Theoretical Study of Solvent Effects on the Platinum-Catalyzed Oxygen Reduction Reaction [PDF]
, 2010 We report here density functional theory (DFT) studies (PBE) of the reaction intermediates and barriers involved in the oxygen reduction reaction (ORR) on a platinum fuel cell catalyst.
Goddard, William A., III +4 more
core +1 more source
Recent Advances in Chemoenzymatic Peptide Syntheses
Molecules, 2014 Chemoenzymatic peptide synthesis is the hydrolase-catalyzed stereoselective formation of peptide bonds. It is a clean and mild procedure, unlike conventional chemical synthesis, which involves complicated and laborious protection-deprotection procedures ...
Kenjiro Yazawa, Keiji Numata
doaj +1 more source
Molecules, 2018 Acquiring full knowledge of the reactivity of 2,3,7,8-tetrachlorodibenzo-p-dioxin (TCDD) is crucial for the better understanding of the transformation and degradation of TCDD-like dioxins in the environment.
Weihua Wang +4 more
doaj +1 more source
Role of direct and resonant (compound state) processes and of their interferences in the quantum dynamics of the collinear H + H2 exchange reaction [PDF]
, 1973 The question of the relative importance of compound state (i.e., activated complex) and direct reaction mechanisms has been of central importance for the dynamical foundations of chemical kinetics [1,2].
Kuppermann, Aron, Schatz, George C.
core +1 more source
Frontiers in Chemistry, 2019 In this study, mechanisms of phosphodiester hydrolysis catalyzed by six di- and tetravalent metal-cyclen (M-C) complexes (Zn-C, Cu-C, Co-C, Ce-C, Zr-C and Ti-C) have been investigated using DFT calculations. The activities of these complexes were studied
Qiaoyu Hu +3 more
doaj +1 more source
The Effect of Surfactant Chain Length and Type on the Photocatalytic Activity of Mesoporous TiO2 Nanoparticles Obtained via Modified Sol-Gel Process [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2019 Mesoporous amorphous and nanocrystalline titanium dioxide were prepared by simple and environmental friendly modified Sol-Gel method using cationic (C14TAB, C16TAB, C18TAB) and nonionic (Plantacare UP K55) surfactant as pore forming agent.
Sana Kachbouri +2 more
doaj
Astrophysical Rates for Explosive Nucleosynthesis: Stellar and Laboratory Rates for Exotic Nuclei [PDF]
, 2009 A selected overview of stellar effects and reaction mechanisms with relevance to the prediction of astrophysical reaction rates far off stability is provided.Comment: 4 pages, 2 figures (contining 2 subfigures each); Proceedings of 10th Intl ...
Abbondanno +24 more
core +2 more sources
An approach to quantum chemical consideration of "hydride" transfer reactions [PDF]
Journal of the Serbian Chemical Society, 2004 An approach to the quantum chemical study of "hydride ion" transfer has been proposed, according to which the sequences of changes in ionization potentials, enthalpies and free energies of the affinities to the hydride ion, to the hydrogen atom and to ...
BORIS I. DREVKO, ALEXEI N. PANKRATOV
doaj
Heuristics-Guided Exploration of Reaction Mechanisms
, 2015 For the investigation of chemical reaction networks, the efficient and accurate determination of all relevant intermediates and elementary reactions is mandatory.
Bergeler, Maike +3 more
core +3 more sources
Sulfur Reduction Reaction in Lithium–Sulfur Batteries: Mechanisms, Catalysts, and Characterization
Advanced Energy Materials, 2022 Lithium–sulfur batteries are one of the most promising alternatives for advanced battery systems due to the merits of extraordinary theoretical specific energy density, abundant resources, environmental friendliness, and high safety.
Lei Zhou +6 more
semanticscholar +1 more source