cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.22002/0anbd-egs30
title: BsubtilisMJ007

description: Bsubtilis MJ007, skinny Bacillus
description: <strong>Tilt Series Date:</strong> 2011-08-02</p>
<strong>Data Taken By:</strong> Elitza Tocheva</p>
<strong>Species / Specimen:</strong> Bacillus subtilis </p>
<strong>Strain:</strong> MJ007, ponA null</p>
<strong>Tilt Series Settings:</strong>  Single Axis, tilt range: (-60.0°, 60.0°), step: 1°, constant angular increment, dosage: 200.0 eV/Å²,  defocus: -10.0 μm,  magnification: 22500x. </p>
<strong>Acquisition Software:</strong> UCSF tomo</p>
<strong>Upload Method:</strong> uploadraptor</p>
<strong>Processing Software Used:</strong> Raptor</p>
<strong>Collaborators and Roles:</strong> strain from Kit Pogliano at UCSD</p>
<strong>Purification / Growth Conditions / Treatment:</strong> sporulation media</p>
<strong>Sample Preparation:</strong> quantifoil grid R2/2, 20nm gold, 100% humidity</p>
description: Files available via S3 at https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/etl2011-08-02-40/3dimage_24799/</p>mj007_30007_full.rec,  Reconstruction (Pixel Size 1.9 nm), 999.2 MB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/etl2011-08-02-40/3dimage_24799/mj007_30007_full.rec"
        > <i class="download icon"></i> Download </a></p>

        mj007_30007.mrc,  Tilt Series (Pixel Size 0.95 nm), 1.0 GB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/etl2011-08-02-40/rawdata/mj007_30007.mrc"
        > <i class="download icon"></i> Download </a></p>
DOI: 10.22002/4sbte-a9087
title: CB15N w/ methanol control

description: Raw data files of CB15N w/ methanol control
description: <strong>Tilt Series Date:</strong> 2009-10-10</p>
<strong>Data Taken By:</strong> Zhuo Li</p>
<strong>Species / Specimen:</strong> Caulobacter crescentus</p>
<strong>Strain:</strong> NA1000</p>
<strong>Tilt Series Settings:</strong>  Single Axis, tilt range: (-63.0°, 63.0°), step: 1°, constant angular increment, dosage: 190.0 eV/Å²,  defocus: -12.0 μm,  magnification: 18000x. </p>
<strong>Acquisition Software:</strong> Leginon</p>
<strong>Upload Method:</strong> webload</p>
<strong>Processing Software Used:</strong> RAPTOR, Peach, IMOD</p>
<strong>Collaborators and Roles:</strong> Experiments done by ZL.</p>
<strong>Purification / Growth Conditions / Treatment:</strong> Exponential phase in PYE</p>
<strong>Sample Preparation:</strong> Quantifoil R2/1 or R2/2, 10nm gold, 100% humidity</p>
description: Files available via S3 at https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/zla2009-10-10-60/rawdata/</p>09oct10b_WTCCmet_060.mrc,  Tilt Series (Pixel Size 1.192 nm), 1.1 GB  
        
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        > <i class="download icon"></i> Download </a></p>

        09oct10b_WTCCmet_060_part.rec,  Reconstruction (Pixel Size 2.384 nm), 471.9 MB  
        
<a role="button" class="ui compact mini button" href="https://sdsc.osn.xsede.org/ini210004tommorrell/tomography_archive/zla2009-10-10-60/3dimage_10038/09oct10b_WTCCmet_060_part.rec"
        > <i class="download icon"></i> Download </a></p>
DOI: 10.15468/dl.wjmq6d
title: Occurrence Download

description: A dataset containing 3046 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Sistrurus miliarius barbouri"
 ]
}

 The dataset includes 3046 records from 49 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0047543-250811113504898/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.wt6c4w
title: Occurrence Download

description: A dataset containing 25674 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Observation, Human Observation, Living Specimen, Occurrence evidence)",
 "Geometry POLYGON((-74.360 6.488,-73.443 6.488,-73.443 7.135,-74.360 7.135,-74.360 6.488))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is one of (Magnoliopsida, Pinopsida)",
 "Year 1990-2025"
 ]
}

 The dataset includes 25674 records from 15 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000784-250424135625364/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.xhhf2c
title: Occurrence Download

description: A dataset containing 648 species occurrences available in GBIF matching the query:
{
 "and" : [
 {
 "and" : [
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 }
 ]
 },
 "TaxonKey is Bembidion graphicum Casey, 1918",
 "Year is greater than or equal to 1950",
 {
 "or" : [
 "GadmGid is USA",
 "GadmGid is CAN",
 "GadmGid is MEX"
 ]
 }
 ]
}

 The dataset includes 648 records from 9 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0008810-250515123054153/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.yje7ry
title: Occurrence Download

description: A dataset containing 1 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Winteria Brauer, 1901",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "BasisOfRecord is one of (Specimen, Living Specimen, Observation, Human Observation, Machine Observation, Material sample, Literature Occurrence, Material citation, Occurrence evidence)",
 "Geometry POLYGON ((-8.8018 33.6743,-9.0352 33.4562,-9.0352 28.8496,-0.0352 28.8496,-0.0352 36.4794,-0.2209 36.3968,-1.3537 36.1876,-1.6551 35.769,-2.0234 35.5842,-2.5138 35.6803,-2.6212 36.2387,-2.9881 36.451,-3.4424 36.249,-3.506 35.7605,-4.4004 35.671,-4.7609 35.8337,-4.8512 36.1709,-5.2296 36.4083,-6.2415 36.1841,-7.168 34.4152,-8.8018 33.6743))"
 ]
}

 The dataset includes 1 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009028-250525065834625/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.65tysk
title: Occurrence Download

description: A dataset containing 1171455 species occurrences available in GBIF matching the query:
{
 "Geometry" : [
 "POLYGON ((83.59306 28.2685, 83.62348 28.27008, 83.66772 28.28168, 83.72872 28.41401, 83.96604 29.01361, 83.99251 29.09387, 83.98347 29.11282, 75.05402 34.4686, 74.56709 34.70786, 74.36288 34.79708, 73.64328 34.90521, 73.63354 34.90562, 73.62622 34.90348, 73.27934 34.77591, 73.2709 34.77239, 73.00135 34.53494, 72.99146 34.51265, 72.99078 34.50602, 72.99813 34.27727, 72.99855 34.27039, 73.00642 34.24922, 73.30433 33.91051, 73.32108 33.89672, 75.57605 32.07788, 77.0825 31.02355, 78.9081 30.00027, 83.09865 28.29428, 83.59306 28.2685))"
 ]
}

 The dataset includes 1171455 records from 523 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009134-250515123054153/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.6084/m9.figshare.29092319
title: Supporting data for the manuscript “Seasonal variation of phyllosphere microbial communities under warming

description: Supporting data for the manuscript “Seasonal variation of phyllosphere microbial communities under warming
DOI: 10.6084/m9.figshare.29092319.v2
title: Supporting data for the manuscript “Seasonal variation of phyllosphere microbial communities under warming

description: Supporting data for the manuscript “Seasonal variation of phyllosphere microbial communities under warming
DOI: 10.15468/dl.c6c2se
title: Occurrence Download

description: A dataset containing 2918011 species occurrences available in GBIF matching the query:
{
 "and" : [
 "DatasetKey is EOD – eBird Observation Dataset",
 "PublishingCountry is China"
 ]
}

 The dataset includes 2918011 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0009143-250515123054153/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.7910/dvn/elrfrz
title: Massachusetts Archives Collection. v.39-Judicial, 1658-1683. SC1/series 45X, Petition of William Russell

description: &lt;p&gt;Petition subject: Court cases &lt;/p&gt; &lt;p&gt;Original: &lt;a href="http://nrs.harvard.edu/urn-3:FHCL:13906007"&gt;http://nrs.harvard.edu/urn-3:FHCL:13906007&lt;/a&gt; &lt;/p&gt; &lt;p&gt;Date of creation: 1662 &lt;/p&gt; &lt;p&gt;Legislator, committee, or address that the petition was sent to: Several names from a committee &lt;/p&gt; &lt;p&gt;Selected signatures:&lt;ol&gt;&lt;li&gt;William Russell&lt;/li&gt;&lt;/ol&gt; &lt;/p&gt; &lt;p&gt;Actions taken on dates: 1662-03-13 &lt;/p&gt; &lt;p&gt;Legislative action: Committee reported on March 13, 1662 &lt;/p&gt; &lt;p&gt;Total signatures: 1 &lt;/p&gt; &lt;p&gt;Legislative action summary: Reported &lt;/p&gt; &lt;p&gt;Legal voter signatures (males not identified as non-legal): 1 &lt;/p&gt; &lt;p&gt;Female only signatures: No &lt;/p&gt; &lt;p&gt;Prayer format was &lt;a href="http://en.wikipedia.org/wiki/Printing"&gt;printed&lt;/a&gt; vs. &lt;a href="http://en.wikipedia.org/wiki/Manuscript"&gt;manuscript&lt;/a&gt;: Manuscript &lt;/p&gt; &lt;p&gt;Additional archivist notes: John Williams, fishing voyage, French, Samuel Hall of Salisbury, attorney &lt;/p&gt; &lt;p&gt;Location of the petition at the Massachusetts Archives of the Commonwealth: Massachusetts Archives volume 39, pages 167-168 &lt;/p&gt; &lt;p&gt;Acknowledgements: Supported by the National Endowment for the Humanities (PW-5105612), Massachusetts Archives of the Commonwealth, Radcliffe Institute for Advanced Study at Harvard University, Center for American Political Studies at Harvard University, Institutional Development Initiative at Harvard University, and Harvard University Library.&lt;/p&gt;
DOI: 10.7910/dvn/dyl2b1
title: Replication Data for: Homogeneity in Housing Development: Benefits for Investors Over Residents

description: Matlab codes to reproduce the results of the model section.
DOI: 10.7910/dvn/bpj4n9
title: The Field (California) Poll 02-03
DOI: 10.7910/dvn/elkttr
title: MI-B dataset of the BCI competition WRCC2024

description: EEG dataset from the triple categorized MI-BCI of left and right hand and biped, with some data from stroke patients (number unknown) and some data from healthy individuals.
DOI: 10.7910/dvn/braph
title: House Unpassed Legislation 1839, Docket 623, SC1/series 230, Petition of Harriet W. Goodman

description: &lt;p&gt;Petition subject: To abolish slavery in Washington D.C. &lt;/p&gt; &lt;p&gt;Original: &lt;a href="http://nrs.harvard.edu/urn-3:FHCL:10935290"&gt;http://nrs.harvard.edu/urn-3:FHCL:10935290&lt;/a&gt; &lt;/p&gt; &lt;p&gt;Date of creation: (unknown) &lt;/p&gt; &lt;p&gt;Petition location: Dracut &lt;/p&gt; &lt;p&gt;Legislator, committee, or address that the petition was sent to: Reverend E. Goodman; Samuel Fox, Dracut &lt;/p&gt; &lt;p&gt;Selected signatures:&lt;ol&gt;&lt;li&gt;Harriet W. Goodman&lt;/li&gt;&lt;li&gt;Clarrissa F. Bradley&lt;/li&gt;&lt;li&gt;Laura Harris&lt;/li&gt;&lt;/ol&gt; &lt;/p&gt; &lt;p&gt;Legislative action: Tabeled &lt;/p&gt; &lt;p&gt;Total signatures: 68 &lt;/p&gt; &lt;p&gt;Legislative action summary: Tabeled &lt;/p&gt; &lt;p&gt;Female signatures: 68 &lt;/p&gt; &lt;p&gt;Female only signatures: Yes &lt;/p&gt; &lt;p&gt;Identifications of signatories: undersigned, [females], ["ladies"] &lt;/p&gt; &lt;p&gt;Prayer format was &lt;a href="http://en.wikipedia.org/wiki/Printing"&gt;printed&lt;/a&gt; vs. &lt;a href="http://en.wikipedia.org/wiki/Manuscript"&gt;manuscript&lt;/a&gt;: Printed &lt;/p&gt; &lt;p&gt;Additional non-petition or unrelated documents available at archive: no additional documents &lt;/p&gt; &lt;p&gt;Additional archivist notes: "Weymouth, August 2" on back &lt;/p&gt; &lt;p&gt;Location of the petition at the Massachusetts Archives of the Commonwealth: House Unpassed 1839, Docket 623 &lt;/p&gt; &lt;p&gt;Acknowledgements: Supported by the National Endowment for the Humanities (PW-5105612), Massachusetts Archives of the Commonwealth, Radcliffe Institute for Advanced Study at Harvard University, Center for American Political Studies at Harvard University, Institutional Development Initiative at Harvard University, and Harvard University Library.&lt;/p&gt;
DOI: 10.7910/dvn/ozewvw
title: Oleoduct
DOI: 10.7910/dvn/7swso
title: House Unpassed Legislation 1838, Docket 450, SC1/series 230, Petition of Gilman Parker

description: &lt;p&gt;Petition subject: Against the resolutions of the slave-holding states &lt;/p&gt; &lt;p&gt;Original: &lt;a href="http://nrs.harvard.edu/urn-3:FHCL:10956324"&gt;http://nrs.harvard.edu/urn-3:FHCL:10956324&lt;/a&gt; &lt;/p&gt; &lt;p&gt;Date of creation: (unknown) &lt;/p&gt; &lt;p&gt;Petition location: Haverhill, Bradford &lt;/p&gt; &lt;p&gt;Legislator, committee, or address that the petition was sent to: Nathan Webster, Haverhill &lt;/p&gt; &lt;p&gt;Selected signatures:&lt;ol&gt;&lt;li&gt;Gilman Parker&lt;/li&gt;&lt;li&gt;George Appleton&lt;/li&gt;&lt;li&gt;Elisha Hutchinson&lt;/li&gt;&lt;/ol&gt; &lt;/p&gt; &lt;p&gt;Total signatures: 104 &lt;/p&gt; &lt;p&gt;Legal voter signatures (males not identified as non-legal): 104 &lt;/p&gt; &lt;p&gt;Female only signatures: No &lt;/p&gt; &lt;p&gt;Identifications of signatories: citizens, ["inhabitants"] &lt;/p&gt; &lt;p&gt;Prayer format was &lt;a href="http://en.wikipedia.org/wiki/Printing"&gt;printed&lt;/a&gt; vs. &lt;a href="http://en.wikipedia.org/wiki/Manuscript"&gt;manuscript&lt;/a&gt;: Printed &lt;/p&gt; &lt;p&gt;Additional non-petition or unrelated documents available at archive: no additional documents &lt;/p&gt; &lt;p&gt;Location of the petition at the Massachusetts Archives of the Commonwealth: House Unpassed 1838, Docket 450 &lt;/p&gt; &lt;p&gt;Acknowledgements: Supported by the National Endowment for the Humanities (PW-5105612), Massachusetts Archives of the Commonwealth, Radcliffe Institute for Advanced Study at Harvard University, Center for American Political Studies at Harvard University, Institutional Development Initiative at Harvard University, and Harvard University Library.&lt;/p&gt;
DOI: 10.7910/dvn/odjgsd
title: Replication data for: Does Remaining Independent Create a Winning Strategy?

description: This paper examines the magnitude of companies that decide to remain independent versus strategically aligned with other companies through patents collaboration in the LCD and plasma TV industry from 1964-2003. Firms will invest in profitable technologies; however, sometimes firms will invest in losing technologies and will remain connected even when there are signs of negative impacts on revenue. Some organization will attempt to mitigate risk by investing in both LCD and plasma TV technologies, while others will enter the market after a position has been established. This paper shows that the author's original treatment of patents that have multiple assignees may lead to an endogenous result. Instead, we analyze firms that have no alliance in their patent creation and find that they tend to be even more effective than firms in the original dataset. Our findings provide an early indication that working alone is better than working together in gaining expertise in an emerging market.
DOI: 10.7910/dvn/izisl8
title: Wright Casebook Edited; Docketed Case: 82-1879
DOI: 10.7910/dvn/iqnnnr
title: Wright Files I-Z Edited; Docketed Case: 18067
DOI: 10.7910/dvn/odk04n
title: Replication Data for: Patriotism as a predictor of civic and student activity

description: In many post-communist countries, the concept of patriotism is used instrumentally in populist discourses. It is rarely the subject of a substantive public debate, in which symbolic elites would be able to openly discuss and negotiate the scope of its meaning in front of an interested audience. A long-term plan to shape constructive civil attitudes gives way to the pressure of being effective in current politics. The author proposes to look at the category of patriotism in a socially useful way and to treat it as an important factor in the process of building a civil society. The young generation can play a significant role in this process. Poland seems to be an interesting case for the analysis of this research problem. The article has two objectives. The descriptive objective is to present the author’s research data on a sense and understanding of patriotism among Polish students. Its aim is to describe the prevailing pattern of patriotic attitudes and ideas about patriotism as shared by students. The explanatory objective of this article is to answer the question about the constructive potential of patriotism: whether and to what extent it is an important determinant of civic and student activity. The results obtained should lead to practical conclusions that may be useful for various social institutions which are interested in releasing the positive energy of citizens and orienting them to functional goals, i.e. the education system, as well as for political institutions that design and implement elements of the so-called youth policy.
DOI: 10.7910/dvn/d7o1r
title: House Unpassed Legislation 1849, Docket 2318A, SC1/series 230, Petition of John Rich

description: &lt;p&gt;Petition subject: Abolition of capital punishment &lt;/p&gt; &lt;p&gt;Original: &lt;a href="http://nrs.harvard.edu/urn-3:FHCL:13481495"&gt;http://nrs.harvard.edu/urn-3:FHCL:13481495&lt;/a&gt; &lt;/p&gt; &lt;p&gt;Date of creation: (unknown) &lt;/p&gt; &lt;p&gt;Petition location: Hatfield &lt;/p&gt; &lt;p&gt;Legislator, committee, or address that the petition was sent to: George W. Greene, Milton; commmittee on the subject &lt;/p&gt; &lt;p&gt;Selected signatures:&lt;ol&gt;&lt;li&gt;John Rich&lt;/li&gt;&lt;li&gt;Joel Flagg&lt;/li&gt;&lt;li&gt;Erustus Dickinson&lt;/li&gt;&lt;li&gt;Delight Flagg&lt;/li&gt;&lt;li&gt;Elizabeth Dickinson&lt;/li&gt;&lt;/ol&gt; &lt;/p&gt; &lt;p&gt;Actions taken on dates: 1849-02-23,1849-02-24 &lt;/p&gt; &lt;p&gt;Legislative action: Received in the House on February 23, 1849 and referred to the committee on the subject and sent for concurrence and received in the Senate on February 24, 1849 and concurred &lt;/p&gt; &lt;p&gt;Total signatures: 69 &lt;/p&gt; &lt;p&gt;Legislative action summary: Received, referred, sent, received, concurred &lt;/p&gt; &lt;p&gt;Legal voter signatures (males not identified as non-legal): 32 &lt;/p&gt; &lt;p&gt;Female signatures: 31 &lt;/p&gt; &lt;p&gt;Other male signatures: 4 &lt;/p&gt; &lt;p&gt;Unidentified signatures: 2 &lt;/p&gt; &lt;p&gt;Female only signatures: No &lt;/p&gt; &lt;p&gt;Identifications of signatories: inhabitants, legal voters, women and others, [females], [other males], ["others"] &lt;/p&gt; &lt;p&gt;Prayer format was &lt;a href="http://en.wikipedia.org/wiki/Printing"&gt;printed&lt;/a&gt; vs. &lt;a href="http://en.wikipedia.org/wiki/Manuscript"&gt;manuscript&lt;/a&gt;: Printed &lt;/p&gt; &lt;p&gt;Signatory column format: column separated &lt;/p&gt; &lt;p&gt;Additional non-petition or unrelated documents available at archive: no additional documents &lt;/p&gt; &lt;p&gt;Location of the petition at the Massachusetts Archives of the Commonwealth: House Unpassed 1849, Docket 2318A &lt;/p&gt; &lt;p&gt;Acknowledgements: Supported by the National Endowment for the Humanities (PW-5105612), Massachusetts Archives of the Commonwealth, Radcliffe Institute for Advanced Study at Harvard University, Center for American Political Studies at Harvard University, Institutional Development Initiative at Harvard University, and Harvard University Library.&lt;/p&gt;
DOI: 10.7910/dvn/bosjrc
title: Agroindustrial 2
DOI: 10.7910/dvn/jlsnk6
title: eVolver

description: Libraries, datasets, benchmarks, and other files for &lt;i&gt;e&lt;/i&gt;Volver
DOI: 10.7910/dvn/oysrdp
title: Daily Mean Pressure and Temperature for the Surface of Mars from MSL/REMS

description: MSL/REMS data are freely available on the Planetary Data System within six months after receipt on Earth. In particular, REMS data are obtained from the RDRs product. Note that on the PDS and for the REMS instrument, 1Hz measurements of every quantity (UV fluxes, pressure, temp, etc) is available. Here we provide processed data in which daily averages are derived from the higher resolution data. 

Additional information regarding the methods used to generate this data can be found from:
Martínez, G. M., et al. (2017), The Modern Near-Surface Martian Climate: A Review of In-situ Meteorological Data from Viking to Curiosity, Space Sci. Rev., 212(1), 295-338, doi:10.1007/s11214-017-0360-x.
DOI: 10.7910/dvn/jicfxc
title: Wright Casebook Edited; Docketed Case: 81-1568
DOI: 10.17028/rd.lboro.19722937
title: Computational Research Data for "Mechanistic Insight into Palladium-Catalyzed Asymmetric Alkylation of Indoles with Diazoesters Employing Bipyridine-<i>N</i>,<i>N’</i>-dioxides as Chiral Controllers"

description: Research data underlying the manuscript "Mechanistic Insight into Palladium-Catalyzed Asymmetric Alkylation of Indoles with Diazoesters Employing Bipyridine-<i>N</i>,<i>N’</i>-dioxides as Chiral Controllers" by Yasuaki Fukazawa, Vladimir Yu. Vaganov, Julia V. Burykina, Artem N. Fakhrutdinov, Ruslan I. Safiullin, Felix Plasser, Aleksandr E. Rubtsov, Valentine P. Ananikov, Andrei V. Malkov.Content (names of folders and files are given in <b>bold face</b>)Data underlying the computations presented in Figure 3 of the manuscript following the <b>S-path</b> and <b>R-path</b> leading to the S and R products, respectively. These contain subfolders for each intermediate and transition state as defined in the text.Individual folders contain:- <b>final.xyz</b>: Optimised geometry- <b>OPT/qchem.[in/out]</b>: Q-Chem input and output files for optimisation- <b>DCM/qchem.[in/out]</b>: Q-Chem input and output files for single-point solvation in dichloromethane (def2-SVP basis)- <b>DCM-T/qchem.[in/out]</b>: Q-Chem input and output files for single-point solvation in dichloromethane (def2-TZVP basis)- <b>Freq/qchem.[in/out]</b>: Q-Chem input and output files for vibrational analysis
DOI: 10.17028/rd.lboro.19722937.v1
title: Computational Research Data for "Bipyridine-N,N’-dioxides as competent ligands for Pd-catalyzed asymmetric alkylation of indoles with diazoesters"

description: Research data underlying the manuscript "Bipyridine-<em>N,N’</em>-dioxides as competent ligands for Pd-catalyzed asymmetric alkylation of indoles with diazoesters " by  Yasuaki Fukazawa, Julia V. Burykina, Artem N. Fakhrutdinov, Vladimir Yu. Vaganov, Ruslan I. Safiullin, Felix Plasser, Aleksandr E. Rubtsov, Valentine P. Ananikov, and Andrei V. Malkov.
<br>
Content (names of folders and files are given in <strong>bold face</strong>)
Data underlying the computations presented in Figure 3 of the manuscript following the <strong>S-path</strong> and <strong>R-path</strong> leading to the S and R products, respectively. These contain subfolders for each intermediate and transition state as defined in the text.
Individual folders contain:
- <strong>final.xyz</strong>: Optimised geometry
- <strong>OPT/qchem.[in/out]</strong>: Q-Chem input and output files for optimisation
- <strong>DCM/qchem.[in/out]</strong>: Q-Chem input and output files for single-point solvation in dichloromethane
- <strong>Freq/qchem.[in/out]</strong>: Q-Chem input and output files for vibrational analysis