Research Data Leeds Repository

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

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/10.5518/425

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 chemistry
Divisions:	Faculty of Engineering and Physical Sciences > School of Chemistry
Related resources:	Location Type https://doi.org/10.1039/C4CP04571H Publication http://eprints.whiterose.ac.uk/88794/ Publication
License:	Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited:	19 Oct 2018 15:35
URI:	http://archive.researchdata.leeds.ac.uk/id/eprint/437
Additional details Additional details Creators: 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/0000-0003-1795-3820 University Of Leeds https://doi.org/10.13039/501100000777 crossref Saita, Kenichiro https://orcid.org/0000-0001-7705-5833 University Of Leeds https://doi.org/10.13039/501100000777 crossref Martinez, Todd https://orcid.org/0000-0002-4798-8947 Stanford University https://doi.org/10.13039/100005492 crossref Shalashilin, Dmitrii https://orcid.org/0000-0001-6104-1277 University Of Leeds https://doi.org/10.13039/501100000777 crossref 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 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 Address: D.Makhov@leeds.ac.uk Last Modified: 28 Jan 2019 11:15

Files

Documentation

Readme [2kB] Readme [2kB] Readme [2kB] Visible to: Anyone File name: readme.txt 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] Figure 2 [17kB] Figure 2 [17kB] Visible to: Anyone File name: Fig2.tar.gz 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] Figure 3 [42kB] Figure 3 [42kB] Visible to: Anyone File name: Fig3.tar.gz 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] Figure 4 [115kB] Figure 4 [115kB] Visible to: Anyone File name: Fig4.tar.gz 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] Figure 5 [56MB] Figure 5 [56MB] Visible to: Anyone File name: Fig5.tar.gz 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] Figure 6 [2MB] Figure 6 [2MB] Visible to: Anyone File name: Fig6.tar.gz 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] Input file for MOLPRO [8kB] Input file for MOLPRO [8kB] Visible to: Anyone File name: pyrol_k_2000.com Content type: Data License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 8kB

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