Results 31 to 40 of about 2,687 (148)

From Mechanisms to Materials: Oximate Reactivity and Emerging Strategies for Organophosphate Detoxification

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

Cone Angles Quantify and Predict the Affinity and Reactivity of Anion Complexes between Trifluoroborates and Rigid Macrocycles

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, Edward G. Sheetz, Maren Pink, Nobuyuki Yamamoto, Amar H. Flood   +4 more
wiley   +2 more sources

The prediction of blood–tissue partitions, water–skin partitions and skin permeation for agrochemicals [PDF]

, 2013
YesBACKGROUND: There is considerable interest in the blood–tissue distribution of agrochemicals, and a number of researchershave developed experimental methods for in vitro distribution.
Abraham, M.H., Acree, W.E. Jr., Gola, J.M.R., Ibrahim, A., Liu, Xiangli   +4 more
core   +1 more source

Imidazolium Magnetic Ionic Liquid Solubilities in Water [PDF]

, 2018
Magnetic ionic liquids (MILs) are room temperature ionic liquids that exhibit paramagnetic behavior. These liquids have tunable physiochemical properties with proposed applications in separations and drug delivery.
Toler, Ward
core   +1 more source

The effective potential of composite diquark fields and the spectrum of resonances in dense QCD [PDF]

, 1999
The effective potential of composite diquark fields responsible for color symmetry breaking in cold very dense QCD, in which long-range interactions dominate, is derived.
Alford, Coleman, Gusynin, I.A. Shovkovy, L.C.R. Wijewardhana, Lee, Miransky, Miransky, Pisarski, Rapp, Son, Symanzik, V.A. Miransky, Witten   +13 more
core   +2 more sources

Salting-out effects by pressure-corrected 3D-RISM [PDF]

, 2016
In this paper, we demonstrate that using a pressure corrected three-dimensional reference interaction site model (3D-RISM/PC+) one can accurately predict salting-out (Setschenow's) constants for a wide range of organic compounds in aqueous solutions of ...
Fedorov, Maxim V., Misin, Maksim, Palmer, David S., Vainikka, Petteri A.   +3 more
core   +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, Michal Szostak, Albert Poater   +2 more
wiley   +1 more source

Some Interesting Properties of Field theories with an Infinite Number of Fields

, 1994
We give an indication that gravity coupled to an infinite number of fields might be a renormalizable theory. A toy model with an infinite number of interacting fermions in four-dimentional space-time is analyzed.
Boulware D., Deser S., Deser S., Deser S., N. ITZHAKI   +4 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, Neelaambhigai Mayilswamy, Satkirti Chame, Balasubramanian Kandasubramanian   +3 more
wiley   +1 more source

The Alkaline Hydrolysis of Sulfonate Esters: Challenges in Interpreting Experimental and Theoretical Data [PDF]

, 2013
Sulfonate ester hydrolysis has been the subject of recent debate, with experimental evidence interpreted in terms of both stepwise and concerted mechanisms.
Adel O. Al Hussain, Aeberhard P. C., Alberts A., Alkherraz A., Babtie A. C., Baumann E., Becke A. D., Benkovic S. J., Blanch J. H., Camaioni D. M., Chai J.-D., Chipot C., Cleland W. W., Cohen A. J., Cohen A. J., Cossi M., Day P. N., Deacon T., Denis P. A., D’Rozario P., Edwards D. R., Farrar C. R., Fendler E. J., Fernanda Duarte, Friedman H. L., Frisch M. J., Gaël Marloie, González L., Gordon I. M., Hahn D. K., Hansch C., Hine J., Hopkins A., Hratchian H. P., Hratchian H. P., Hussein F. A., Im L. R., Jaffé H. H., Jensen J. H., Jensen R. A., Johnson E. R., Jonas S., Kamerlin S. C. L., Kamerlin S. C. L., Kamerlin S. C. L., Kamerlin S. C. L., Kertesz M. A., Khersonsky O., Kirby A. J., Klähn M., Korang J., Lassila J. K., Lee C., Lezina V. P., Li H., Lynch B. J., Lönnberg H., Marenich A. V., McWhirter C., Mohamed M. F., Nakata K., Nicholas H. Williams, Palascak M. W., Pliego J. R., Pliego J. R., Pregel M. J., Pregel M. J., Ribeiro A. J. M., Rosta E., Shina Caroline Lynn Kamerlin, Swart M., Takano Y., Thea S., Ting Geng, Tortonda F. R., Um I. H., Um I.-K., van der Ploeg J. R., van Loo B., Villà J., Vosko S. H., Williams A., Williams A., Williams A., Wolfenden R., Xie D., Yanai T., Young P. R., Younker J. M., Zalatan J. G., Zhan C. G., Zhang L., Zhao Y., Zhao Y., Zhu T.   +94 more
core   +1 more source