Find research datasets worth reusing
Search datasets from major research repositories and use ShareScore to quickly assess how well each record supports discovery, access, and reuse.
56
datasets available to search
ShareScore release 0.9.0
Dataset results
56 results for “guests”
A Terrylene Bisimide based Universal Host for Aromatic Guests to Derive Contact Surface-Dependent Dispersion Energies
<p>Additional data to report <a href="https://doi.org/10.1002/anie.202318451">https://doi.org/10.1002/anie.202318451</a>:<br><br>π–π interactions are among the most important intermolecular interactions in supramolecular systems. Here we determine experimentally a universal parameter for their strength that is simply based on the size of the interacting contact surfaces. Toward this goal we designed a new cyclophane based on terrylene bisimide (TBI) π-walls connected by <em>para</em>-xylylene spacer units. With its extended π-surface this cyclophane proved to be an excellent and universal host for the complexation of π-conjugated guests, including small and large polycyclic aromatic hydrocarbons (PAHs) as well as dye molecules. The observed binding constants range up to 10<sup>8</sup> M<sup>−1</sup> and show a linear dependence on the 2D area size of the guest molecules. This correlation can be used for the prediction of binding constants and for the design of new host–guest systems based on the herewith derived universal Gibbs interaction energy parameter of 0.31 kJ/molÅ<sup>2</sup> in chloroform.</p>
Guest-Mediated Modulation of Photophysical Pathways in a Coronene Bisimide Cyclophane
<p>Additional data to report <a href="https://doi.org/10.1021/jacs.4c08479">https://doi.org/10.1021/jacs.4c08479</a>: </p> <p>The properties and functions of chromophores utilized by nature are strongly affected by the environment formed by the protein structure in the cells surrounding them. This concept is transferred here to host−guest complexes with the encapsulated guests acting as an environmental stimulus. A new cyclophane host based on coronene bisimide is presented that can encapsulate a wide variety of planar guest molecules with binding constants up to (4.29 ± 0.32) × 10<sup>10</sup> M<sup>−1</sup> in chloroform. Depending on the properties of the chosen guest, the excited state deactivation of the coronene bisimide chromophore can be tuned by the formation of host−guest complexes toward fluorescence, exciplex formation, charge separation, room-temperature phosphorescence (RTP), or thermally activated delayed fluorescence (TADF). The photophysical processes were investigated by absorption, emission, and femto- and nanosecond transient absorption spectroscopy. To enhance the TADF, two different strategies were used by employing suitable guests: the reduction of the singlet−triplet gap by exciplex formation and the external heavy atom effect. Altogether, by using supramolecular host−guest complexation, a versatile multimodal chromophore system is achieved with the coronene bisimide cyclophane.</p>
Geographic range size and species morphology determines the organization of sponge host-guest interaction networks across tropical coral reefs (Raw data)
<p>Datasets for the analysis developed in the Article "<em><strong>Geographic range size and species morphology determines the organization of sponge host-guest interaction networks across tropical coral reefs</strong></em>". For more information, please refer to the original publication.</p> <p>Network_Structural_Index_&_SpogeTraits.csv <- Structural Index for the sponge-dwelling fauna network, sponge accumulated area and sponges’ morphology.</p> <p>NWTA_CoralReefs_Sponges_ interactions.csv <- Relationship between host sponges and guest fauna in the Northwester Atlantic coral reefs</p> <p>NWTA_CoralReefs_Sponge_reacords.csv <- Sponge species incidence records in the Northwester Atlantic coral reefs</p> <p>sponges_morphological_description.csv <- Sponge morphological standardization</p> <p>Network.html <- Interactive sponge-dwelling fauna network</p> <p>Enjoy!<br> </p>
Host-guest complexation in wide bandgap perovskite solar cells
<p>Wide bandgap hybrid halide perovskites are increasingly relevant in the fabrication of tandem solar cells. However, their efficiency and stability during operation are still limited by several factors, among which ion migration at the interface with charge-selective extraction layers is one of the most detrimental ones. Herein, we employ a host-guest complexation strategy to control interfacial ion migration by using dibenzo-21-crown-7 in wide bandgap hybrid halide perovskites based on methylammonium (MA) lead bromide. We demonstrate the capacity of the crown ether to affect the performances and stabilities of MAPbBr3 solar cells. As a result, we achieve power conversion efficiencies up to 5.9% with an open circuit voltage as high as 1.5 V, which is accompanied by stability over 300 h at 85 °C under nitrogen atmosphere, as well as more than 300 h at ambient temperature, maintaining ∼80% of initial performance. This represents a versatile strategy for wide bandgap photovoltaic devices.</p>
Dataset of the publication: Redox and guest tunable spin-crossover properties in a polymeric polyoxometalate
<p>Dataset of the publication: Redox and guest tunable spin-crossover properties in a polymeric polyoxometalate</p> <p>DOI: 10.1039/d2sc05800f</p> <p>Palacios-Corella, M; García-López, V; Waerenborgh, JC; Vieira, BJC; Espallargas, GM; Clemente-León, M; Coronado, E</p> <p>Chem. Sci., 2023,14, 3048-3055</p>
Dataset of the publication: Iron(II) Complexes of 2,6-Di[4-(ethylcarboxy)pyrazol-1-yl]pyridine with Reversible Guest-Modulated Spin-Crossover Behavior
<p>Dataset of the publication: Iron(II) Complexes of 2,6-Di[4-(ethylcarboxy)pyrazol-1-yl]pyridine with Reversible Guest-Modulated Spin-Crossover Behavior</p> <p>DOI: 10.1021/acs.cgd.2c01524</p> <p>V. García-López, H. El Mansour El Jastimi, J. Juráková, M. Clemnte-León, E. Coronado</p> <p><em>Cryst. Growth Des. 2023, 23, 4, 2730–2738</em></p>
Extract from BluePrint sound installation "In at Midnight and Away by Morning: The Uninvited Guest"
<p>This audio piece is a 3 minute extract of the sound installation "In at Midnight and Away by Morning: The Uninvited Guest" (17 minutes in total) co-created by artist Sara Walmsley and the participants of the BluePrint project. This poetic reflection, which includes sonification of historic and predicted rainfall data*, draws on the lived experience of two communities who, in having to deal with the realities of flooding, are already learning to live with the impacts of climate change. </p> <p> Developed over 8 months (March to October 2024) of collaborative creative workshops and individual ethnographic interviews, this piece weaves together the voices and sounds that tell the stories of two devastating flood events that affected the people and places of Eglinton and Newtownstewart in 2017 and 2022. </p> <p>Within this extract of the sound installation you will hear the melodic, polyphonic harmonies of St. Eugene’s Church choir as they give music to the words of members of their community whose homes were destroyed and lives endangered by flood water. A play, performed by the Visible, Invisible and Self, takes us on a narrative journey through a community which saw their joyful totems of leisure and togetherness tumbled and sodden by a beloved natural element turned wild. A poem, written and performed by those who witnessed the rolling in of a sudden and unexpected storm, represents the voices of the key actors in a devastating event - the flooding victims, the community responders, and the river itself. Finally, we hear throughout the voices of those striving to adapt to our changing climate, those who are responding to the urgency by finding solace, hope, strength and courage in the unending and unsurprising resilience and creativity of our communities.</p> <p>Listeners are invited to remember that as they sit and experience this sound piece, that this is not a piece of art born from an imagined, dystopian future. The events described and represented all happened to real people and real places. As our climate changes at a rapidly accelerating rate, the island of Ireland is particularly vulnerable to an increased frequency of devastating flood events. While this project and this piece of art have aimed to highlight and celebrate the shining threads of hope, inspiration and creativity our communities have shown in meeting the challenges posed by climate change, a note of alarm and urgency has also been sounded. And so, we invite you not just to listen, but to act and demand change that will protect our climate into the future. </p> <p>*<em>Featuring the sonification of monthly average rainfall observation data (1836 – 1924) for County Derry-Londonderry and County Tryone accessed via UK Met Office, and for Derry City and Strabane District and Ireland, monthly average rainfall observations (1976- 2005) and projections (2021 – 2100) for the high emission (RCP 8.5) climate scenario accessed via Met Eireann/ Translate project.</em></p> <p>The BluePrint project is led by the MaREI Centre, University College Cork, with partners the Playhouse, Derry City and Strabane District Council, and Mayo County Council. The BluePrint project is a recipient of the Creative Climate Action fund, an initiative from the Creative Ireland Programme. It is funded by the Department of Tourism, Culture, Arts, Gaeltacht, Sport and Media in collaboration with the Department of the Environment, Climate and Communications. </p> <p>Find out more: <a href="https://www.marei.ie/project/blueprint/">https://www.marei.ie/project/blueprint/</a></p>
Hotels and Guests Dataset; synthetic and Non-synthetic
<p>Check this link for the algorithm</p> <p><a href="https://docs.sdv.dev/sdv/multi-table-data/modeling/synthesizers/hmasynthesizer">https://docs.sdv.dev/sdv/multi-table-data/modeling/synthesizers/hmasynthesizer</a></p>
Effect of Guest Molecules on the Stacking Configuration of Covalent Organic Frameworks: A Periodic Energy Decomposition Analysis
<p>Illustrative videos that provide an in-depth understanding of the methodology and the result obtained from our recent study. A full description of the method is found in the paper. The potential energy surface was plotted using imshow Matplotlib and the 3d structures were rendered using povray. The videos are all free to use for educational purposes but please remember to cite the paper at anytime you use the videos. </p> <p> </p>
Uninvited Guests: Analyzing the Identity and Behavior of Certificate Transparency Bots - Dataset Artifact
<p>Curated dataset of CT bots as described in our paper, "Uninvited Guests: Analyzing the Identity and Behavior of Certificate Transparency Bots".</p>
Stereoisomers are not Machine Learning's Best Friends: Experimental results of the prediction of the association constant between a cyclodextrin and a guest with Stereo2vec
<p>This study addresses the challenge of accurately identifying stereoisomers in cheminformatics which originates from our objective to apply machine learning to predict association constant between a cyclodextrin and a guest. Identifying stereoisomers is indeed crucial for machine learning applications. Current tools offer various molecular descriptors, including their textual representation as Isomeric SMILES which can distinguish stereoisomers. But such representation is text-based and does not have a fixed size, so a conversion is needed to make it usable to machine learning approaches. Word embedding techniques can be used to solve this problem. Mol2vec, a word embedding approach for molecules, offers such a conversion. Unfortunately, it cannot distinguish between stereoisomers due to its inability to capture the spatial configuration of molecular structures. This study proposes several approaches that use word embedding techniques to handle molecular discrimination using stereochemical information of molecules or considering Isomeric SMILES notation as a text in Natural Language Processing. Our aim is to generate a distinct vector for each unique molecule, correctly identifying stereoisomer information in cheminformatics. The proposed approaches are then compared on our original machine learning task: predicting the association constant between a cyclodextrin and a guest molecule.</p>
Interfacial host–guest complexation for inverted perovskite solar cells
<p><span>Characterisation dataset for “Interfacial host–guest complexation for inverted perovskite solar cells</span><span>”</span><span>, doi:10.1063/5.0202163, including data for main and supporting figures provided as image (*.png, *.tiff, and *.svg), Origin (*.opju) and *.txt files. </span><span>NMR data is provided by the TopSpin software, which is available from Bruker.<span> </span></span></p>
Unveiling MOF-808 Photocycle and its Interaction with Luminescent Guests
Open the record for dataset details and reuse information.
Data - Host-guest dynamic behavior of melatonin encapsulated in beta-cyclodextrin nanosponges
<p>Amber topologies, input coordinates and MD trajectories for the simulations of:</p> <ul> <li>free melatonin in solution (gaff2+TIP3P)</li> <li>free beta-cyclodextrin in solution (GLYCAM-06j+TIP3P, GLYCAM-06j+OPC, GLYCAM-06j+OPC3)</li> <li>melatonin:beta-cyclodextrin monomeric inclusion complex in solution from three starting geometries (linear, folded1, and folded2) in solution (GLYCAM-06j+TIP3P+gaff2).</li> <li>nanopsonge models with acyclic (ns3, ns4, and ns5) and cyclic (ns5c and ns7c) topologies resulting from beta-cyclodextrin crosslinking with citric acid, in solution (GLYCAM-06j+TIP3P+gaff2).</li> <li>the same nanosponge models (3MT-ns3, 4MT-ns4, 5MT-ns5, 5MT-ns5c, and 7MT-ns7c) loaded with melatonin with 1:1 melatonin:beta-cyclodextrin ratio, in solution (GLYCAM-06j+TIP3P+gaff2).</li> </ul> <p>All MD trajectories are saved with an even stride of 10 ns.</p>
Curated Dataset of Association Constants Between a Cyclodextrin and a Guest for Machine Learning: Raw Data and Generation Script
<p>Determining the association constant between a cyclodextrin and a guest molecule is an important task for various applications in various industrial and academical fields. However, such a task is time consuming, tedious and requires samples of both molecules. A significant number of association constants and relevant data is available from the literature. The availability of data makes the use of machine learning techniques to predict association constants possible. However, such data is mainly available from tables in articles or appendices. It is necessary to make them available in a computer friendly format and to curate them. Furthermore, the raw data need to be enriched with physicochemical information about each molecule and when such information does not allow to discriminate molecules, some additional data is needed. We present a dataset built from data gathered from the literature. The dataset contains both the original raw data from the articles and the enriched ones. We also provide the scripts used to curate and enrich the raw data.</p>
Data for: Immobilization of molecular catalysts on electrode surfaces using host–guest interactions
<p>Anchoring molecular catalysts on electrode surfaces combines the high selectivity and activity of molecular systems with the practicality of heterogeneous systems. Molecular catalysts, however, are far less stable than traditional heterogeneous electrocatalysts, and therefore a method to easily replace anchored molecular catalysts that have degraded could make such electrosynthetic systems more attractive. Here, we apply a non-covalent 'click' chemistry approach to reversibly bind molecular electrocatalysts to electrode surfaces through host–guest complexation with surface-anchored cyclodextrins. The host–guest interaction is remarkably strong and enables the flow of electrons between the electrode and the guest catalyst. Electrosynthesis in both organic and aqueous media was demonstrated on metal oxide electrodes, with stability on the order of hours. The catalytic surfaces can be recycled by controlled release of the guest from the host cavities and readsorption of fresh guest. </p>
FIGURE 2 in A guest from the past: A new genus and a new species of Deraeocorinae (Hemiptera: Heteroptera: Miridae) in Miocene Dominican amber
FIGURE 2. Amberderaeous gigophthalmus sp. nov. A: dorsal view; B: lateral view; C: compound eyes and pronotum; D: hind tarsus; E. claw structure. Scale bar: A–B: 1 mm; C: 0.5 mm; D: 0.3 mm; E: 0.1 mm.
FIGURE 1 in A guest from the past: A new genus and a new species of Deraeocorinae (Hemiptera: Heteroptera: Miridae) in Miocene Dominican amber
FIGURE 1. Dominican amber with insect (A) and Amberderaeous gigophthalmus sp. nov. (B). Scale bar: 1 mm.
Comprehensive Evaluation of End-Point Free Energy Techniques in Carboxylated-Pillar[6]arene Host-guest Binding: I. Standard Procedure
<p>All the initial structures as well as the Autodock docked ligand poses used and the computational results.</p>
Computational Screening of Transition Metal Complexes as Guests in the Ga4L6-12 Nanocage
<p>Optimized geometries, scripts, experimental data curated from the literature from complexes, and CSD filtering data for "Computational Screening of Putative Transition Metal Complexes as Guests in the Ga4L6-12 Nanocage." </p>
ScienceDex guides
Understand access before you commit
These curated guides explain access requirements, typical timelines, costs, and reuse considerations for widely used research datasets.
Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.