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Topological Steric Effect Index and Its Application. [PDF]
ChemInform, 2004 This paper proposed a Topological Steric Effect Index (TSEI) of a group based on the relative specific volume of the reaction center screened by the atoms of the substituents. Investigated results show good correlations between the parameter TSEI and the dihedral angles between both phenyl rings determined by photoelectron spectroscopy for 7 ...
Chenzhong, Cao, Li, Liu
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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
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Molecules, 2023 A density functional theory (DFT) study combined with the steric maps of buried volume (%VBur) as molecular descriptors and an energy decomposition analysis through the ASM (activation strain model)–NEDA (natural energy decomposition analysis) approach ...
Olga D’Anania +2 more
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Multiple solutions of steady-state Poisson-Nernst-Planck equations with steric effects
, 2014 Experiments measuring currents through single protein channels show unstable currents. Channels switch between 'open' or 'closed' states in a spontaneous stochastic process called gating.
Eisenberg, Bob, Lin, Tai-Chia
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Size Dependence of Steric Shielding and Multivalency Effects for Globular Binding Inhibitors [PDF]
, 2015 Competitive binding inhibitors based on multivalent nanoparticles have shown great potential for preventing virus infections. However, general design principles of highly efficient inhibitors are lacking as the quantitative impact of factors such as ...
Böttcher, Christoph +7 more
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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
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STERIC EFFECT IN DIFLUORINEALCANE MOLECULES [PDF]
Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials, 2019 Fifteen conformers of the CHF2 – (CH2)6 – CH3 molecule were found. Within a «quantum theory of atoms in molecules», their equilibrium geometry, total energies and the electron structure were studied. Analysis and comparison of electron parameters revealed in some structures a steric effect from CHF2.
A.V. Kotomkin +3 more
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Steric Effects in Electrolytes: A Modified Poisson-Boltzmann Equation
, 1998 The adsorption of large ions from solution to a charged surface is investigated theoretically. A generalized Poisson--Boltzmann equation, which takes into account the finite size of the ions is presented.
A. G. Volkov +19 more
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, 2017 We study the existence and stability of stationary solutions of Poisson-Nernst- Planck equations with steric effects (PNP-steric equations) with two counter-charged species.
Gavish, Nir
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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
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