Results 31 to 40 of about 769 (146)
, 2022 S.2491-2499Understanding the partitioning of semi volatile organic compounds (SVOCs) between gas phase and particle phase is essential for exposure analysis and risk assessment in the indoor environment.
Salthammer, Tunga, Goss, Kai-Uwe
core +1 more source
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
, 2017 3-Deoxy-d-arabino-heptulosonate-7-phosphate (DAHP) synthase catalyzes an aldol-like reaction of phosphoenolpyruvate (PEP) with erythrose 4-phosphate (E4P) to form DAHP in the first step of the shikimate biosynthetic pathway.
Naresh Balachandran (2086195) +2 more
core +1 more source
, 2018 NoThe aim of the present work is to evaluate the similarity between PDMS membranes and human skin in vitro in permeation study by linear free energy relationship (LFER) analyses.
Liu, Xiangli, Zhang, K., Abraham, M.H.
core +1 more source
, 2005 Linear free energy relationships (LFER) were applied to the H-1 and C-13 NMR chemical shifts (delta(N), N=H-1 and C-13, respectively) in the unsaturated backbone of cross-conjugated trienes 3-methylene-2-substituted-1,4-pentadienes.
Valentić, Nataša +5 more
core +2 more sources
Correlation analysis in organic chemistry (CAOC): the cross-road
, 2017 Intrinsic gas-phase proton basicities (GB) of organic compounds are used to generate linear free-energy relationships (LFER). Examples are given of correlations of GBs with thermodynamic and kinetic data obtained both in the gas-phase and in solution. It
JLM Abboud, R Notario
core +1 more source
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
A LFER Kinetic Study of The Reaction of 5‐Substituted Orotic Acids with Diazodiphenylmethane
, 2016 Linear free energy relationships (LFER) were applied to the kinetic data for the reaction of 5-substituted orotic acids, series 1, with diazodiphenylmethane (DDM) in N,N-dimethylformamide and compared with results obtained for 2-substituted benzoic acids,
Marinković, Aleksandar +13 more
core +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
wiley +1 more source
Computational modeling and experimental facts of mixed self-assembly systems [PDF]
, 2016 The formation of liposomes, nanoparticle micelles, and related systems by mixtures of drugs and/or surfactants is of major relevance for the design of drug delivery systems. We can design new systems using different compounds. Traditionally these systems
Ruso, Juan M. +4 more
core +1 more source