cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/wtzaygndnrjsnl-mygltjdjsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H38N4O4/c1-4-5-12-19-23(31)28-20(16-18-10-7-6-8-11-18)24(32)29-21(15-17(2)3)26(34)30-14-9-13-22(30)25(33)27-19/h6-8,10-11,17,19-22H,4-5,9,12-16H2,1-3H3,(H,27,33)(H,28,31)(H,29,32)/t19-,20-,21-,22+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, acetonitrile-d3, ppm): δ = 7.62–7.24 (m, 8H, leu-NαH, nle-NαH, 5 × phe-CH, phe-NαH), 4.75 (d, J = 8.2 Hz, 1H, pro‑CαH), 4.69–4.53 (m, 2H, phe‑CαH, nle‑CαH), 3.93–3.83 (m, 1H, leu-CαH), 3.66–3.59 (m, 1H, pro-CδHH), 3.58–3.49 (m, 1H, pro-CδHH), 3.20–3.09 (m, 1H, phe-CHH), 3.02–2.89 (m, 1H, phe-CHH), 2.42–2.32 (m, 1H, pro-CβHH), 2.29–2.21 (m, 1H, pro-CβHH), 2.04–1.58 (m, 7H, leu-CH, leu-CH2, nle-CβH2, pro‑CγH2), 1.44–1.34 (m, 3H, nle-CγH2, nle-CδHH), 1.13–0.90 (m, 10H, 2 × leu-CH3, nle-CδHH, nle-CH3).
DOI: 10.14272/dlmfdprzecibjv-bjkofhapsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H30N4O4/c1-2-15-30-19-25(33)29-23(17-21-10-5-3-6-11-21)27(35)31(18-22-12-7-4-8-13-22)20-26(34)32-16-9-14-24(32)28(30)36/h1,3-8,10-13,23-24H,9,14-20H2,(H,29,33)/t23-,24+/m0/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, acetonitrile, ppm): δ = 173.0 (Cq, CON), 170.9 (Cq, CON), 170.4 (Cq, CON), 166.7 (Cq, CON), 139.5 (Cq, Car), 138.7 (Cq, Car), 130.7 (+, 2 × CarH), 129.4 (+, 2 × CarH), 128.9 (+, 2 × CarH), 128.6 (+, 2 × CarH), 128.1 (+, CarH), 127.1 (+, CarH), 80.1 (Cq, N1ay-CCH), 73.5 (+, N1ay-CCH), 64.0 (+, pro-CαH), 52.6 (–,COCH2N), 52.4 (–,COCH2N), 52.0 (+, phe-CαH), 49.6 (–, N1ph-CH2), 46.5 (–, pro-CδH2), 39.6 (–, N1ay-C1H2), 38.5(–, phe-CH2), 27.5 (–, pro-CβH2), 25.9 (–, pro-CγH2).
DOI: 10.14272/dlmfdprzecibjv-bjkofhapsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H30N4O4/c1-2-15-30-19-25(33)29-23(17-21-10-5-3-6-11-21)27(35)31(18-22-12-7-4-8-13-22)20-26(34)32-16-9-14-24(32)28(30)36/h1,3-8,10-13,23-24H,9,14-20H2,(H,29,33)/t23-,24+/m0/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, acetonitrile-d3, ppm): δ = 7.38–7.14 (m, 10H, 5 × phe-CH, 5 × N1ph-CH), 6.81 (d, J = 10.2 Hz, 1H, phe-NαH), 5.47 (d, J = 15.4 Hz, 1H, COCHHN), 5.14 (q, J = 8.7 Hz, 1H, phe-CαH), 4.51–4.32 (m, 2H, pro-CαH, N1ay-C1HH), 3.90–3.74 (m, 4H, COCHHN, COCHHN, N1ay-C1HH, N1ph-CHH), 3.69 (d, J = 17.9 Hz, 1H, N1ph-CHH), 3.52 (d, J = 18.9 Hz, 1H, COCHHN), 3.36–3.25 (m, 2H, phe-CHH, pro-CδHH), 3.22–3.13 (m, 1H, pro-CδHH), 2.82 (dd, J = 13.6, 9.2 Hz, 1H, phe-CHH), 2.55 (s, 1H, N1ay-CH), 2.31–2.24 (m, 1H, pro-CβHH), 2.06–2.00 (m, 1H, pro-CγHH), 1.87–1.79 (m, 2H, pro-CβHH, pro-CγHH).
DOI: 10.14272/dlmfdprzecibjv-bjkofhapsa-n/chmo0001009
title: high-performance liquid chromatography (HPLC) ()
title: InChI=1S/C28H30N4O4/c1-2-15-30-19-25(33)29-23(17-21-10-5-3-6-11-21)27(35)31(18-22-12-7-4-8-13-22)20-26(34)32-16-9-14-24(32)28(30)36/h1,3-8,10-13,23-24H,9,14-20H2,(H,29,33)/t23-,24+/m0/s1

description: dataset for high-performance liquid chromatography (HPLC) Analytical HPLC (5–95% acetonitrile + 0.1% TFA in 30 min, detection at 218 nm): tRet = 14.3 min (81%).
DOI: 10.14272/dlmfdprzecibjv-bjkofhapsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C28H30N4O4/c1-2-15-30-19-25(33)29-23(17-21-10-5-3-6-11-21)27(35)31(18-22-12-7-4-8-13-22)20-26(34)32-16-9-14-24(32)28(30)36/h1,3-8,10-13,23-24H,9,14-20H2,(H,29,33)/t23-,24+/m0/s1

description: dataset for mass spectrometry (MS) MS (m/z, MALDI-TOF): 487 [M+H]+, 499 [M+Na]+, 508 [M+K]+.
DOI: 10.14272/dlmfdprzecibjv-bjkofhapsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C28H30N4O4/c1-2-15-30-19-25(33)29-23(17-21-10-5-3-6-11-21)27(35)31(18-22-12-7-4-8-13-22)20-26(34)32-16-9-14-24(32)28(30)36/h1,3-8,10-13,23-24H,9,14-20H2,(H,29,33)/t23-,24+/m0/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/dlmfdprzecibjv-bjkofhapsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C28H30N4O4/c1-2-15-30-19-25(33)29-23(17-21-10-5-3-6-11-21)27(35)31(18-22-12-7-4-8-13-22)20-26(34)32-16-9-14-24(32)28(30)36/h1,3-8,10-13,23-24H,9,14-20H2,(H,29,33)/t23-,24+/m0/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.5291/ill-data.5-41-1146
title: Determination of magnetic superstructures in HoTe3
DOI: 10.14272/dlmfdprzecibjv-bjkofhapsa-n.1
title: (6S,14aR)-6,8-dibenzyl-2-(prop-2-yn-1-yl)decahydropyrrolo[1,2-a][1,4,7,10]tetraazacyclododecine-1,4,7,10-tetraone
title: InChI=1S/C28H30N4O4/c1-2-15-30-19-25(33)29-23(17-21-10-5-3-6-11-21)27(35)31(18-22-12-7-4-8-13-22)20-26(34)32-16-9-14-24(32)28(30)36/h1,3-8,10-13,23-24H,9,14-20H2,(H,29,33)/t23-,24+/m0/s1

description: This dataset contains experimental data from a sample (InChI=1S/C28H30N4O4/c1-2-15-30-19-25(33)29-23(17-21-10-5-3-6-11-21)27(35)31(18-22-12-7-4-8-13-22)20-26(34)32-16-9-14-24(32)28(30)36/h1,3-8,10-13,23-24H,9,14-20H2,(H,29,33)/t23-,24+/m0/s1). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) high-performance liquid chromatography (HPLC) mass spectrometry (MS) 1H--1H correlation spectroscopy (1H-1H COSY) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.5281/zenodo.5524510
title: Soil micronutrients & grassland productivity (NutNet dataset)

description: The dataset and the R code used in the study: 'Soil properties as key predictors of global grassland production: have we overlooked micronutrients?' The dataset contains information about biomass productivity, climate, soil properties, nutrients and management of 72 non-fertilized NutNet grassland sites.
DOI: 10.5281/zenodo.5511661
title: Soil micronutrients & grassland productivity (NutNet dataset)

description: The dataset and the R code used in the study: 'Soil properties as key predictors of global grassland production: have we overlooked micronutrients?' The dataset contains information about biomass productivity, climate, soil properties, nutrients and management of 72 non-fertilized NutNet grassland sites.
DOI: 10.5291/ill-data.5-54-371
title: Neutron diffraction in epitaxial antiferromagnetic oxide films for application in spintronics : effect of the thickness of the magnetic laye
DOI: 10.5291/ill-data.5-54-372
title: Magnetic proximity effects and spin charge conversion enhancements in ferromagnetic/antiferromagnetic/normal metal heterostructures
DOI: 10.5291/ill-data.5-54-336
title: Effect of interlay interdiffusion and antiferromagnetic grain aligmenton the pinning strength  in IrMn/ (Co,CoFe) bilayers and multilayers
DOI: 10.5291/ill-data.7-03-210
title: Inelastic Neutron Scattering of endofullerenes: CH4@C60 study
DOI: 10.5291/ill-data.7-05-542
title: Measuring the Force Constant of Semiconductor Nanocrystal Ligands as Function of Length and Functionalization
DOI: 10.5291/ill-data.7-05-545
title: Understanding the NH3-SCO mechanism over Ag-FAU zeolites combining INS and solid state NMR
DOI: 10.5291/ill-data.9-11-2062
title: Study of the Phase Separation and Crystallization of Ethylene/1-Hexene Multiblock Copolymers (EOBCs)
DOI: 10.5291/ill-data.9-11-2067
title: Swelling of ionic microgels embedded in a matrix of neutral microgels: a SANS with contrast variation study
DOI: 10.5291/ill-data.9-11-2049
title: Clarifying the molecular mechanism of the glass transitions of the amorphous ices
DOI: 10.5291/ill-data.9-12-655
title: Ligand self-assembly on ultra thin shape shifting semi-conducting Nanoplatelets
DOI: 10.5291/ill-data.9-12-652
title: Remote control of hydrophobic interactions between PDADMAC and arylazopyrazole sulfonate surfactants at the air-water interface
DOI: 10.5291/ill-data.9-12-662
title: Structural changes in photoswitchable dendrimer-azodye systems
DOI: 10.5291/ill-data.9-13-1001
title: Biophysical interaction mechanisms of statins with model lipid membranes: interfacial composition, structure and dynamics
DOI: 10.5291/ill-data.9-13-1032
title: Thylakoid Membrane Structural Modification with Exposure to Agrochemical Adjuvants and the Auxinic Herbicide MCPA
DOI: 10.5291/ill-data.9-13-1033
title: Contrast variation studies of protein/polyelectrolyte complexes with encapsulated drug
DOI: 10.5291/ill-data.crg-2877
title: Influence of anticancer drugs on the subnano second dynamics of G-quadruplex DNA
DOI: 10.5291/ill-data.crg-2935
title: Study of hydrogen insertion in electride catalyst RScSi during ammonia synthesis (R = rare-earth)
DOI: 10.5291/ill-data.crg-2900
title: Human bone : texture variation with temperature in archaeological samples
DOI: 10.5291/ill-data.crg-2903
title: Magnetic ordering in the lanthanidemetal-organic frameworks
DOI: 10.5291/ill-data.crg-2829
title: Elastic interaction and potential phase separation in amorphous metal hydrides determined using neutron reflectometry
DOI: 10.5291/ill-data.crg-2849
title: Magnetic ordering in newly-synthesised Tm2Ir2O7 pyrochlore oxide
DOI: 10.5291/ill-data.dir-223
title: Operando study of high-voltage positive electrode spinel materials Li1Ni0.5-xMn1.5-yO4-z for lithium ion batteries
DOI: 10.5291/ill-data.dir-246
title: Study of critical elasticity at the critical endpoint in molecular dimer-Mott insulator k-(BEDT-TTF)2Cu[N(CN)2]Br
DOI: 10.5291/ill-data.dir-235
title: CHIRAL ORDER IN A MAGNETIC METAL -organic framework based on the trillium net
DOI: 10.5291/ill-data.dir-257
title: Investigating the kinetics of SARS-CoV-2 membrane fusion via stopped-flow SANS
DOI: 10.5291/ill-data.easy-893
title: Elucidating the origin of the magnetic behaviour of cathode material K1.33Mn8O16
DOI: 10.5291/ill-data.easy-977
title: Study of neutron quasi-specular reflection from powder of diamond nanoparticles as a function of the nanoparticle size
DOI: 10.5291/ill-data.easy-1017
title: Structure determination of Lu1.5Ca1.5Ga5011.25
DOI: 10.5291/ill-data.easy-1027
title: CO2 absorbents - 1
DOI: 10.5291/ill-data.easy-1029
title: Structural characterization of LNMO spinel oxides
DOI: 10.5291/ill-data.easy-619
title: Characterization of Plasma Membrane Calcium ATPase-2 (PMCA2) in supported lipid bilayers
DOI: 10.5291/ill-data.inter-557
title: localisation of dye in micelles
DOI: 10.5291/ill-data.nim-4
title: From waste to resource: recycled tyre polymer fibres for fire spalling mitigation
DOI: 10.5291/ill-data.nim-2
title: Exploring the role of soil microstructure and water phase distribution in N2O emissions by cultivated soils
DOI: 10.5291/ill-data.test-3208
title: Dynamics of YRuO
DOI: 10.5291/ill-data.uga-117
title: 3D fingering of immiscible fluids in porous media
DOI: 10.25449/ruspsydata.15066372
title: Personal Self-Activation Inventory. Belarusian Data

description: The data for the verification of the reliability and validity of Personal Self-Activation Inventory for the Belarusian Russian-speaking sample<br>
DOI: 10.25449/ruspsydata.15066372.v2
title: Personal Self-Activation Inventory. Belarusian Data

description: The data for the verification of the reliability and validity of Personal Self-Activation Inventory for the Belarusian Russian-speaking sample<br>
DOI: 10.25449/ruspsydata.15066372.v1
title: Personal Self-Activation Inventory. Belarusian Data

description: The data for the verification of the reliability and validity of Personal Self-Activation Inventory for the Belarusian Russian-speaking sample<br>
DOI: 10.5281/zenodo.5524490
title: Sciades mastersi RB0482 NOVOGENE

description: .
DOI: 10.5281/zenodo.5524489
title: Sciades mastersi RB0482 NOVOGENE

description: .
DOI: 10.5281/zenodo.5524201
title: Spine-project/spine-cs-a5:

description: Added terms of use
DOI: 10.5281/zenodo.5520386
title: Spine-project/spine-cs-a5:

description: Added terms of use
DOI: 10.5281/zenodo.5520392
title: Spine-project/spine-cs-a2: v1

description: No description provided.
DOI: 10.5281/zenodo.5520391
title: Spine-project/spine-cs-a2: v1

description: No description provided.
DOI: 10.5281/zenodo.5524204
title: Spine-project/spine-cs-a3:

description: Added licensing and terms of use information
DOI: 10.5281/zenodo.5520396
title: Spine-project/spine-cs-a4: v1

description: Spine case study A4
DOI: 10.5281/zenodo.5520395
title: Spine-project/spine-cs-a4: v1

description: Spine case study A4
DOI: 10.5281/zenodo.5519366
title: Spine-project/spine-cs-b1: v1

description: No description provided.
DOI: 10.5281/zenodo.5519365
title: Spine-project/spine-cs-b1: v1

description: No description provided.
DOI: 10.15151/esrf-es-514134111
title: Element and water cycling in subduction zones from constraints on fluid-mobile element incorporation in serpentine minerals

description: The main objective of this study is to investigate the incorporation mechanism of the fluid mobile element (FME) strontium in hydrous minerals (serpentine) from HERFD-XANES measurements on natural rock samples. This information is essential to better predict fluid-related geological processes in subduction zones that are not captured directly in natural obducted rocks, including the discharge depth of fluids, their pathways and sources of arc magmas. Data on FME incorporation in minerals of natural rocks are presently not available because the signal of highly diluted trace elements is often obscured by those of major coexisting elements. HERFD-XAS measurements permit to extract the signal of a single element contained in micrometric size mineral phases, but require a high photon flux. This limitations can now be circumvented at the ESRF-EBS that provides the necessary high flux for performing such challenging measurements.
DOI: 10.6084/m9.figshare.16664077.v1
title: scDRS_data_release_092121.score_file_tmsfacs

description: scDRS results for TMS FACS + 74 diseases/traits
DOI: 10.6084/m9.figshare.16669411
title: Supplementary Material for: Sickle Cell Disease-Induced Pulmonary Hypertension: A Review of Pathophysiology, Management, and Current Literature

description: Sickle cell disease is an inherited hemoglobinopathy leading to the synthesis of hemoglobin S. Hemoglobin S results in the formation of abnormal sickle-shaped erythrocytes that lead to hematologic abnormalities such as hemolytic anemia and increased risks of thrombosis. Another particular problem encountered with the disease is pulmonary hypertension. The objective of this narrative review is to discuss the prevalence, pathophysiology mechanisms, diagnostic techniques, treatment options, and prognostic indicators in the setting of sickle cell disease with pulmonary hypertension. Additionally, the review also highlights other advancements that are being investigated. Considering the significant morbidity, mortality, and prevalence of pulmonary hypertension in patients with sickle cell disease, it is important to account for the aforementioned domains in the future guidelines to provide optimal and individualized care to the high-risk individuals as well as reduce the progression of disease, morbidity, and mortality rates.
DOI: 10.25500/edata.bham.00000719
title: Research data supporting publication "Probing the influence of Zn and water on solvation and dynamics in ethaline and reline deep eutectic solvents by 1H nuclear magnetic resonance"

description: Data collection was using nuclear magnetic resonance. The nature of the data is listed in the readme file (and figure captions in the paper).
DOI: 10.48370/ofd/asdw4f
title: Lophodermium pinastri (Schrad.) Chevall., 4167

description: Fungarium Micromycetes
DOI: 10.5281/zenodo.5520409
title: Spine-project/spine-cs-c2:

description: Removed log files and output
DOI: 10.5281/zenodo.5520406
title: Spine-project/spine-cs-c1: v1

description: Case Study C1: Market design for integrated energy systems
DOI: 10.5281/zenodo.5520405
title: Spine-project/spine-cs-c1: v1

description: Case Study C1: Market design for integrated energy systems
DOI: 10.5281/zenodo.5520402
title: Spine-project/spine-cs-b3: v1

description: No description provided.
DOI: 10.5281/zenodo.5520401
title: Spine-project/spine-cs-b3: v1

description: No description provided.
DOI: 10.5281/zenodo.5520400
title: Spine-project/spine-cs-b2: v1

description: Spine case study B2
DOI: 10.5281/zenodo.5520399
title: Spine-project/spine-cs-b2: v1

description: Spine case study B2
DOI: 10.5281/zenodo.4044503
title: Automated Patch Assessment for Program Repair at Scale

description: In this package, we share 257 patches from Dcorrect and 381 patches from Doverfitting. We also a script used in our experiment for doing sanity checks and automated patch assessments. If you use this dataset, please cite: <pre><code>@Article{Ye2021EMSE, author = {Ye, He and Martinez, Matias and Monperrus, Martin}, title = "Automated Patch Assessment for Program Repair at Scale", journal="Empirical Software Engineering", volume = "26", issn = "1573-7616", doi = "https://doi.org/10.1007/s10664-020-09920-w", year = "2021" } </code></pre>
DOI: 10.5281/zenodo.4044502
title: Automated Patch Assessment for Program Repair at Scale

description: In this package, we share 257 patches from Dcorrect and 381 patches from Doverfitting. We also a script used in our experiment for doing sanity checks and automated patch assessments. If you use this dataset, please cite: <pre><code>@Article{Ye2021EMSE, author = {Ye, He and Martinez, Matias and Monperrus, Martin}, title = "Automated Patch Assessment for Program Repair at Scale", journal="Empirical Software Engineering", volume = "26", issn = "1573-7616", doi = "https://doi.org/10.1007/s10664-020-09920-w", year = "2021" } </code></pre>
DOI: 10.34740/kaggle/dsv/2642517
title: 2021 World Population (updated daily)
DOI: 10.6084/m9.figshare.13705231.v2
title: Order-preserving dynamics in one dimension – single-file diffusion and caging from the perspective of dynamical density functional theory

description: Dynamical density functional theory (DDFT) is a powerful variational framework to study the nonequilibrium properties of colloids by only considering a time-dependent one-body number density. Despite the large number of recent successes, properly modelling the long-time dynamics in interacting systems within DDFT remains a notoriously difficult problem, since structural information, accounting for temporary or permanent particle cages, gets lost. Here we address such a caging scenario by reducing it to a clean one-dimensional problem, where the particles are naturally ordered (arranged on a line) by perfect cages created by their two next neighbours. In particular, we construct a DDFT approximation based on an equilibrium system with an asymmetric pair potential, such that the corresponding one-body densities still carry the footprint of particle order. Applied to a system of confined hard rods, this order-preserving dynamics (OPD) yields exact results at the system boundaries, in addition to the imprinted correct long-time behaviour of density profiles representing individual particles. In an open system, our approach correctly reproduces the reduced long-time diffusion coefficient and subdiffusion, characteristic for a single-file setup. These observations cannot be made using current forms of DDFT without particle order.
DOI: 10.48370/ofd/t2wnfl
title: Lophodermium typhinum (Fr.) Lambotte, 3456

description: Fungarium Micromycetes
DOI: 10.6084/m9.figshare.16669444.v1
title: facial EMG private data

description: Raw data files in .acq format for Biopac AcqKnowledge. <br>
DOI: 10.6084/m9.figshare.16669444
title: facial EMG private data

description: Raw data files in .acq format for Biopac AcqKnowledge. <br>
DOI: 10.5281/zenodo.5206265
title: Research data for "[2.2.2.2]Paracyclophanetetraenes (PCTs): cyclic structural analogues of poly(p-phenylene vinylene)s (PPVs)"

description: This dataset contains the underlying experimental (<sup>1</sup>H NMR, <sup>13</sup>C NMR, <sup>31</sup>P NMR, high-resolution mass spectrometry (HRMS), UV-vis absorption, photoluminescence (PL), cyclic voltammetry) and computational (molecular geometries, input/output files for Q-Chem, Gaussian, and TheoDORE) research data for the article “[2.2.2.2]Paracyclophanetetraenes (PCTs): cyclic structural analogues of poly(p-phenylene vinylene)s (PPVs)”. Content (names of folders and files are given in <strong>bold face</strong>): The folder for each molecule (<strong>Br-P2</strong>, <strong>O-3</strong>, <strong>O-P1</strong>, <strong>O-PCT</strong>, <strong>PCT</strong>, <strong>S-2</strong>, <strong>S-3</strong>, <strong>S-P1</strong>, <strong>S-P2</strong>, <strong>S-PCT</strong>) contains the molecular structure as .mol and .cdxml file, as well as subfolders for the <strong>Experimental </strong>research data and, if available, the <strong>Computational </strong>research data. The <strong>Experimental </strong>research data<strong> </strong>folder for each molecule contains the measurement files. The file names are composed of the acronym of the measured molecule, the type of measurement, and further details about the measurement (if needed to distinguish the files). Measurements were performed as described in the article. Computations were performed on the molecules <strong>O-PCT</strong> and <strong>S-PCT</strong> as described in the text.<br> The <strong>Computational </strong>research data folder for each molecule contains subfolders for geometry optimisations of the individual electronic states and rotamers: <strong>c2_neut</strong>: neutral singlet state for C<sub>2</sub> rotamer <strong>c2_trip</strong>: T<sub>1</sub> state of C<sub>2</sub> rotamer <strong>c2_2P</strong>: charged state (2+) of C<sub>2</sub> rotamer <strong>c2_2M</strong>: charged state (2-) of C<sub>2</sub> rotamer <strong>cs_neut</strong>: neutral singlet state for C<sub>s</sub> rotamer etc. Additional content: <strong>TS</strong>: Full transition state optimisation <strong>TS_constrained</strong>: constrained transition state optimisation <strong>VIST</strong>: Data for VIST plots Each optimisation folder contains the following: <strong>qchem.[in,out]</strong>: input/output for geometry optimisation <strong>final.xyz</strong>: optimised geometry <strong>SOLV/qchem.[in,out]</strong>: input/output for solvated single-point computation <strong>tNICS/gaussian.[com,log]</strong>: input/output for NMR shielding tensors
description: Additional funding has been provided by the Austrian Science Fund (project number J 4463, Conjugated macrocycles for battery electrodes).
DOI: 10.34740/kaggle/dsv/2642561
title: YouTube Trending Video Dataset (updated daily)
DOI: 10.5281/zenodo.5524564
title: Nedystoma dayi RB0466 NOVOGENE

description: .
DOI: 10.5281/zenodo.5524563
title: Nedystoma dayi RB0466 NOVOGENE

description: .
DOI: 10.5281/zenodo.5524609
title: Neuronal HSF-1 activity coordinates fat desaturation across tissues in C. elegans via TGF-β/BMP signalling

description: To survive elevated temperatures, ectotherms adjust the fluidity of membranes by fine-tuning lipid desaturation levels in a process previously described to be cell-autonomous. We have discovered that, in <em>Caenorhabditis elegans,</em> neuronal Heat shock Factor 1 (HSF-1), the conserved master regulator of the heat shock response (HSR)- causes extensive fat remodelling in peripheral tissues. These changes include a decrease in fat desaturase and acid lipase expression in the intestine, and a global shift in the saturation levels of plasma membrane’s phospholipids. The observed remodelling of plasma membrane is in line with ectothermic adaptive responses and gives worms a cumulative advantage to warm temperatures. We have determined that at least six TAX-2/TAX-4 cGMP gated channel expressing sensory neurons and TGF-β/BMP are required for signalling across tissues to modulate fat desaturation. We also find neuronal <em>hsf-1</em> is not only sufficient but also partially necessary to control the fat remodelling response and for survival at warm temperatures. This is the first study to show that a thermostat-based mechanism can cell non-autonomously coordinate membrane saturation and composition across tissues in a multicellular animal.