Research Data Leeds Repository

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/10.5518/425

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 https://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:	https://archive.researchdata.leeds.ac.uk/id/eprint/437
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/0000-0003-1795-3820 University of Leeds https://ror.org/024mrxd33 ror Saita, Kenichiro https://orcid.org/0000-0001-7705-5833 University of Leeds https://ror.org/024mrxd33 ror Martinez, Todd https://orcid.org/0000-0002-4798-8947 Stanford University https://ror.org/00f54p054 ror Shalashilin, Dmitrii https://orcid.org/0000-0001-6104-1277 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.uk Last Modified: 11 Oct 2024 13:39

Files

Documentation

Readme [2kB] Readme [2kB] Readme [2kB] Security: 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] Security: 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] Security: 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] Security: 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] Security: 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] Security: 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] Security: Anyone File name: pyrol_k_2000.com Content type: Data License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 8kB

Trajectory 20 [999MB] Trajectory 20 [999MB] Trajectory 20 [999MB] Security: Anyone File name: traj_20.tar.gz Content type: Data Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 999MB

Trajectory 21 [1GB] Trajectory 21 [1GB] Trajectory 21 [1GB] Security: Anyone File name: traj_21.tar.gz Content type: Data Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 1GB

Trajectory 22 [1GB] Trajectory 22 [1GB] Trajectory 22 [1GB] Security: Anyone File name: traj_22.tar.gz Content type: Data Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 1GB

Trajectory 23 [983MB] Trajectory 23 [983MB] Trajectory 23 [983MB] Security: Anyone File name: traj_23.tar.gz Content type: Data Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 983MB

Trajectory 24 [976MB] Trajectory 24 [976MB] Trajectory 24 [976MB] Security: Anyone File name: traj_24.tar.gz Content type: Data Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 976MB

Trajectory 25 [1GB] Trajectory 25 [1GB] Trajectory 25 [1GB] Security: Anyone File name: traj_25.tar.gz Content type: Data Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 1GB

Trajectory 26 [937MB] Trajectory 26 [937MB] Trajectory 26 [937MB] Security: Anyone File name: traj_26.tar.gz Content type: Data Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 937MB

Trajectory 27 [967MB] Trajectory 27 [967MB] Trajectory 27 [967MB] Security: Anyone File name: traj_27.tar.gz Content type: Data Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 967MB

Trajectory 28 [995MB] Trajectory 28 [995MB] Trajectory 28 [995MB] Security: Anyone File name: traj_28.tar.gz Content type: Data Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 995MB

Trajectory 29 [974MB] Trajectory 29 [974MB] Trajectory 29 [974MB] Security: Anyone File name: traj_29.tar.gz Content type: Data Mime-Type: application/x-gzip License: Creative Commons Attribution 4.0 International (CC BY 4.0) File size: 974MB