Results 31 to 40 of about 271,466 (344)

Analytical interfacial layer model for the capacitance and electrokinetics of charged aqueous interfaces [PDF]

, 2018
We construct an analytical model to account for the influence of the subnanometer-wide interfacial layer on the differential capacitance and the electro-osmotic mobility of solid–electrolyte interfaces.
Bonthuis, Douwe Jan, Netz, Roland R., Uematsu, Yuki   +2 more
core   +2 more sources

Poisson-Nernst-Planck equations with steric effects - non-convexity and multiple stationary solutions

, 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
core   +1 more source

Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals [PDF]

, 2015
In traditional molecular mechanics force fields, intramolecular non-bonded interactions are modelled as intermolecular interactions, and the form of the torsion potential is based on the conformational profiles of small organic molecules.
Galek, P, Price, SL, Uzoh, OG
core   +1 more source

A Computational Evaluation of the Steric and Electronic Contributions in Stereoselective Olefin Polymerization with Pyridylamido-Type Catalysts

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, Claudio De Rosa, Giovanni Talarico   +2 more
doaj   +1 more source

Breaking Trade‐Off between Selectivity and Activity of Nickel‐Based Hydrogenation Catalysts by Tuning Both Steric Effect and d‐Band Center

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, Lun Pan, Huiwen Wang, Yunduo Yao, Xiangwen Zhang, Li Wang, Ji‐Jun Zou   +6 more
doaj   +1 more source

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, N.P. Rusakova, V.V. Turovtsev, Yu.D. Orlov   +3 more
openaire   +2 more sources

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, B. V. Derjaguin, B. W. Ninham, D. Henderson, D. L. Chapman, David Andelman, E. J. W. Verwey, G. Gouy, Henri Orland, I. Borukhov, Itamar Borukhov, J. N. Israelachvili, O. Stern, P. Attard, P. Debye, R. J. Hunter, R. Kjellander, R. Kjellander, V. A. Parsegian, Yu. Ya. Gurevich   +19 more
core   +1 more source

Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H_2 at Pd(100): No Need for a Molecular Precursor Adsorption State

, 1996
We report six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption of the system H_2/Pd(100) using an ab-initio potential energy surface.
Alnot, Axel Gross, Berger, Beutl, Blaha, Brenig, Brenig, Brunner, Butler, Butler, Chiba, Dai, Dai, Darling, Darling, Darling, Darling, Darling, Darling, Dixon-Warren, Engdahl, Gross, Gross, Gross, Halstead, Hammer, Holloway, Jackson, Kohler, Kumar, Küchenhoff, Matthias Scheffler, Michelsen, Mowrey, Perdew, Rendulic, Rendulic, Resch, Rettner, Schröter, Schröter, Steffen Wilke, White, Wilke, Wilke, Zangwill   +45 more
core   +1 more source

Stereoelectronic effects on the binding of neutral Lewis bases to CdSe nanocrystals [PDF]

, 2018
Using P-31 nuclear magnetic resonance (NMR) spectroscopy, we monitor the competition between tri-nbutylphosphine (Bu3P) and various amine and phosphine ligands for the surface of chloride terminated CdSe nanocrystals.
Anderson, Nicholas C, Buckley, Aya K, Chen, Peter E, De Roo, Jonathan, Owen, Jonathan S   +4 more
core   +2 more sources

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
core   +1 more source