Results 31 to 40 of about 11,587,644 (360)
On the asymptotic limit of steady state Poisson--Nernst--Planck equations with steric effects [PDF]
arXiv, 2022 When ions are crowded, the effect of steric repulsion between ions becomes significant and the conventional Poisson--Boltzmann (PB) equation (without steric effect) should be modified. For this purpose, we study the asymptotic limit of steady state Poisson--Nernst--Planck equations with steric effects (PNP-steric equations).
arxiv
Controlling Substrate Binding to Fe4S4 Clusters through Remote Steric Effects.
Inorganic Chemistry, 2019 The extraordinary reactivity exhibited by many Fe-S enzymes is due in large part to the influence of the protein scaffold on substrate binding and activation.
Alexandra C. Brown, D. Suess
semanticscholar +1 more source
ChemistryOpen, 2019 A computational analysis of a series of cationic and neutral gold imidazolylidene and benzimidizolylidene complexes is reported. The Bond Dissociation Energies of the various ligands in the complexes calculated at the PBE0‐D3/def2‐TZVP level of theory ...
Sunel de Kock +2 more
doaj +1 more source
Density Functional Studies on Secondary Amides: Role of Steric Factors in Cis/Trans Isomerization
Molecules, 2018 Cis/trans isomerization of amide bonds is a key step in a wide range of biological and synthetic processes. Occurring through C-N amide bond rotation, it also coincides with the activation of amides in enzymatic hydrolysis.
Balmukund S. Thakkar +2 more
doaj +1 more source
Sea-level trend variability in the Mediterranean during the 1993–2019 period
Frontiers in Marine Science, 2023 Sea-level change is one of the most concerning climate change and global warming consequences, especially impacting coastal societies and environments. The spatial and temporal variability of sea level is neither linear nor globally uniform, especially ...
Matteo Meli +5 more
doaj +1 more source
, 2018 The synergistic control of the SH2 transition states of hydrogen abstraction by polar and steric effects provides a promising strategy in achieving site-selective C(sp3)–H functionalization under decatungstate anion photocatalysis.
Davide Ravelli +4 more
semanticscholar +1 more source
Advanced Science, 2019 For selective hydrogenation of chemicals the high selectivity is always at the expense of activity and improving both selectivity and activity is challenging.
Ruijie Gao +6 more
doaj +1 more source
The role of steric effects on hydrogen atom transfer reactions [PDF]
arXiv, 2022 We explored how steric effects influence the rate of hydrogen atom transfer (HAT) reactions between oxyradicals and alkanes. Quantum chemical computations of transition states show that activation barriers and reaction enthalpies are both influenced by bulky substituents on the radical, but less so by substituents on the alkane. The activation barriers
arxiv
Al-Kitab Journal for Pure Sciences, 2023 Alkaline hydrolysis rates coefficients for the series of methyl 3-(7-substituted-1-naphthyl) propynoate was calculated in 70%v/v dimethylsulphoxide-water at various temperatures (25,30,40, and 50̊ C).
Khalaf D. F. Ghadir +3 more
doaj +1 more source
A Model for Granular Texture with Steric Exclusion [PDF]
, 2002 We propose a new method to characterize the geometrical texture of a granular packing at the particle scale including the steric hindrance effect. This method is based on the assumption of a maximum disorder (entropy) compatible both with strain-induced anisotropy of the contact network and steric exclusions.
arxiv +1 more source