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Computational mechanistic studies on persulfate assisted p‐phenylenediamine polymerization

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1 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

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0 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

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0 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 the Fe + CO2→ FeO + CO reaction.

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1 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

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1 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