings, these movements can be directly observed through their temporarily translucent exoskeleton. Here, we report evidence for an REM sleep–like state in a terrestrial invertebrate: periodic bouts of retinal movements coupled with limb twitching and stereotyped leg curling behaviors during nocturnal resting in a jumping spider. Observed retinal movement bouts were consistent, including regular durations and intervals, with both increasing over the course of the night. That these characteristic REM sleep–like behaviors exist in a highly visual, long-diverged lineage further challenges our understanding of this sleep state. Comparisons across such long-diverged lineages likely hold important questions and answers about the visual brain as well as the origin, evolution, and function of REM sleep.

Topic: Neurobiology and Insect Physiology Research
Subfield: Cellular and Molecular Neuroscience
Field: Neuroscience
Domain: Life Sciences
Thermal Burn: An Epidemiological Retrospective Study

The present retrospective study has been conducted in Varanasi area, cases brought to the Department of Forensic Medicine, IMS, BHU, Varanasi for the period of two years i.e. 2009 and 2010. Of the total unnatural deaths reported during the study period deaths due to burn injuries were 17.98% and 17.07% respectively, showing the more or less steady trend. Burn deaths are usually associated with female and Dowry where female dies in her in-laws house within 7 years of her marriage. Female burn deaths dominated over male in the ratio of 1:4. Most of the deceased were from the married group (73.19%) followed by unmarried (23.55%). Predominant age group found to be 21-30years (45.13%) followed by age group 11–20 and 31–40 years showing almost same rate around 20% reflecting that young adults were more involved in such type of deaths. As regards to place of death only 9.72% died on the spot or on the way to Hospital while 90.28% died in Hospital reflecting the prompt and proper health care services. Whatever the manner of death Female burn deaths are investigated by magistrate as per provision of 176 Cr.P.C. and case registered under 304B IPC (Dowry Death) and Medico legal postmortem examination conducted by panel of Two Doctors, whereas male burn deaths are investigated by police as per provisions of 174 Cr.P.C. as routine case and medico-legal postmortem examination conducted by single doctor.

Topic: Burn Injury Management and Outcomes
Subfield: Epidemiology
Field: Medicine
Domain: Health Sciences
Integrated Multiport DC-DC and Multilevel Converters for Multiple Renewable Energy Source Integration

This research introduces an innovative converter system which has been developed to seamlessly incorporate multiple sources of renewable energy into both DC and AC grids. The integration of multiple energy sources is made possible through the utilization of a unique converter system that combines a multiport DC converter topology with a multilevel inverter topology, while maintaining a low component count and hence increased overall power density and efficiency for the proposed converter system. Unlike previous literature, where each energy source needs a separate DC converter and a two-level converter is used for DC to AC conversion, this converter system features buck-boost operation, superior power quality characteristics, and fewer components. The system suggests the implementation of a DC link voltage balancing technique that relies on an auxiliary circuit to achieve equilibrium in the voltage on the DC link, as a possible substitute to the more complicated control-based balancing scheme. The operational integrity of the converter system is assessed through rigorous numerical simulations and experimentally validated using OPAL-RT&#x2019;s OP5700 hardware-in-the-loop (HIL) implementation platform as well as an in-house experimental test setup.

Topic: Microgrid Control and Optimization
Subfield: Control and Systems Engineering
Field: Engineering
Domain: Physical Sciences
SALVE REGINA BY V. CIOLAC — A CONTEMPORARY EXAMPLE OF THE MARIAN ANTIPHON

The article focuses on outlining the historical aspect of the cycle of Marian antiphons from the Catholic cult that are interpreted in accordance with the four liturgical seasons and include five important events of the life of the Blessed Mother of God. One of the antiphons which is most commonly treated in universal composition creativity becomes „Salve Regina”. A contemporary example of the Marian antiphon is the work „Salve Regina” signed by Vladimir Ciolac will be fully analyzed in the article, from the point of the genre-model concept; the treatment highlights the innovations of the musical language, genre, form as elements that are subjects to some changes, a constant representing the Latin text and focuses on the „varietas” principle as one of the main landmarks of composition.

Topic: Byzantine Studies and History
Subfield: Classics
Field: Arts and Humanities
Domain: Social Sciences
Diversification strategies in the pesticide industry: from seeds to biopesticides

ABSTRACT: The pesticide industry has undergone a diversification process led by six leading companies (Monsanto, Syngenta, Bayer, Dow, DuPont, BASF) that control roughly 68% of the world market. This growth, initiated in the second half of the 1990s, occurred through deals and acquisitions of companies from the seed and biopesticide markets. This paper analyzes these diversification strategies, which have involved a capital mobilization process based on the exploitation of economies of scope and management of complementary assets. This aims to minimize the risks of investment in consolidated markets as well as in new ones.

Topic: Firm Innovation and Growth
Subfield: Economics and Econometrics
Field: Economics, Econometrics and Finance
Domain: Social Sciences