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Other literature type . 2026
License: CC BY
Data sources: ZENODO
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Presentation . 2026
License: CC BY
Data sources: Datacite
ZENODO
Presentation . 2026
License: CC BY
Data sources: Datacite
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High-Quality Scientific Data Resources - When TD-DFT Fails: BenchmarkSet1500, a Multireference Excited-State Dataset for Organic Semiconductor Discovery - PSDI Webinar

Authors: Zollner, Malin;

High-Quality Scientific Data Resources - When TD-DFT Fails: BenchmarkSet1500, a Multireference Excited-State Dataset for Organic Semiconductor Discovery - PSDI Webinar

Abstract

The Physical Sciences Data Infrastructure (PSDI) aims to accelerate research in the physical sciences by providing a data infrastructure that brings together and builds upon the various data systems researchers currently use. Our webinar series provide updates on our exploratory pathfinder work, and on relevant tools and technologies that have been developed by members of our community. PSDI is pleased to launch a new webinar series entitled “From Project to Platform: New Resources on PSDI”. This series aims to showcase the high-quality tools and resources developed through the funding call 2025, introduce them to a broader community, and foster engagement with relevant user groups. This record contains a more detailed version of the presentation that was presented at the session "High-Quality Scientific Data Resources" - "When TD-DFT Fails: BenchmarkSet1500, a Multireference Excited-State Dataset for Organic Semiconductor Discovery" on 21st May 2026. Malin Zollner (University of Strathclyde) introduced the BenchmarkSet1500 dataset, highlighting regimes in which TD-DFT fails to accurately describe excited states. She further demonstrated how multireference electronic structure methods provide more reliable predictions of excited-state properties, enabling improved discovery of organic semiconductors.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average