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Results: 26

Maria Martinez-Sevillano, Maria J. Falaguera, Jordi Mestres
CIPSI: An open chemical intellectual property service for medicinal chemists
Molecular Informatics, 2023, 43, e202300221
DOI: 10.1002/minf.202300221
OpenAccess: Link
Keywords: Chemoinformatics, Computational chemistry, Ligand design, Method development, Molecular similarity

Diana Montes-Grajales, Ricard Garcia-Serna, Jordi Mestres
Impact of the COVID-19 pandemic on the spontaneous reporting and signal detection of adverse drug events
Sci Rep, 2023, 13, 18817
DOI: 10.1038/s41598-023-46275-w
OpenAccess: Link
Keywords: Chemoinformatics, Drug safety, Method development, Pharmacovigilance, Safety signal detection

Montserrat Cases, Miquel Duran, Jordi Mestres, Nazario Martín, Miquel Solà
Mechanism of the Addition Reaction of Alkyl Azides to [60]Fullerene and the Subsequent N
J. Org. Chem., 2001, 66, 433-442
DOI: 10.1021/jo0010431

Xavier Fradera, Miquel Duran, Jordi Mestres
Atomic transferability within the exchange-correlation density
J. Comput. Chem., 2000, 21, 1361-1374
DOI: 10.1021/jp001741p

Xavier Fradera, Miquel Duran, Jordi Mestres
The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions
The Journal of Chemical Physics, 2000, 113, 2530-2543
DOI: 10.1063/1.1305920

Jordi Mestres, Miquel Solà
Diels−Alder Cycloadditions of 1,3-Butadiene to Polycyclic Aromatic Hydrocarbons (PAH). Quantifying the Reactivity Likeness of Bowl-Shaped PAHs to C₆₀
J. Org. Chem., 1998, 63, 7556-7558
DOI: 10.1021/jo981148s

Pedro Martin-Zarza, Pedro Gili, Catalina Ruiz-Perez, Fernando V. Rodriguez-Romero, German Lotter, Juan M. Arrieta, Maricel Torrent, Jordi Mestres, Miquel Solà, Miquel Duran
Preparation and characterization of pyridinium-n-carboxylate trioxochromate (VI) (n=3, 4) and pyridinium-4-carboxylic pyridine-4 carboxylate trioxochromate (VI) hemihydrate
Inorganica Chimica Acta, 1997, 258, 53-63
DOI: 10.1016/S0020-1693(96)05512-0

Xavier Fradera, Miquel Duran, Jordi Mestres
The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron–electron interactions in molecules
The Journal of Chemical Physics, 1997, 107, 3576-3583
DOI: 10.1063/1.474697

J. Mestres, M. Duran, J. Bertrán
Characterization of the Transition State for the Hydride Transfer in a Model of the Flavoprotein Reductase Class of Enzymes
Bioorganic Chemistry, 1996, 24, 69-80
DOI: 10.1006/bioo.1996.0008