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Towards the SMART workflow for Computational Spectroscopy


Is it possible to turn strongly specialized research in the field of computational spectroscopy into robust and user friendly aids to experiments and industrial applications? What kind of tools should be created to increase the interaction between researchers with different background and push towards computational chemistry?new frontiers in The terrific advancements in computational spectroscopy, the wide availability of computational and analytic tools are paving the route toward the study of problems that were previously difficult or impossible to solve and let imagine even more ambitious targets for fundamental and applied research. The combination of new compute- and data- centric technologies has turned data analysis from an uncommon and retrospective practice into a proactive process of strategic decision and action. This paper starts from these premises and proposes a perspective for a newcyberinfrastructure aimed to integrate past developments in theory, algorithms a nd software with new workflow management tools, data mining and visualization. We make the case for this approach by means of a few examples dealing with unwieldy data types in molecular modeling and results obtained with different unsupervised learning al gorithms.

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Publication details

The article was received on 30 May 2018, accepted on 03 Oct 2018 and first published on 03 Oct 2018

Article type: Perspective
DOI: 10.1039/C8CP03417F
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Towards the SMART workflow for Computational Spectroscopy

    D. Licari, M. Fusè, A. Salvadori, M. Mendolicchio, N. Tasinato, G. Mancini and V. Barone, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP03417F

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