cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.25582/data.2023-12.2986153/2490552
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986155/2490553
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986157/2490554
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986158/2490555
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986160/2490556
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986161/2490557
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986162/2490558
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986164/2490559
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986165/2490560
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986167/2490561
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986169/2490562
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986170/2490563
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986175/2490564
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986185/2490565
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986195/2490566
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986197/2490567
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986199/2490568
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986202/2490569
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986204/2490570
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986218/2490571
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986233/2490572
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986247/2490573
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986260/2490574
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986276/2490575
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986291/2490576
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986304/2490577
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986317/2490578
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986332/2490579
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986343/2490580
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986363/2490581
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986374/2490582
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986393/2490583
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986411/2490584
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986421/2490585
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986432/2490586
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986435/2490587
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986437/2490588
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2986443/2490589
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988018/2490590
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988019/2490591
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988020/2490592
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988021/2490593
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988022/2490594
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988023/2490595
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988024/2490596
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988025/2490597
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988026/2490598
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988027/2490599
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988028/2490600
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988029/2490601
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988030/2490602
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988031/2490603
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988033/2490604
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988034/2490605
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988035/2490606
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988036/2490607
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988037/2490608
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988038/2490609
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988040/2490610
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988041/2490611
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988042/2490612
title: Data for EMSL Project 51899 from December 2023
DOI: 10.25582/data.2023-12.2988043/2490613
title: Data for EMSL Project 51899 from December 2023
DOI: 10.15468/dl.vzeku9
title: Occurrence Download

description: A dataset containing 173 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "Country is Canada",
 "TaxonKey is Cantharellus enelensis Voitk, Thorn, Lebeuf & J.I.Kim",
 "DecimalLongitude is -79.3439314990000071,-63.9999979090000011",
 "DecimalLatitude is 45.0000682390000009, 50.0000022050000013"
 ]
}

 The dataset includes 173 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0056321-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.25582/data.2023-12.2988045/2490614
title: Data for EMSL Project 51899 from December 2023
DOI: 10.15468/dl.hqz6nh
title: Occurrence Download

description: A dataset containing 1501 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Lampropeltis polyzona"
 ]
}

 The dataset includes 1501 records from 68 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008674-260129131611470/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.b6h9u6
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (, , , , , , , , , , , , , , , , , Lamniformes, , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , )",
 "BasisOfRecord is one of (Specimen, Human Observation, Observation, Living Specimen, Machine Observation, Literature Occurrence)",
 "Geometry POLYGON((109.630957 19.966667,110.78571 19.966667,110.78571 21.783333,109.630957 21.783333,109.630957 19.966667))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008677-260129131611470/datasets/export for details.
DOI: 10.25549/inscriptifact-ouc112034418
title: Cuneiform Tablet 1913.14.1675, Spurlock 1913.14.1675

description: [Text Description:] Administrative tablet ❧ [Text or Publication Number Note:] Spurlock 1913.14.1675; CDLI P421526 ❧ [Medium:] Clay ❧ [Script Note:] Non-Alphabetic Cuneiform ❧ [Physical Object Description:] Yellowish White (10YR 9/1.5) Pale Yellowish Pink (5YR 8.5/1.5) Moderate Yellowish Pink (5YR 7.5/3.5) ❧ [Physical Object Note:] 10.2 x 6.6 x 2.9 cm (217 g)
DOI: 10.15468/dl.7gppkn
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Rhopalosiphoninus tiliae (Matsumura, 1918)",
 "HasCoordinate is true",
 "Country is Japan",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0211838-220831081235567/datasets/export for details.
DOI: 10.15468/dl.rfyyb2
title: Occurrence Download

description: A dataset containing 677 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((-19.21930 36.80365,64.21930 36.80365,64.21930 70.19635,-19.21930 70.19635,-19.21930 36.80365))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Cucujus cinnaberinus (Scopoli, 1763)",
 "Year 1980-2020"
 ]
}

 The dataset includes 677 records from 21 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0057956-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.18419/darus-3360/9
title: one electron reduced species + TFA.jpg

description: :unav
DOI: 10.15468/dl.dmpgz8
title: Occurrence Download

description: A dataset containing 147161 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Micropterus salmoides (Lacepède, 1802)"
 ]
}

 The dataset includes 147161 records from 271 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0410636-210914110416597/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.18419/darus-3360/10
title: DPV_Cu_monomer.opju

description: :unav
DOI: 10.18419/darus-3360/35
title: Cu-monomer-exp&sim.tif

description: :unav
DOI: 10.15468/dl.6zqbvf
title: Occurrence Download

description: A dataset containing 33694 species occurrences available in GBIF matching the query:
{
 "and" : [
 {
 "or" : [
 "TaxonKey is Acer rubrum L."
 ]
 },
 "HasCoordinate is TRUE",
 "Year is greater than or equal to 2010",
 "Year is less than or equal to 2020",
 "DecimalLatitude is greater than or equal to 22.339412732063565",
 "DecimalLatitude is less than or equal to 56.47802094128505",
 "DecimalLongitude is greater than or equal to -89.38477198181909",
 "DecimalLongitude is less than or equal to -51.77540380141015",
 "OccurrenceStatus is Present"
 ]
}

 The dataset includes 33694 records from 71 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0250824-230224095556074/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.at6rfe
title: Occurrence Download

description: A dataset containing 13148 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Specimen",
 "TaxonKey is Bryum argenteum Hedw."
 ]
}

 The dataset includes 13148 records from 182 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0057994-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.18419/darus-3360/17
title: icat vs scan rate.jpg

description: :unav
DOI: 10.18419/darus-3360/19
title: red2_chemical and electrochemical_KC8.jpg

description: :unav
DOI: 10.25549/inscriptifact-ouc112034345
title: Cuneiform Tablet 1913.14.1675, Spurlock 1913.14.1675

description: [Text Description:] Administrative tablet ❧ [Text or Publication Number Note:] Spurlock 1913.14.1675; CDLI P421526 ❧ [Medium:] Clay ❧ [Script Note:] Non-Alphabetic Cuneiform ❧ [Physical Object Description:] Yellowish White (10YR 9/1.5) Pale Yellowish Pink (5YR 8.5/1.5) Moderate Yellowish Pink (5YR 7.5/3.5) ❧ [Physical Object Note:] 10.2 x 6.6 x 2.9 cm (217 g)
DOI: 10.15468/dl.54z49w
title: Occurrence Download

description: A dataset containing 36010 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is Wild bees of Chile - The PUCV collection"
 ]
}

 The dataset includes 36010 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0256324-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.6n977p
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Macrosiphoniella oblonga (Mordvilko, 1901)",
 "HasCoordinate is true",
 "Country is Japan",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0211842-220831081235567/datasets/export for details.
DOI: 10.18419/darus-3360/24
title: Cu-monomer.tif

description: :unav
DOI: 10.15468/dl.9mxew9
title: Occurrence Download

description: A dataset listing the 116 species recorded in GBIF matching the query:
{
 "and" : [
 {
 "or" : [
 "BasisOfRecord is Human Observation",
 "BasisOfRecord is Unknown evidence",
 "BasisOfRecord is Machine Observation",
 "BasisOfRecord is Literature Occurrence",
 "BasisOfRecord is Specimen"
 ]
 },
 "Geometry POLYGON ((19.40908001811719 -32.33831004420687, 19.610870033855548 -32.33831004420687, 19.610870033855548 -32.144099971636464, 19.40908001811719 -32.144099971636464, 19.40908001811719 -32.33831004420687))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "License is CC-BY 4.0",
 "OccurrenceStatus is Present"
 ]
}

 The dataset's 116 records were derived from 10 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0250831-230224095556074/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.gyg9vt
title: Occurrence Download

description: A dataset containing 7641 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Specimen",
 "TaxonKey is Tetraphis pellucida Hedw."
 ]
}

 The dataset includes 7641 records from 116 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0057958-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.18419/darus-3360/15
title: icat-ip versus TFA.jpg

description: :unav
DOI: 10.18419/darus-3360/18
title: Additional Material.pdf

description: :unav
DOI: 10.25549/inscriptifact-ouc112034346
title: Cuneiform Tablet 1913.14.1675, Spurlock 1913.14.1675

description: [Text Description:] Administrative tablet ❧ [Text or Publication Number Note:] Spurlock 1913.14.1675; CDLI P421526 ❧ [Medium:] Clay ❧ [Script Note:] Non-Alphabetic Cuneiform ❧ [Physical Object Description:] Yellowish White (10YR 9/1.5) Pale Yellowish Pink (5YR 8.5/1.5) Moderate Yellowish Pink (5YR 7.5/3.5) ❧ [Physical Object Note:] 10.2 x 6.6 x 2.9 cm (217 g)
DOI: 10.15468/dl.ksv2k9
title: Occurrence Download

description: A dataset containing 28 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Placospongia intermedia Sollas, 1888"
 ]
}

 The dataset includes 28 records from 13 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0001581-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.9a638t
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Eumyzus gallicola Takahashi, 1963",
 "HasCoordinate is true",
 "Country is Japan",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0211852-220831081235567/datasets/export for details.
DOI: 10.18419/darus-3360/20
title: CV-mono&fused-full_combined.jpg

description: :unav
DOI: 10.25549/inscriptifact-ouc112032872
title: Cuneiform Tablet 1913.14.1672, Spurlock 1913.14.1672

description: [Text Description:] Administrative tablet ❧ [Text or Publication Number Note:] Spurlock 1913.14.1672; CDLI P421523 ❧ [Medium:] Clay ❧ [Script Note:] Non-Alphabetic Cuneiform ❧ [Physical Object Description:] Yellowish White (10YR 9/1.5) ❧ [Physical Object Note:] 5.9 x 3.9 x 1.9 cm (47 g)
DOI: 10.18419/darus-3360/22
title: sar216b.cif

description: :unav
DOI: 10.15468/dl.fmgskf
title: Occurrence Download

description: A dataset containing 0 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Macrosiphoniella hikosanensis",
 "HasCoordinate is true",
 "Country is Japan",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 0 records from 0 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0211844-220831081235567/datasets/export for details.
DOI: 10.18419/darus-3360/67
title: FE and TON comparison.opju

description: :unav
DOI: 10.25549/inscriptifact-ouc112032960
title: Cuneiform Tablet 1913.14.1672, Spurlock 1913.14.1672

description: [Text Description:] Administrative tablet ❧ [Text or Publication Number Note:] Spurlock 1913.14.1672; CDLI P421523 ❧ [Medium:] Clay ❧ [Script Note:] Non-Alphabetic Cuneiform ❧ [Physical Object Description:] Yellowish White (10YR 9/1.5) ❧ [Physical Object Note:] 5.9 x 3.9 x 1.9 cm (47 g)
DOI: 10.15468/dl.2mtmsr
title: Occurrence Download

description: A dataset containing 21998383 species occurrences available in GBIF matching the query:
(Query is too complex. Can be viewed on the landing page)

 The dataset includes 21998383 records from 4178 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0058017-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.5fhebh
title: Occurrence Download

description: A dataset containing 245806 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is one of (North America, Asia)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is Cornus"
 ]
}

 The dataset includes 245806 records from 612 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006439-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.17475152
title: Dantari Hill, Mirzapur, Uttar Pradesh, India (Complete Dataset of Rock Art)
DOI: 10.5281/zenodo.17475153
title: Dantari Hill, Mirzapur, Uttar Pradesh, India (Complete Dataset of Rock Art)
DOI: 10.17630/25f5d93d-96fb-4569-b7f1-215aa6075dc8
title: Irredundant bases for finite almost simple groups (Lean code)

description: This is the Lean code accompanying Peiran Wu's PhD thesis "Irredundant bases for finite almost simple groups".
The code formalises Lemma 3.15 as "mlii_eq_of_subsingleton_fixedPoints_stabilizer", which states the exact maximum irredundant base size of a wreath product H wr K in faithful product action, provided each point stabiliser in H has a single fixed point.
DOI: 10.15468/dl.nd6hbp
title: Occurrence Download

description: A dataset containing 70076 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Narcissus pseudonarcissus"
 ]
}

 The dataset includes 70076 records from 1029 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006462-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.17474890
title: Dantari Hill, Mirzapur, Uttar Pradesh, India(Microlithic Dataset complete)
DOI: 10.5281/zenodo.17474889
title: Dantari Hill, Mirzapur, Uttar Pradesh, India(Microlithic Dataset complete)
DOI: 10.17909/e50n-4y96
title: Data from A JWST Transit of a Jupiter Analog
DOI: 10.5281/zenodo.15181771
title: Polinequal, online population survey GB, 2024, heuristics of economic inequality

description: This dataset contains answers, limited to 50 words, to the open question of what the respondents think about when thinking about income inequality (N=1,500) or wealth inequality (N=,1500).
DOI: 10.5281/zenodo.15181770
title: Polinequal, online population survey GB, 2024, heuristics of economic inequality

description: This dataset contains answers, limited to 50 words, to the open question of what the respondents think about when thinking about income inequality (N=1,500) or wealth inequality (N=,1500).
DOI: 10.5281/zenodo.15044957
title: Supplementary Dataset: DFT Calculations for Spin-Spin Coupling of Amino Acids

description: Supplementary Dataset.



Input and output (log) files for all calculations done including ORCA, TURBOMOLE, ReSpect, Simpson, CREST, CENSO

Pyhton scripts and Jupyter Notebooks used for the analysis of the raw data.

Coord-Files and XYZ-files of DFT optimized (PW6B95/def2-TZVP/SMD(Water)) structures of 20 standard amino acids (L) and their mirrored structure (enantiomer (D)).

XLSX-file containing all SSCC calculated in TURBOMOLE using different Methods. 

XLSX-file containing all chemical shielding tensors using TURBOMOLE

ORCA input and output for SSCC calculation at BP/TZVP/CPCM(water) level of theory using the structures published in (https://doi.org/10.1038/s41467-024-49966-8)

Data for Conformational Sampling

Data for Chapter SI 7: Python mirror script with 14 decimal places, higher accuracy D-amino acids strucutres and J-Couplings of D-Ser with higher accuracy strucutre
DOI: 10.5281/zenodo.17466738
title: Supplementary Dataset: DFT Calculations for Spin-Spin Coupling of Amino Acids

description: Supplementary Dataset.



Input and output (log) files for all calculations done including ORCA, TURBOMOLE, ReSpect, Simpson, CREST, CENSO

Pyhton scripts and Jupyter Notebooks used for the analysis of the raw data.

Coord-Files and XYZ-files of DFT optimized (PW6B95/def2-TZVP/SMD(Water)) structures of 20 standard amino acids (L) and their mirrored structure (enantiomer (D)).

XLSX-file containing all SSCC calculated in TURBOMOLE using different Methods. 

XLSX-file containing all chemical shielding tensors using TURBOMOLE

ORCA input and output for SSCC calculation at BP/TZVP/CPCM(water) level of theory using the structures published in (https://doi.org/10.1038/s41467-024-49966-8)

Data for Conformational Sampling

Data for Chapter SI 7: Python mirror script with 14 decimal places, higher accuracy D-amino acids strucutres and J-Couplings of D-Ser with higher accuracy strucutre
DOI: 10.5281/zenodo.17475049
title: Data and codes for "Global extinction events and persistent age-dependency in sharks and rays over the past 145 million years"

description: This repository contains the data and codes used to carry out analyses and to create figures for the journal article titled Global extinction events and persistent age-dependency in sharks and rays over the past 145 million years, published in Proceedings of the Royal Society B.