Research Data Leeds Repository

Data associated with “Ultrafast Photodissociation Dynamics of 2-Ethylpyrrole: Adding Insight to Experiment With Ab Initio Multiple Cloning”

Citation

Green, James and Makhov, Dmitry and Cole-Filipiak, Neil and Symonds, Christopher and Stavros, Vasilios and Shalashilin, Dmitrii (2019) Data associated with “Ultrafast Photodissociation Dynamics of 2-Ethylpyrrole: Adding Insight to Experiment With Ab Initio Multiple Cloning”. University of Leeds. [Dataset] https://doi.org/10.5518/548¹

Dataset description

Ab initio multiple cloning calculated and experimental total kinetic energy release spectra, dissociation times, velocity map images and electronic state populations for the ultrafast photodissociation of 2-ethylpyrrole.

Keywords:	nonadiabatic dynamics, quantum dynamics simulations, computational chemistry, ultrafast, pump probe experiments
Subjects:	F000 - Physical sciences > F100 - Chemistry > F170 - Physical chemistry2 F000 - Physical sciences > F300 - Physics > F340 - Mathematical & theoretical physics > F342 - Quantum mechanics3 F000 - Physical sciences > F300 - Physics > F340 - Mathematical & theoretical physics > F343 - Computational physics4
Divisions:	Faculty of Engineering and Physical Sciences > School of Chemistry5
Related resources:	Location Type https://doi.org/10.1039/C8CP06359A6 Publication https://eprints.whiterose.ac.uk/140658/7 Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	25 Jan 2019 13:45
URI:	https://archive.researchdata.leeds.ac.uk/id/eprint/4848
Additional details Additional details Creators or authors: Creators ORCID Other ID Email Primary affiliation Primary affiliation ID Primary affiliation ID type Secondary affiliation Secondary affiliation ID Secondary affiliation ID type Green, James https://orcid.org/0000-0002-5036-31049 University of Leeds https://ror.org/024mrxd33 ror Makhov, Dmitry https://orcid.org/0000-0003-1795-382010 University of Leeds https://ror.org/024mrxd33 ror University of Bristol https://ror.org/0524sp257 ror Cole-Filipiak, Neil https://orcid.org/0000-0002-3619-891511 University of Warwick https://ror.org/01a77tt86 ror Symonds, Christopher https://orcid.org/0000-0001-7952-380512 University of Leeds https://ror.org/024mrxd33 ror Stavros, Vasilios https://orcid.org/0000-0002-6828-958X13 University of Warwick https://ror.org/01a77tt86 ror Shalashilin, Dmitrii https://orcid.org/0000-0001-6104-127714 University of Leeds https://ror.org/024mrxd33 ror Type of data: Dataset Research funders: EPSRC, EPSRC, Leverhulme Trust, EPSRC, EPSRC Grant numbers: EP/N007549/1, EP/P021123/1, RPG-2015-190, EP/J007153/1, EP/N010825/1 Publication date: 2019 Resource language: English Metadata language: English Research project title: A fully quantum theory of ultrafast chemical dynamics, Chemistry and Mathematics in Phase Space (CHAMPS), Towards excited state dynamics in nucleosides, Ultrafast Spectroscopy of Advanced Materials at the University of Warwick Publisher: University of Leeds Contact email: j.a.green1@leeds.ac.uk15 Last Modified: 03 Sep 2024 11:53

Files

Documentation

ReadMe [16kB] 16 ReadMe [16kB] 17 ReadMe [16kB] 18 Security: Anyone File name: readme.pdf19 Content type: Documentation Mime-Type: application/pdf License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 16kB

Data

Data for Figure 1 [33kB] 20 Data for Figure 1 [33kB] 21 Data for Figure 1 [33kB] 22 Security: Anyone File name: fig1.tar.gz23 Content type: Data Description: Compressed directory containing Figures 1a and 1b, and the data associated with them Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 33kB

Data for Figure 2 [2MB] 24 Data for Figure 2 [2MB] 25 Data for Figure 2 [2MB] 26 Security: Anyone File name: fig2.tar.gz27 Content type: Data Description: Compressed directory containing Figures 2a, 2b, 2c and 2d, and the data associated with them Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 2MB

Data for Figure 3 [59kB] 28 Data for Figure 3 [59kB] 29 Data for Figure 3 [59kB] 30 Security: Anyone File name: fig3.tar.gz31 Content type: Data Description: Compressed directory containing Figures 3a, 3b and 3c, and the data associated with them Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 59kB

Data for Figure 4 [28kB] 32 Data for Figure 4 [28kB] 33 Data for Figure 4 [28kB] 34 Security: Anyone File name: fig4.tar.gz35 Content type: Data Description: Compressed directory containing Figure 4, and the data associated with it Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 28kB

Data for Figure S1 [13kB] 36 Data for Figure S1 [13kB] 37 Data for Figure S1 [13kB] 38 Security: Anyone File name: fig_s1.tar.gz39 Content type: Data Description: Compressed directory containing Figure S1, and the data associated with it Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 13kB

Data for Figure S2 [101kB] 40 Data for Figure S2 [101kB] 41 Data for Figure S2 [101kB] 42 Security: Anyone File name: fig_s2.tar.gz43 Content type: Data Description: Compressed directory containing Figures S2a and S2b, and the data associated with them Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 101kB

Data for 2-EP(S1) trajectories [6GB] 44 Data for 2-EP(S1) trajectories [6GB] 45 Data for 2-EP(S1) trajectories [6GB] 46 Security: Anyone File name: 2-EP_S1_1_traj.tar.gz47 Content type: Data Description: Compressed directory containing the data for half the 2-EP(S1) trajectories Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 6GB

Data for 2-EP(S1) trajectories [9GB] 48 Data for 2-EP(S1) trajectories [9GB] 49 Data for 2-EP(S1) trajectories [9GB] 50 Security: Anyone File name: 2-EP_S1_2_traj.tar.gz51 Content type: Data Description: Compressed directory containing the data for half the 2-EP(S1) trajectories Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 9GB

Data for 2-EP(S2) trajectories [5GB] 52 Data for 2-EP(S2) trajectories [5GB] 53 Data for 2-EP(S2) trajectories [5GB] 54 Security: Anyone File name: 2-EP_S2_1_traj.tar.gz55 Content type: Data Description: Compressed directory containing the data for half the 2-EP(S2) trajectories Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 5GB

Data for 2-EP(S2) trajectories [4GB] 56 Data for 2-EP(S2) trajectories [4GB] 57 Data for 2-EP(S2) trajectories [4GB] 58 Security: Anyone File name: 2-EP_S2_2_traj.tar.gz59 Content type: Data Description: Compressed directory containing the data for half the 2-EP(S2) trajectories Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 4GB

Data for 2-EP-d1(S1) trajectories [7GB] 60 Data for 2-EP-d1(S1) trajectories [7GB] 61 Data for 2-EP-d1(S1) trajectories [7GB] 62 Security: Anyone File name: 2-EPD_1_traj.tar.gz63 Content type: Data Description: Compressed directory containing the data for half the 2-EP-d1(S1) trajectories Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 7GB

Data for 2-EP-d1(S1) trajectories [6GB] 64 Data for 2-EP-d1(S1) trajectories [6GB] 65 Data for 2-EP-d1(S1) trajectories [6GB] 66 Security: Anyone File name: 2-EPD_2_traj.tar.gz67 Content type: Data Description: Compressed directory containing the data for half the 2-EP-d1(S1) trajectories Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 6GB

2-EP AIMC input file [8kB] 68 2-EP AIMC input file [8kB] 69 2-EP AIMC input file [8kB] 70 Security: Anyone File name: 2-EP.com71 Content type: Data Description: MOLPRO input file for the AIMC calculations License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 8kB

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