Research Data Leeds Repository

Data associated with 'Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging'

Citation

Makhov, Dmitry and Saita, Kenichiro and Martinez, Todd and Shalashilin, Dmitrii (2018) Data associated with 'Ab initio multiple cloning simulations of pyrrole photodissociation: TKER spectra and velocity map imaging'. University of Leeds. [Dataset] https://doi.org/10.5518/425¹

Dataset description

Data for 3 figures (including original matlab files) and raw calculations data.

Keywords:	nonadiabatic dynamics; quantum dynamics simulations
Subjects:	F000 - Physical sciences > F100 - Chemistry > F170 - Physical chemistry2
Divisions:	Faculty of Engineering and Physical Sciences > School of Chemistry3
Related resources:	Location Type https://doi.org/10.1039/C4CP04571H4 Publication https://eprints.whiterose.ac.uk/88794/5 Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	19 Oct 2018 15:35
URI:	https://archive.researchdata.leeds.ac.uk/id/eprint/4376
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 Makhov, Dmitry https://orcid.org/0000-0003-1795-38207 University of Leeds https://ror.org/024mrxd33 ror Saita, Kenichiro https://orcid.org/0000-0001-7705-58338 University of Leeds https://ror.org/024mrxd33 ror Martinez, Todd https://orcid.org/0000-0002-4798-89479 Stanford University https://ror.org/00f54p054 ror Shalashilin, Dmitrii https://orcid.org/0000-0001-6104-127710 University of Leeds https://ror.org/024mrxd33 ror Type of data: Dataset Research funders: EPSRC, EPSRC, NSF Grant numbers: EP/I014500/1, EP/J001481/1, CHE-11-24515 Publication date: 2018 Resource language: English Metadata language: English Research project title: Quantum simulations of ultrafast photodynamics with the novel Multi-Configurational Ehrenfest technique, International Collaboration in Chemistry: New First Principles Methods for Nonadiabatic Dynamics Publisher: University of Leeds Contact email: D.Makhov@leeds.ac.uk11 Last Modified: 11 Oct 2024 13:39

Files

Documentation

Readme [2kB] 12 Readme [2kB] 13 Readme [2kB] 14 Security: Anyone File name: readme.txt15 Content type: Documentation Mime-Type: text/plain License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 2kB

Data

Figure 2 [17kB] 16 Figure 2 [17kB] 17 Figure 2 [17kB] 18 Security: Anyone File name: Fig2.tar.gz19 Content type: Data Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 17kB

Figure 3 [42kB] 20 Figure 3 [42kB] 21 Figure 3 [42kB] 22 Security: Anyone File name: Fig3.tar.gz23 Content type: Data Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 42kB

Figure 4 [115kB] 24 Figure 4 [115kB] 25 Figure 4 [115kB] 26 Security: Anyone File name: Fig4.tar.gz27 Content type: Data Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 115kB

Figure 5 [56MB] 28 Figure 5 [56MB] 29 Figure 5 [56MB] 30 Security: Anyone File name: Fig5.tar.gz31 Content type: Data Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 56MB

Figure 6 [2MB] 32 Figure 6 [2MB] 33 Figure 6 [2MB] 34 Security: Anyone File name: Fig6.tar.gz35 Content type: Data Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 2MB

Input file for MOLPRO [8kB] 36 Input file for MOLPRO [8kB] 37 Input file for MOLPRO [8kB] 38 Security: Anyone File name: pyrol_k_2000.com39 Content type: Data License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 8kB

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