Application of Inverse Design Approaches to the Discovery of Nonlinear Optical Switches.

Autor: Desmedt, Eline¹ (AUTHOR) eline.louise.desmedt@vub.be, Serrano Gimenez, Léa¹ (AUTHOR), De Vleeschouwer, Freija¹ (AUTHOR) freija.de.vleeschouwer@vub.be, Alonso, Mercedes¹ (AUTHOR) freija.de.vleeschouwer@vub.be

Publikováno v: Molecules. Nov2023, Vol. 28 Issue 21, p7371. 21p.

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SUPPORTING INFORMATION -A REGRESSION APPROACH TO ACCURATE INTERACTION ENERGIES USING TOPOLOGICAL DESCRIPTORS

Autor: Peccati, Francesca, Desmedt, Eline, Contreras-García, Julia

Publikováno v: Computational and Theoretical Chemistry
Computational and Theoretical Chemistry, Elsevier, 2019, 1159, pp.23-26. ⟨10.1016/j.comptc.2019.05.002⟩

International audience; Machine learning has a wide range of applications in chemistry, encompassing the prediction of the structure and properties of a variety of chemical systems (molecules, macromolecules and solids). The idea of using a self-lear

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::e8eb1f8d588650851a3f3a2e4335b387
https://hal.sorbonne-universite.fr/hal-02407256

Deciphering nonlinear optical properties in functionalized hexaphyrins via explainable machine learning.

Autor: Desmedt E; Department of General Chemistry: Algemene Chemie (ALGC), Vrije Universiteit Brussel, Pleinlaan 2, 1050 Brussel, Belgium. Mercedes.Alonso.Giner@vub.be., Jacobs M; Department of General Chemistry: Algemene Chemie (ALGC), Vrije Universiteit Brussel, Pleinlaan 2, 1050 Brussel, Belgium. Mercedes.Alonso.Giner@vub.be., Alonso M; Department of General Chemistry: Algemene Chemie (ALGC), Vrije Universiteit Brussel, Pleinlaan 2, 1050 Brussel, Belgium. Mercedes.Alonso.Giner@vub.be., De Vleeschouwer F; Department of General Chemistry: Algemene Chemie (ALGC), Vrije Universiteit Brussel, Pleinlaan 2, 1050 Brussel, Belgium. Mercedes.Alonso.Giner@vub.be.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2024 Nov 12. Date of Electronic Publication: 2024 Nov 12.