From reproducibility to comparability in computational photochemistry: lessons from the PhotoChem explorer prototype
Abstract
We present the PhotoChem Explorer (PCE) prototype, a proof-of-concept web-based platform that represents computational photochemistry studies of gas-phase molecules in a structured and queryable form. Rather than treating excited-state dynamics simulations as isolated results reported in heterogeneous formats and across different sources, PCE organizes studies according to their molecular systems, computational workflows, methodological choices, and associated observables, facilitating that relationships and trends can be explored systematically across studies. In this way, the prototype illustrates how structured data representations could support improved findability, comparison, reproducibility, and reuse in computational photochemistry. At a fundamental level, it demonstrates how excited-state dynamics studies could become part of a more connected and cumulative body of knowledge, potentially enabling new modes of investigation. The prototype exposes practical challenges that must be addressed to realize this vision, including the development of shared representations, workflow descriptions, and their integration into scientific practice. More broadly, PCE is intended as a practice-driven experimentation platform to stimulate discussion and iterative community development of standards and representations for excited-state dynamics studies.
Related
- Reproducibility, Benchmarks, and Mechanistic Diversity: Building Trust in Computational Electrocatalysis for the AI Era
- Competitive photoenolization in the photochemistry of the free radical photoinitiator OXE02.
- What the Overpotential Does Not Tell You: Diagnosing Non-Comparability Across Hydrogen and Oxygen Evolution Benchmarking Metrics
- Direct Asymmetric Photochemistry with Synthetic Chiral Light
- Fatigue Crack Growth in Rubber: Comparability of Test Results, Material Effects and Transfer to Component Life—A Critical Review
BibTeX
@article{list2026from,
title = {{From reproducibility to comparability in computational photochemistry: lessons from the PhotoChem explorer prototype}},
author = {Nanna List and Sandra Gómez and Lea Ibele and Basile Curchod and Davide Avagliano},
journal = {Faraday Discussions},
year = {2026},
month = oct,
doi = {10.1039/d6fd00102e},
url = {https://hal.science/hal-05782557v1},
note = {CC BY},
}
RIS
TY - JOUR
TI - From reproducibility to comparability in computational photochemistry: lessons from the PhotoChem explorer prototype
AU - Nanna List
AU - Sandra Gómez
AU - Lea Ibele
AU - Basile Curchod
AU - Davide Avagliano
PY - 2026
DA - 2026/10/06
JO - Faraday Discussions
DO - 10.1039/d6fd00102e
UR - https://hal.science/hal-05782557v1
AB - We present the PhotoChem Explorer (PCE) prototype, a proof-of-concept web-based platform that represents computational photochemistry studies of gas-phase molecules in a structured and queryable form. Rather than treating excited-state dynamics simulations as isolated results reported in heterogeneous formats and across different sources, PCE organizes studies according to their molecular systems, computational workflows, methodological choices, and associated observables, facilitating that relationships and trends can be explored systematically across studies. In this way, the prototype illustrates how structured data representations could support improved findability, comparison, reproducibility, and reuse in computational photochemistry. At a fundamental level, it demonstrates how excited-state dynamics studies could become part of a more connected and cumulative body of knowledge, potentially enabling new modes of investigation. The prototype exposes practical challenges that must be addressed to realize this vision, including the development of shared representations, workflow descriptions, and their integration into scientific practice. More broadly, PCE is intended as a practice-driven experimentation platform to stimulate discussion and iterative community development of standards and representations for excited-state dynamics studies.
SN - 1359-6640
SN - 1364-5498
ER -