Corrections in the CHARMM36 Parametrization of Chloride Interactions with Proteins, Lipids, and Alkali Cations, and Extension to Other Halide Anions

2021 ◽  
Author(s):  
Esam A. Orabi ◽  
Tuǧba N. Öztürk ◽  
Nathan Bernhardt ◽  
José D. Faraldo-Gómez
Keyword(s):  
Alkali Cations ◽  
Halide Anions

Effects of Alkali Cations and Halide Anions on the DOPC Lipid Membrane†

2009 ◽  
Vol 113 (26) ◽  
pp. 7235-7243 ◽  
Author(s):  
Robert Vácha ◽  
Shirley W. I. Siu ◽  
Michal Petrov ◽  
Rainer A. Böckmann ◽  
Justyna Barucha-Kraszewska ◽  
...  
Keyword(s):  
Lipid Membrane ◽  
Alkali Cations ◽  
Halide Anions

Effects of Alkali Cations and Halide Anions on the Self-Assembly of Phosphatidylcholine in Oils

Langmuir ◽  
2016 ◽  
Vol 32 (46) ◽  
pp. 12166-12174 ◽  
Author(s):  
Shih-Ting Lin ◽  
Chen-Shin Lin ◽  
Ya-Ying Chang ◽  
Andrew E. Whitten ◽  
Anna Sokolova ◽  
...  
Keyword(s):  
Self Assembly ◽  
The Self ◽  
Alkali Cations ◽  
Halide Anions

Association of radical anion with alkali cations. IV. ESR study of the 4-nitrobenzophenone radical anion

1980 ◽  
Vol 45 (2) ◽  
pp. 369-375 ◽  
Author(s):  
Stanislav Miertuš ◽  
Ondrej Kyseľ
Keyword(s):  
Hyperfine Splitting ◽  
Radical Anion ◽  
Esr Spectroscopy ◽  
Supporting Electrolyte ◽  
Esr Spectra ◽  
Proton Donor ◽  
Alkali Cations

The 4-nitrobenzophenone radical anion prepared by electrolysis was studied by ESR spectroscopy. On the basis of the interpretation of ESR spectra, the conformation of this system was estimated. The effect of the concentration of supporting electrolyte and of the presence of a proton-donor agent (C2H5OH) was examined. It is assumed that changes in hyperfine splitting constants are caused by association.

Comprehensive DFT calculations on protonated metallic Hexa Halide anions MX6−(M=Ni, Pd, Pt; X=F, Cl)

2021 ◽  
pp. 100046
Author(s):  
Pandey Anoop Kumar ◽  
Shukla D.V ◽  
Singh Vijay ◽  
Mishra Vijay Narayan ◽  
Dwivedi Apoorva
Keyword(s):  
Dft Calculations ◽  
Halide Anions

scholarly journals Influence of the Presence of Different Alkali Cations and the Amount of Fe(CN)6 Vacancies on CO2 Adsorption on Copper Hexacyanoferrates

Materials ◽  
2019 ◽  
Vol 12 (20) ◽  
pp. 3371 ◽  
Author(s):  
Svensson ◽  
Grins ◽  
Eklöf ◽  
Eriksson ◽  
Wardecki ◽  
...  
Keyword(s):  
Thermogravimetric Analysis ◽  
Prussian Blue ◽  
Co2 Adsorption ◽  
X Ray Diffraction ◽  
Alkali Cations ◽  
Prussian Blue Analogue ◽  
X Ray ◽  
Infra Red ◽  
Adsorption Desorption ◽  
Adsorption Capability

The CO2 adsorption on various Prussian blue analogue hexacyanoferrates was evaluated by thermogravimetric analysis. Compositions of prepared phases were verified by energy-dispersive X-ray spectroscopy, infra-red spectroscopy and powder X-ray diffraction. The influence of different alkali cations in the cubic Fm3m structures was investigated for nominal compositions A2/3Cu[Fe(CN)6]2/3 with A = vacant, Li, Na, K, Rb, Cs. The Rb and Cs compounds show the highest CO2 adsorption per unit cell, 3.3 molecules of CO2 at 20 C and 1 bar, while in terms of mmol/g the Na compound exhibits the highest adsorption capability, 3.8 mmol/g at 20 C and 1 bar. The fastest adsorption/desorption is exhibited by the A-cation free compound and the Li compound. The influence of the amount of Fe(CN)6 vacancies were assessed by determining the CO2 adsorption capabilities of Cu[Fe(CN)6]1/2 (Fm3m symmetry, nominally 50% vacancies), KCu[Fe(CN)6]3/4 (Fm3m symmetry, nominally 25% vacancies), and CsCu[Fe(CN)6] (I-4m2 symmetry, nominally 0% vacancies). Higher adsorption was, as expected, shown on compounds with higher vacancy concentrations.

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