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TITLE: Predicting the Aquatic Toxicity of Pharmaceutical and Personal Care Products: A Multitasking Modeling Approach
AUTHORS: Halder, Amit Kumar; Pradhan, Tanushree; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2025, SOURCE: APPLIED SCIENCES-BASEL, VOLUME: 15, ISSUE: 3
INDEXED IN: Scopus WOS CrossRef
12
TITLE: Properties and interactions of magnetic ionic Liquids: Focus on greenhouse gas capture from MD simulations  Full Text
AUTHORS: Figueiredo, Nadia M.; Voroshylova, Iuliia V.; Ferreira, Elisabete S. C.; Fonseca, Andreia da Palma; Marques, Jorge M. C.; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2025, SOURCE: SEPARATION AND PURIFICATION TECHNOLOGY, VOLUME: 364
INDEXED IN: Scopus WOS CrossRef
13
TITLE: A computational study of the ternary mixtures of NaPF6-EC and choline glycine ionic liquid  Full Text
AUTHORS: Fileti, Eudes Eterno; Voroshylova, Iuliia V. ; Cordeiro, M. Natalia D. S. ; Malaspina, Thaciana;
PUBLISHED: 2024, SOURCE: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
INDEXED IN: Scopus WOS CrossRef
14
TITLE: Ab initio molecular dynamics study of hydroxyl positioning in butanediol and its impact on deep eutectic solvent structure  Full Text
AUTHORS: Fileti, Eudes Eterno; Voroshylova, Iuliia V. ; Ferreira, Elisabete S. C. ; Cordeiro, M. Natalia D. S. ; Malaspina, Thaciana;
PUBLISHED: 2024, SOURCE: JOURNAL OF MOLECULAR LIQUIDS, VOLUME: 409
INDEXED IN: Scopus WOS CrossRef
16
TITLE: Exploring hydrogen binding and activation on transition metal-modified circumcoronene
AUTHORS: Muellerova, Simona; Malcek, Michal; Bucinsky, Lukas; Cordeiro, Maria Natalia Dias Soeiro ;
PUBLISHED: 2024, SOURCE: CARBON LETTERS
INDEXED IN: WOS
18
TITLE: Ligand-Based Approach for Multi-Target Drug Discovery: PTML Modeling of Triple-Target Inhibitors
AUTHORS: Kleandrova, Valeria V.; Dias Soeiro, Maria Natalia ; Speck Planche, Alejandro;
PUBLISHED: 2024, SOURCE: CURRENT TOPICS IN MEDICINAL CHEMISTRY, VOLUME: 24
INDEXED IN: WOS CrossRef
20
TITLE: Navigating epoxidation complexity: building a data science toolbox to design vanadium catalysts  Full Text
AUTHORS: José Ferraz-Caetano ; Teixeira, Filipe; Cordeiro, M. Natalia D. S. ;
PUBLISHED: 2024, SOURCE: NEW JOURNAL OF CHEMISTRY, VOLUME: 48, ISSUE: 12
INDEXED IN: Scopus WOS CrossRef Unpaywall
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