Computational mechanistic studies on persulfate assisted p‐phenylenediamine polymerization
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26943
Abstract: p‐Phenylenediamine (p‐PDA) is a monomer of many important polymers such as kevlar, twaron, poly‐p‐PDA. Most of the noticed polymers formation is initiated by a free‐radical, but their polymerization mechanism is not elucidated computationally. The proposed… read more here.
Keywords: computational mechanistic; mechanistic studies; free radical; kcal mol ... See more keywords
A comparative computational mechanistic study on derivatives of pyriplatin, modified with the –CH2Ph3P+ group, as anticancer complexes targeting mitochondria
Sign Up to like & getrecommendations! Published in 2020 at "Inorganica Chimica Acta"
DOI: 10.1016/j.ica.2020.119863
Abstract: Abstract Chemoresistance of Pt(II) based therapy is related to the extensive repair of modified DNA in the nucleus as a consequence of the nucleotide excision repair mechanism. Delivering Pt(II) complexes to the mitochondria to attack… read more here.
Keywords: ch2ph3p group; computational mechanistic; mechanistic study; ch2ph3p ... See more keywords
Computational mechanistic study on Pd-catalyzed stereoselective synthesis of Z-1,3- and E-1,4-enynes from ligand-controlled regiodivergent hydroalkynylations of allenamides
Sign Up to like & getrecommendations! Published in 2020 at "Molecular Catalysis"
DOI: 10.1016/j.mcat.2020.110765
Abstract: Abstract Density functional theory (DFT) calculations show that regardless of using BrettPhos or (o-OMePh)3P ligand, the Pd-catalyzed synthesis of both 1,3- and 1,4-enynes from hydroalkynylations of allenamides proceeds through the hydropalladation mechanism, rather than the… read more here.
Keywords: computational mechanistic; mechanistic study; synthesis enynes; hydroalkynylations allenamides ... See more keywords
Computational Mechanistic Investigation of Biocatalytic C(sp3)–H Insertions with Monosubstituted Carbenes via Engineered Heme Proteins
Sign Up to like & getrecommendations! Published in 2025 at "ACS Omega"
DOI: 10.1021/acsomega.5c02412
Abstract: A recent experimental study by Arnold’s research group (Nature 2019, 565, 67–72) showed the engineered cytochrome P450 enzyme (cytochrome P411), with acceptor-only carbenes, offers a new sustainable alternative to metal catalysts that have traditionally dominated… read more here.
Keywords: reaction; investigation biocatalytic; biocatalytic sp3; mechanistic investigation ... See more keywords
Computational mechanistic investigation of the Fe + CO2→ FeO + CO reaction.
Sign Up to like & getrecommendations! Published in 2020 at "Physical Chemistry Chemical Physics"
DOI: 10.1039/d0cp00479k
Abstract: We report a computational study of the mechanism and determination of the rate constants of the Fe + CO2→ FeO + CO reaction, in the 1000-3000 K temperature range, at the CCSD(T)/CBS//B3LYP/def2-TZVP level of theory.… read more here.
Keywords: cm3 molecule; computational mechanistic; co2 feo; rate ... See more keywords
Context-sensitive computational mechanistic explanation in cognitive neuroscience
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Psychology"
DOI: 10.3389/fpsyg.2022.903960
Abstract: Mainstream cognitive neuroscience aims to build mechanistic explanations of behavior by mapping abilities described at the organismal level via the subpersonal level of computation onto specific brain networks. We provide an integrative review of these… read more here.
Keywords: sensitive computational; neuroscience; computational mechanistic; level ... See more keywords