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Communications Chemistry|January 25, 2023
Computational screening methodology identifies effective solvents for CO2 captureAlexey A Orlov, Alain Valtz, Christophe Coquelet, et al.Journal of Chemical Information and Modeling|August 30, 2008
Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selectionIgor V Tetko, Iurii Sushko, Anil Kumar Pandey, et al.Journal of Chemical Information and Modeling|October 23, 2019
Conjugated Quantitative Structure-Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of MoleculesDmitry V Zankov, Timur I Madzhidov, Assima Rakhimbekova, et al.Journal of Medicinal Chemistry|May 26, 2006
Skin permeation rate as a function of chemical structureAlan R Katritzky, Dimitar A Dobchev, Dan C Fara, et al.The Analyst|July 2, 2019
Serum-based differentiation between multiple sclerosis and amyotrophic lateral sclerosis by Random Forest classification of FTIR spectraYoussef El Khoury, Nicolas Collongues, Jérôme De Sèze, et al.Nano Letters|February 24, 2025
Talc Nanosheet Ionogel Electrolytes with High Lithium-Ion Conductivity for Solid-State Lithium Metal BatteriesXinjie Luo, Jiaming Li, Yuxing Gu, et al.ACS Applied Materials & Interfaces|September 16, 2025
Artificial Solid Electrolyte Interphase Developed In Vitro by Tailoring Molecular Layer Deposition of a Li-Ion-Containing Electrolyte on Carbonaceous Anode MaterialsRoman G Fedorov, Jonas Schlaier, Nickolay Solomatin, et al.Scientific Reports|February 5, 2021
Discovery of novel chemical reactions by deep generative recurrent neural networkWilliam Bort, Igor I Baskin, Timur Gimadiev, et al.International Journal of Molecular Sciences|March 10, 2022
Rapid Discrimination of Neuromyelitis Optica Spectrum Disorder and Multiple Sclerosis Using Machine Learning on Infrared Spectra of SeraYoussef El Khoury, Marie Gebelin, Jérôme de Sèze, et al.Bioorganic & Medicinal Chemistry|May 16, 2006
Correlation of blood-brain penetration using structural descriptorsAlan R Katritzky, Minati Kuanar, Svetoslav Slavov, et al.Pageof 16