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InteractiveResource . 2024
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Spring School on Computational Chemistry 2024

Authors: Kronberg, Rasmus; Todorovic, Milica; Javanainen, Matti; Kaptan, Shreyas; Karttunen, Antti; Seara-Martinez, Hector; Runeberg, Nino; +2 Authors

Spring School on Computational Chemistry 2024

Abstract

This entry contains the lectures and hands-on materials for the Spring School on Computational Chemistry, which was organised on-site 17-19 April 2024 at CSC, Finland, as a collaboration of CSC, NCC Finland, and BioExcel-CoE. The School provides a comprehensive, tutorial-style, hands-on, introductory and intermediate-level treatment of the essential methods for molecular modelling and computational chemistry using modern supercomputers. The content consists of: Classical molecular dynamics, intro + hands on Electronic structure theory, intro + hands on Machine learning in chemistry, intro + hands on Enhanced sampling methods, intro + hands on Below, there is a summary document with full agenda, links to hands-on materials (in GitHub repositories), and the School Q&A list, while lecture slides have been made available also separately (below). The Notebooks are available to be run interactively on the CSC Mahti and Puhti supercomputers by selecting them on course materials (in case you have access), otherwise you can set them up locally.

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    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).
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    popularity
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    influence
    This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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    impulse
    This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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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