Towards large-scale, fully ab initio calculations of ionic liquids

2011 ◽  
Vol 13 (10) ◽  
pp. 4189 ◽  
Author(s):  
Ekaterina I. Izgorodina
Keyword(s):  
Ionic Liquids ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Large Scale

Large-scale ab initio calculations of archetypical ionic liquids

2012 ◽  
Vol 48 (10) ◽  
pp. 1493-1495 ◽  
Author(s):  
Ekaterina I. Izgorodina ◽  
Jason Rigby ◽  
Douglas R. MacFarlane
Keyword(s):  
Ionic Liquids ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Large Scale

Revisiting Mulliken’s Concepts about Rydberg States and Rydberg−Valence Interactions from Large-Scale Ab Initio Calculations on the Acetylene Molecule†

2009 ◽  
Vol 113 (47) ◽  
pp. 13210-13220 ◽  
Author(s):  
Fabrice Laruelle ◽  
Séverine Boyé-Péronne ◽  
Dolores Gauyacq ◽  
Jacques Liévin
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Large Scale ◽  
Rydberg States ◽  
Acetylene Molecule

Pyrrolidinium-Based Ionic Liquids. 1-Butyl-1-methyl Pyrrolidinium Dicyanoamide: Thermochemical Measurement, Mass Spectrometry, and ab Initio Calculations

2008 ◽  
Vol 112 (37) ◽  
pp. 11734-11742 ◽  
Author(s):  
Vladimir N. Emel’yanenko ◽  
Sergey P. Verevkin ◽  
Andreas Heintz ◽  
Jo-Anne Corfield ◽  
Alexey Deyko ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Ionic Liquids ◽  
Ab Initio Calculations ◽  
Ab Initio

Prediction of Macroscopic Properties of Protic Ionic Liquids by Ab Initio Calculations

2007 ◽  
Vol 111 (35) ◽  
pp. 8717-8723 ◽  
Author(s):  
Henrik Markusson ◽  
Jean-Philippe Belières ◽  
Patrik Johansson ◽  
C. Austen Angell ◽  
Per Jacobsson
Keyword(s):  
Ionic Liquids ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Protic Ionic Liquids ◽  
Macroscopic Properties

Ionic Liquids Based on FeCl3and FeCl2. Raman Scattering and ab Initio Calculations

2001 ◽  
Vol 40 (10) ◽  
pp. 2298-2304 ◽  
Author(s):  
Melissa S. Sitze ◽  
Eric R. Schreiter ◽  
Eric V. Patterson ◽  
R. Griffith Freeman
Keyword(s):  
Ionic Liquids ◽  
Raman Scattering ◽  
Ab Initio Calculations ◽  
Ab Initio
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