Results 21 to 30 of about 68 (61)
ChemPhysChem, Volume 27, Issue 7, 14 April 2026.The development of effective strategies for the detoxification of organophosphorus (OP) nerve agents has evolved from the early mechanistic studies of François Terrier and collaborators, who first elucidated the exceptional nucleophilicity of α‐effect species such as oximes and hydroxamates, to the modern design of supramolecular and material‐based ...
Pedro Rodríguez‐Dafonte
wiley +1 more source
Recent Advances in Mediator and Proton Relay Usage in Molecular Catalysis
Advanced Science, Volume 13, Issue 8, 9 February 2026.The use of electron–proton transfer mediators, redox mediators, and proton relays in synergy with molecular catalysts in energy‐related small‐molecule and organic transformations is discussed, with a focus on recent advances. Linear free‐energy relationship and catalytic Tafel plots provide a systematic foundation for benchmarking these catalytic ...
Yu‐Lin Chi +3 more
wiley +1 more source
Aquaculture Research, Volume 2026, Issue 1, 2026.The organoleptic quality of aquaculture products is often diminished by off‐flavours described as ‘earthy’ or ‘mouldy’, typically associated with the odour compound geosmin. While compartmental bioconcentration models for geosmin exist, a physiologically based toxicokinetic (PBTK) multi‐compartment model that maps its organ‐specific distribution has ...
Matteo Egiddi +3 more
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Angewandte Chemie, Volume 136, Issue 39, September 23, 2024.Cone angles of anions correlate with the affinity and reactivity of their complexes akin to Tolman cone angles seen in cation coordination. This behavior is exemplified with binding rigid organo‐trifluoroborate (R−BF3−) anions to rigid cyanostar macrocycles and expected to be general for other rigid pairs.
Zhao Zhang +4 more
wiley +2 more sources
Machine Learning in Predicting Activation Barrier Energy of C=N Bond Rotation in Amides
Asian Journal of Organic Chemistry, Volume 14, Issue 4, April 2025.This study uses machine learning and Density Functional Theory to predict activation energy barriers for cis‐trans isomerization in twisted amides. Neural network models achieved high accuracy (R2>0.9), revealing that steric and electronic factors influence the unique reactivities of N‐Ts and N‐Boc amides, aiding catalytic system design.
Michele Tomasini +2 more
wiley +1 more source
Biochar Adsorption: A Green Approach to PFAS Contaminant Removal
CleanMat, Volume 1, Issue 1, Page 52-77, 26 December 2024.The present work emphasizes the synthesis, and modification of biochar based adsorbents for PFAS removal, encompassing various health hazards and toxicity of PFAS to the ecosystem, chemical destruction mechanisms for PFAS removal, machine learning studies for predicting PFAS removal using biochar adsorbents, along with adsorption kinetics, isotherms ...
Darshana Chavan +3 more
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Varying the Electronics on Isothiourea Catalysts: Basicity, Rate, and Selectivity
European Journal of Organic Chemistry, Volume 27, Issue 44, November 25, 2024.Substituted benzoisothiourea catalysts were studied to understand how changing catalyst electronics affects rate and selectivity in a model reaction. This information ultimately indicates how intermolecular interactions are affected between catalyst and substrates.
Christian J. Harrison +5 more
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Molecular Informatics, Volume 43, Issue 10, October 2024.This work is a follow‐up to our previous “Best of Both Worlds” 2015 publication in Journal of Chemical Information and Modeling. It was met with a great interest from the Journal readers enjoying 4771 views and 79 citations to date. Back then, we have described S+pKa ‐ a novel predictive model of ionization constants built from a combined large data ...
Robert Fraczkiewicz +9 more
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LFER and 3D-QSAR Analysis of Febrifugine Derivatives against Plasmodium falciparum FCR-3 Strain
, 2023 Nur Aina +2 more
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Bioorganic and Medicinal Chemistry, 2009
This paper provides an overview of the Abraham approach to the determination of molecular descriptors for agrochemicals, and their potential in defining bioavailability related property-profiles and processes. The prediction of Abraham descriptors from structure has been demonstrated using agrochemical products and a simple guide to bioavailability ...
exaly +3 more sources
This paper provides an overview of the Abraham approach to the determination of molecular descriptors for agrochemicals, and their potential in defining bioavailability related property-profiles and processes. The prediction of Abraham descriptors from structure has been demonstrated using agrochemical products and a simple guide to bioavailability ...
exaly +3 more sources