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Results: 4

JesusVicente de Julián-Ortiz, Emili Besalú
Application of SSIR Method for the Design of Fungicides
Applied Sciences, 2023, 13, 1122-
DOI: 10.3390/app13021122
Keywords: Computational chemistry, Method development, Predictive Chemistry

Dymytrii Listunov, Ole Hammerich, Irving Caballero-Quintana, Albert Poater, Cécile Barthes, Carine Duhayon, Mie Højer Larsen, José-Luis Maldonado, Gabriel Ramos-Ortiz, MogensBrøndsted Nielsen, Valérie Maraval, Remi Chauvin
Core carbo-mer of an extended tetrathiafulvalene: redox-controlled reversible conversion to a carbo-benzenic dication
Chem. Eur. J., 2020, 26, 10707-10711
DOI: 10.1002/chem.202001700
Keywords: Aromaticity, Chemical bonding, Computational chemistry, Electron and energy transfer, Excited states

Emili Besalú, Riccardo Zanni, Lionello Pogliani, Jesus Vicente de Julian-Ortiz
Checking the Efficacy of Two Basic Descriptors With a Set of Properties of Alkanes
IJQSPR, 2019, 4, 67-87
DOI: 10.4018/IJQSPR.2019010105
Keywords: Computational chemistry, Molecular similarity, Predictive Chemistry, Supramolecular chemistry

Jesus de Julián-Ortiz, Lionello Pogliani, Emili Besalú
Modeling Properties with Artificial Neural Networks and Multilinear Least-Squares Regression: Advantages and Drawbacks of the Two Methods
Applied Sciences, 2018, 8, 1094-
DOI: 10.3390/app8071094
Keywords: Computational chemistry, Molecular similarity, Predictive Chemistry

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