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Results: 24

Thalía Ortiz-García, Sergio Posada-Pérez, Layla El-Khchin, David Dalmau, JuanV. Alegre-Requena, Miquel Solà, Valerio D’Elia, Albert Poater
Systematic investigation of the role of the epoxides as substrates for CO₂ capture in the cycloaddition reaction catalysed by ascorbic acid
Ind. Chem. Mater., 2025, [], ASAP-
DOI: 10.1039/D5IM00037H
OpenAccess: Link
Keywords: Cycloaddition, Machine learning, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

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

JesúsAntonio Luque-Urrutia, Thalía Ortiz-García, Miquel Solà, Albert Poater
Green Energy by Hydrogen Production from Water Splitting, Water Oxidation Catalysis and Acceptorless Dehydrogenative Coupling
Inorganics, 2023, 11, 88-
DOI: 10.3390/inorganics11020088
OpenAccess: Link
Keywords: Catalysis, Organometallics, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

Emili Besalú, JesusVicente De Julián-Ortiz
Ranking Series of Cancer-Related Gene Expression Data by Means of the Superposing Significant Interaction Rules Method
Biomolecules, 2020, 10, 1293-
DOI: 10.3390/biom10091293

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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
Keywords: Computational chemistry, Molecular similarity, Predictive Chemistry

Emili Besalú, Lionello Pogliani, Jesús Vicente de Julián-Ortiz
Superposing Significant Interaction Rules (SSIR) Method: A simple Procedure for Rapid Ranking of Congeneric Compounds
Croat. Chem. Acta, 2016, 89, 481-492
DOI: 10.5562/cca3027

Jesus V. de Julián-Ortiz, Rafael Gozalbes, Emili Besalú
Discriminating Drug-like Compounds by Partition Trees with Quantum Similarity Indices and Graph Invariants
Curr Pharm Des., 2016, 22, 5179-5195
DOI: 10.2174/1381612822666160601100218

Jesus De Julián-Ortiz, Begoña Verdejo, Víctor Polo, Emili Besalú, Enrique García-España
Molecular Rearrangement of an Aza-Scorpiand Macrocycle Induced by pH: A Computational Study
IJMS, 2016, 17, 1131-
DOI: 10.3390/ijms17071131
OpenAccess: –
Keywords: Predictive Chemistry