CO2Absorption in Aqueous Solutions of Alkanolamines:  Mechanistic Insight from Quantum Chemical Calculations

2007 ◽  
Vol 111 (7) ◽  
pp. 1222-1228 ◽  
Author(s):  
Bjørnar Arstad ◽  
Richard Blom ◽  
Ole Swang
Keyword(s):  
Aqueous Solutions ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Mechanistic Insight

Molecular ruthenium water oxidation catalysts carrying non-innocent ligands: mechanistic insight through structure–activity relationships and quantum chemical calculations

2016 ◽  
Vol 6 (5) ◽  
pp. 1306-1319 ◽  
Author(s):  
Markus D. Kärkäs ◽  
Rong-Zhen Liao ◽  
Tanja M. Laine ◽  
Torbjörn Åkermark ◽  
Shams Ghanem ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Water Oxidation ◽  
Quantum Chemical ◽  
Oxidation Catalysis ◽  
Oxidation Catalysts ◽  
Structure Activity Relationships ◽  
Structure Activity ◽  
Mechanistic Insight ◽  
Insight Into

Herein is highlighted how structure–activity relationships can be used to provide mechanistic insight into H2O oxidation catalysis.

Interpretation of the à ← X̃ transition of hydrated protons in aqueous solutions observed in the far-UV region with quantum chemical calculations

2017 ◽  
Vol 19 (32) ◽  
pp. 21490-21499 ◽  
Author(s):  
Takeyoshi Goto ◽  
Krzysztof B. Beć ◽  
Yukihiro Ozaki
Keyword(s):  
Aqueous Solutions ◽  
Quantum Chemical Calculations ◽  
Liquid Water ◽  
Electronic Transition ◽  
Quantum Chemical ◽  
Blue Shift ◽  
Transition Band ◽  
Hydrated Protons

A substantial blue-shift of the first electronic transition band of liquid water with a H2SO4 concentration (0–14.4 M) observed in the far-UV region.

Temperature-induced phase separation and hydration in poly(N-vinylcaprolactam) aqueous solutions: a study by NMR and IR spectroscopy, SAXS, and quantum-chemical calculations

Soft Matter ◽  
2012 ◽  
Vol 8 (22) ◽  
pp. 6110 ◽  
Author(s):  
Jiří Spěváček ◽  
Jiří Dybal ◽  
Larisa Starovoytova ◽  
Alexander Zhigunov ◽  
Zdeňka Sedláková
Keyword(s):  
Phase Separation ◽  
Ir Spectroscopy ◽  
Aqueous Solutions ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical
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