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From reproducibility to comparability in computational photochemistry: lessons from the PhotoChem explorer prototype
Open accessPublished version of a preprint
Abstract
Shared, structured representations can link excited-state dynamics studies into knowledge that is easier to understand, compare, and reuse. PhotoChem Explorer explores what it takes to support more cumulative knowledge building in computational photochemistry.
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Metadata
- Authors
- List, N. H., Gómez, S., Ibele, L. M., Curchod, B. F. E., & Avagliano, D.
- Affiliations
- Science for Life Laboratory (SE)
- Universidad Autónoma de Madrid (ES)
- Centre National de la Recherche Scientifique (FR)
- University of Bristol (GB)
- Corresponding author
- List, Nanna H.
- Venue
- Faraday Discussions
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2026
- ISSN
- 1359-6640 (ISSN-L)
- 1364-5498
- OpenAlex
- W7169779839
- Cited by
- 0
- References
- 58
- FWCI
- 0.00
- Type
- journal article
- Language
- en
- Open access
- hybrid
- doi.org
- Locations
- Faraday Discussions (publishedVersion, cc-by)
- ChemRxiv (acceptedVersion, cc-by)
- PubMed (publishedVersion)
- PubMed Central (publishedVersion, cc-by)
- University of Birmingham Research Portal (University of Birmingham) (publishedVersion, cc-by)
- Explore Bristol Research (publishedVersion, cc-by)
- HAL AMU (submittedVersion)
- Bristol Research (University of Bristol) (submittedVersion, cc-by)
- Funders
- Vetenskapsrådet (2022-0287)
- Engineering and Physical Sciences Research Council (EP/V026690/1, EP/X026973/1, EP/Y01930X/1)
- Ministerio de Ciencia, Innovación y Universidades (PID2024-162002NB-I00, PID2024-155352NB-C21)
- Topics
- Social Sciences › Decision Sciences › Information Systems and Management › Scientific Computing and Data Management
- Physical Sciences › Computer Science › Information Systems › Research Data Management Practices
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Keywords
- reproducibility, comparability, web platform, excited-state dynamics, gas-phase molecules
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