From reproducibility to comparability in computational photochemistry: lessons from the PhotoChem Explorer prototype

Nanna Holmgaard List; Sandra Gómez; Lea Ibele; Basile F. E. Curchod; Davide Avagliano

doi:10.1039/d6fd00102e

July 20, 2026Faraday DiscussionsOpen Access

From reproducibility to comparability in computational photochemistry: lessons from the PhotoChem Explorer prototype

View Full Paper

Ask AI

Bookmark

Share

Key Points

The aim is to illustrate the functionality of the PhotoChem Explorer prototype for enhancing computational photochemistry studies.
Developed a web-based platform for representing photochemistry data
Structured data for gas-phase molecules and excited-state dynamics
Emphasized query capabilities for improved data analysis
The prototype effectively organizes and visualizes complex photochemistry data.
Demonstrated enhanced user interaction with photoinduced processes.
Facilitated improved reproducibility and comparability in computational studies.

Ask about this paper

Answers are grounded in this paper and cite their sources.

Implication

Prototype platform demonstrates structured presentation of computational photochemistry studies, indicating improved accessibility and data management.

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...

Discussion

No takes yet. Share an insight, caveat, or question.

Cite This Study

List et al. (2026) studied this question.

synapsesocial.com/papers/6a605dfa4163e025518d7d11 https://doi.org/10.1039/d6fd00102e

View Full Paper

Ask AI

Bookmark

Share

From reproducibility to comparability in computational photochemistry: lessons from the PhotoChem Explorer prototype

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

From reproducibility to comparability in computational photochemistry: lessons from the PhotoChem Explorer prototype

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

Keep reading

Keep reading