cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.24435/materialscloud:x5-dk
title: Sustainable approach to zeolite agglomeration for petroleum spill management - Agglomeration and deagglomeration integrated in one HPGR system

description: This study proposes an eco-friendly approach to zeolite agglomeration for petroleum sorbents. The novelty lies in integrating agglomeration and deagglomeration within a single high-pressure grinding roll (HPGR) system, enhancing sorption capacity by creating a secondary porosity network. This eliminates energy-intensive calcination, making it a sustainable alternative to wet granulation. We examine the impact of binder and water dosages on sorption capacity, mechanical resistance, and textural properties of roll-compacted zeolite agglomerates. Feed materials were characterized using N₂ adsorption, XRD, XRF, particle size distribution, and SEM. Structural and functional properties were assessed via mercury intrusion porosimetry, petroleum sorption efficiency (Westinghouse test), sorption capacity, gravitational drop tests, and SEM. All sorbents (0.5–1 mm) met the 50 wt.% oil absorbency threshold for petroleum spill cleanup in Poland. The fabricated zeolite agglomerates exhibited superior sorption capacities compared to zeolite powder, Na-P1, and commercial sorbents. The optimal feed composition yielded sorbents with the best properties and versatile performance. An analysis of sorption characteristics and pore size distribution showed that a higher proportion of 10–100 µm pores improved efficiency. This study addresses the knowledge gap in zeolite powder agglomeration and demonstrates the effectiveness of integrating agglomeration and deagglomeration in a high-pressure roller press.
DOI: 10.24435/materialscloud:ws-wm
title: Sustainable approach to zeolite agglomeration for petroleum spill management - Agglomeration and deagglomeration integrated in one HPGR system

description: This study proposes an eco-friendly approach to zeolite agglomeration for petroleum sorbents. The novelty lies in integrating agglomeration and deagglomeration within a single high-pressure grinding roll (HPGR) system, enhancing sorption capacity by creating a secondary porosity network. This eliminates energy-intensive calcination, making it a sustainable alternative to wet granulation. We examine the impact of binder and water dosages on sorption capacity, mechanical resistance, and textural properties of roll-compacted zeolite agglomerates. Feed materials were characterized using N₂ adsorption, XRD, XRF, particle size distribution, and SEM. Structural and functional properties were assessed via mercury intrusion porosimetry, petroleum sorption efficiency (Westinghouse test), sorption capacity, gravitational drop tests, and SEM. All sorbents (0.5–1 mm) met the 50 wt.% oil absorbency threshold for petroleum spill cleanup in Poland. The fabricated zeolite agglomerates exhibited superior sorption capacities compared to zeolite powder, Na-P1, and commercial sorbents. The optimal feed composition yielded sorbents with the best properties and versatile performance. An analysis of sorption characteristics and pore size distribution showed that a higher proportion of 10–100 µm pores improved efficiency. This study addresses the knowledge gap in zeolite powder agglomeration and demonstrates the effectiveness of integrating agglomeration and deagglomeration in a high-pressure roller press.
DOI: 10.24435/materialscloud:dx-wc
title: Understanding the origin of superconducting dome in electron-doped MoS₂ monolayer

description: We investigate the superconducting properties of molybdenum disulphide (MoS₂) monolayer across a broad doping range, successfully recreating the so far unresolved superconducting dome. Our first-principles findings reveal several dynamically stable phases across the doping-dependent phase diagram. We observe a doping-induced increase in the superconducting transition temperature Tc, followed by a reduction in Tc due to the formation of charge density waves (CDWs), polaronic distortions, and structural transition from the H to the 1T′ phase. Our work reconciles various experimental observations of CDWs in MoS₂ with its doping-dependent superconducting dome structure, which occurs due to the 1×1 H to 2×2 CDW phase transition.
DOI: 10.24435/materialscloud:z1-aw
title: Understanding the origin of superconducting dome in electron-doped MoS₂ monolayer

description: We investigate the superconducting properties of molybdenum disulphide (MoS₂) monolayer across a broad doping range, successfully recreating the so far unresolved superconducting dome. Our first-principles findings reveal several dynamically stable phases across the doping-dependent phase diagram. We observe a doping-induced increase in the superconducting transition temperature Tc, followed by a reduction in Tc due to the formation of charge density waves (CDWs), polaronic distortions, and structural transition from the H to the 1T′ phase. Our work reconciles various experimental observations of CDWs in MoS₂ with its doping-dependent superconducting dome structure, which occurs due to the 1×1 H to 2×2 CDW phase transition.
DOI: 10.24435/materialscloud:zy-v1
title: Beyond-quasiparticles transport with vertex correction: self-consistent ladder formalism for electron-phonon interactions

description: This file contains all the data, as well as the code necessary to reproduce the results of Jae-Mo Lihm and Samuel Ponce, "Beyond-quasiparticles transport with vertex correction: self-consistent ladder formalism for electron-phonon interactions." We present a self-consistent many-body framework for computing phonon-limited electronic transport from first principles, incorporating both beyond-quasiparticle effects and vertex corrections. Using the recently developed first-principles \scGD method, we calculate spectral functions with nonperturbative effects such as broadening, satellites, and energy-dependent renormalization. We show that the \scGD spectral functions outperform one-shot \GD and cumulant approximations in model Hamiltonians and real materials, eliminating unphysical spectral kinks and correctly predicting the phonon emission continuum. Building on this, we introduce the self-consistent ladder formalism for transport, which captures vertex corrections due to electron-phonon interactions. This approach unifies and improves upon the two state-of-the-art approaches for first-principles phonon-limited transport: the bubble approximation and the Boltzmann transport equation. Moreover, as a charge-conserving approximation, it enables consistent calculations of the optical conductivity and dielectric function. We validate the developed method against numerically exact results for model Hamiltonians and apply it to real materials. Our results show quantitative agreement with the experimental dc conductivities in intrinsic semiconductors Si and ZnO and the SrVO$_3$ metal, as well as excellent agreement with the experimental THz optical and dielectric properties of Si and ZnO. This work unifies first-principles and many-body approaches for studying transport, opening new directions for applying many-body theory to materials with strong electron-phonon interactions.
DOI: 10.24435/materialscloud:2018.0016/v3
title: Data-driven design of metal-organic frameworks for wet flue gas CO2 capture

description: In this entry is a database of 324,426 hypothetical Metal-Organic Frameworks (MOFs) that were used in a study to screen potential carbon dioxide scrubbers.  Using a method to assemble these materials with topological blueprints, we only selected materials that could be accurately represented with the MEPO-QEq charge generation method. By ensuring that the electrostatic potential is accurately represented in these materials, screening for CO2 adsorption properties would result very few false positives/negatives. The atom-centered charges reported in the CIF file for each MOF were derived from the MEPO-QEq method, which can be found under the '_atom_type_partial_charge' column in each CIF file.

The relevant data for each MOF is reported in accompanying .csv files. Post-combustion flue gas was simulated at a temperature of both 298K and 0.15 bar CO2, and 313K and 0.15 bar CO2. Mixture adsorption was simulated with the conditions 298K and 0.15:0.85 CO2/N2 with a total pressure of 1 bar. The data file reports working capacities, which is the difference of adsorption of CO2 between two thermodynamic state points. The adsorption state point(s) are mentioned above, and two desorption values were simulated; 0.1 bar CO2 at 363K (vacuum swing adsorption) and 0.7 bar CO2 at 413K (temperature swing adsorption). The data presented in the main manuscript correspond to vacuum swing conditions.

Over 8,000 materials were selected for more refined simulations, including re-defining partial atomic charges with the REPEAT method, and more detailed simulations to obtain common chemical patterns surrounding CO2 binding sites (adsorbaphores). There is an additional .csv file with these refined calculations that accompany this entry titled 'top_MOFs_screening_data.csv'.
DOI: 10.24435/materialscloud:yd-cz
title: Data-intensive exploration of the photoelectrochemical responses of main-group metal sulfides

description: Materials that efficiently promote the thermodynamically uphill water-splitting reaction under solar illumination are essential for generating carbon-free ("green") hydrogen. Mapping out the combinatorial space of potential photocatalysts for this reaction can be expedited using data-intensive materials exploration. The calculated band gaps and band alignments can serve as key indicators and metrics to computationally screen photoactive materials. Ternary main-group metal sulfides containing p- and s-block elements represent a promising, albeit underexplored, class of photocatalysts. Here, we computationally screen 86 candidate ternary main-group metal sulfides containing p- and s-block elements. By validating electronic structure predictions against experimental band gaps and band edges for synthetically accessible materials, we propose eight potential photocatalysts. Using computed Pourbaix diagrams, we further narrowed the candidate pool to four materials based on the predicted aqueous stability. We then synthesized and characterized these four materials and experimentally screened them for photoresponsiveness under photocatalytically relevant conditions. We also characterized their experimental band gaps and band edge positions and compared them with computational predictions. Based on the experimental screening protocols, we identify MgIn₂S₄ and BaSn₂S₅ as photoresponsive materials with sufficient aqueous stability to be considered in greater depth as potential photocatalysts for overall water-splitting. This record contains the computational predictions for the four candidates discussed in our manuscript.
DOI: 10.24435/materialscloud:7y-gr
title: Data-intensive exploration of the photoelectrochemical responses of main-group metal sulfides

description: Materials that efficiently promote the thermodynamically uphill water-splitting reaction under solar illumination are essential for generating carbon-free ("green") hydrogen. Mapping out the combinatorial space of potential photocatalysts for this reaction can be expedited using data-intensive materials exploration. The calculated band gaps and band alignments can serve as key indicators and metrics to computationally screen photoactive materials. Ternary main-group metal sulfides containing p- and s-block elements represent a promising, albeit underexplored, class of photocatalysts. Here, we computationally screen 86 candidate ternary main-group metal sulfides containing p- and s-block elements. By validating electronic structure predictions against experimental band gaps and band edges for synthetically accessible materials, we propose eight potential photocatalysts. Using computed Pourbaix diagrams, we further narrowed the candidate pool to four materials based on the predicted aqueous stability. We then synthesized and characterized these four materials and experimentally screened them for photoresponsiveness under photocatalytically relevant conditions. We also characterized their experimental band gaps and band edge positions and compared them with computational predictions. Based on the experimental screening protocols, we identify MgIn₂S₄ and BaSn₂S₅ as photoresponsive materials with sufficient aqueous stability to be considered in greater depth as potential photocatalysts for overall water-splitting. This record contains the computational predictions for the four candidates discussed in our manuscript.
DOI: 10.24435/materialscloud:mk-40
title: Band alignments through quasiparticle self-consistent 𝐺𝑊 with efficient vertex corrections

description: Within many-body perturbation theory, we calculate band offsets for a set of epitaxial interfaces, including AlP/GaP, AlAs/GaAs, Ge/AlAs, Ge/GaAs, Ge/ZnSe, Si/GaP, ZnSe/GaAs, and CaF2/Si. We consider various quasiparticle self-consistent 𝐺⁡𝑊 schemes with or without including vertex functions. In particular, we consider two types of effective vertex functions complying with the Ward identity in the long range, one of which additionally carries a short-range part, which has been found to improve ionization potentials. The obtained band offsets correspond to model interface structures that match the experimental lattice parameters of the bulk components. Strain, zero-phonon renormalization, and spin-orbit coupling effects are properly accounted for. For the band offsets of the semiconductor-semiconductor interfaces, all the self-consistent 𝐺⁡𝑊 schemes yield similar mean absolute errors on the order of 0.2 eV. In the case of the CaF2/Si interface, the calculated band offsets show large indetermination spanning an interval up to 1 eV, the discrepancy with respect to experiment being correlated with the error by which the band gap of the insulator is described. Through 𝐺⁡𝑊 calculations for selected interface models, we further assess the effect of self-consistently updating the charge density. Our result support the practice of relying on semilocal or hybrid-functional schemes for determining the line-up potential.
DOI: 10.15468/dl.d8cksx
title: Occurrence Download

description: A dataset containing 145463 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Human Observation",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Issue is one of (Coordinate rounded, Country derived from coordinates, Continent derived from coordinates, The scientific name ID was not used in backbone matching, The taxon concept ID was not used in backbone matching, The taxon ID was not used in backbone matching, Elevation min max swapped)",
 "OccurrenceStatus is Present",
 "TaxonKey is Neophron percnopterus (Linnaeus, 1758)",
 "Year 1970-2025"
 ]
}

 The dataset includes 145463 records from 259 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0067088-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.qxfeyf
title: Occurrence Download

description: A dataset containing 90 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Brunfelsia latifolia (Pohl) Benth."
 ]
}

 The dataset includes 90 records from 29 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004455-160623103540712/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.tnfeef
title: Occurrence Download

description: A dataset containing 173 species occurrences available in GBIF matching the query:
{
 "and" : [
 "DatasetKey is Tejidos de árboles del bosque seco tropical de Colombia que cuentan con muestra de semillas"
 ]
}

 The dataset includes 173 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0039637-231002084531237/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.vwiilh
title: Occurrence Download

description: A dataset containing 2221 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Notholithocarpus Manos & al."
 ]
}

 The dataset includes 2221 records from 44 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004455-171025204727650/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.5ky4h9
title: Occurrence Download

description: A dataset containing 117 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((-116.14723 11.74421,-79.85277 11.74421,-79.85277 26.25579,-116.14723 26.25579,-116.14723 11.74421))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Salvia aspera M.Martens & Galeotti"
 ]
}

 The dataset includes 117 records from 19 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0032336-231002084531237/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.kjestk
title: Occurrence Download

description: A dataset containing 19670 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is North America",
 "Country is United States of America",
 "Geometry POLYGON((-128.55705 20.88775,-66.66013 20.88775,-66.66013 51.35461,-128.55705 51.35461,-128.55705 20.88775))",
 "OccurrenceStatus is Present",
 "PublishingOrg is 28eb1a3f-1c15-4a95-931a-4af90ecb574d",
 "TaxonKey is Didelphis virginiana Kerr, 1792"
 ]
}

 The dataset includes 19670 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0140874-230224095556074/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.jjgspc
title: Occurrence Download

description: A dataset containing 101 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Chironex fleckeri Southcott, 1956"
 ]
}

 The dataset includes 101 records from 14 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004455-171113114016250/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.glxwkp
title: Occurrence Download

description: A dataset containing 997 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON ((-127.265625 25.48295117535531, -127.265625 50.51342652633956, -92.10937499999999 50.51342652633956, -92.10937499999999 25.48295117535531, -127.265625 25.48295117535531))",
 "DatasetKey is iNaturalist Research-grade Observations",
 "HasCoordinate is true",
 "TaxonKey is Ursus americanus Pallas, 1780",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 997 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004455-171124123535762/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.vdc953
title: Occurrence Download

description: A dataset containing 2955 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is Change in aboveground biomass carbon stock following the establishment of exclosures on degraded lands in Tigray, Ethiopia"
 ]
}

 The dataset includes 2955 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0140877-230224095556074/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.wt3zv2
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Daphne sojakii Halda"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0022517-240314170635999/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ryecpz
title: Occurrence Download

description: A dataset containing 400 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Triatoma platensis Neiva, 1913",
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil)"
 ]
 }
 }
 ]
}

 The dataset includes 400 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0026069-231002084531237/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.b3ifuk
title: Occurrence Download

description: A dataset containing 115880 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Plantae",
 "Country is Canada",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 {
 "or" : [
 "BasisOfRecord is Human Observation",
 "BasisOfRecord is Literature Occurrence",
 "BasisOfRecord is Living Specimen",
 "BasisOfRecord is Observation",
 "BasisOfRecord is Material sample",
 "BasisOfRecord is Machine Observation",
 "BasisOfRecord is Unknown evidence"
 ]
 }
 ]
}

 The dataset includes 115880 records from 47 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004456-150410134957023/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.k99x3a
title: Occurrence Download

description: A dataset containing 931 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Capparis frondosa Jacq."
 ]
}

 The dataset includes 931 records from 72 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0032338-231002084531237/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.x2e2bh
title: Occurrence Download

description: A dataset containing 640267 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON ((2.479608666666667 32.097476, 2.479608666666667 49.184106666666665, -31.565747 49.184106666666665, -31.565747 32.097476, 2.479608666666667 32.097476))",
 "EventDate is 2021-01-01,2021-01-31"
 ]
}

 The dataset includes 640267 records from 302 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0032356-231002084531237/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.zvqwbk
title: Occurrence Download

description: A dataset containing 4661554 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is Geographically tagged INSDC sequences"
 ]
}

 The dataset includes 4661554 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0004456-150811131857512/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.5dyn8m
title: Occurrence Download

description: A dataset containing 2452 species occurrences available in GBIF matching the query:
{
 "and" : [
 "DatasetKey is Plantas de la expedición al Río Apaporis - Proyecto Colombia BIO"
 ]
}

 The dataset includes 2452 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0039642-231002084531237/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.