A Systematic Study of DFT Performance for Geometry Optimizations of Ionic Liquid Clusters

2020 ◽  
Vol 16 (10) ◽  
pp. 6735-6753
Author(s):  
Zoe L. Seeger ◽  
Ekaterina I. Izgorodina
Keyword(s):  
Ionic Liquid ◽  
Systematic Study ◽  
Liquid Clusters

1-Alkyl-3-Methylimidazolium Cation Binding Preferences in Hexafluorophosphate Ionic Liquid Clusters Determined Using Competitive TCID Measurements and Theoretical Calculations

2021 ◽  
Author(s):  
Harrison A. Roy ◽  
Mary Rodgers
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
Theoretical Calculations ◽  
Cation Binding ◽  
Macroscopic Properties ◽  
Liquid Clusters

Ionic liquids (ILs) exhibit unique properties that have led to their development and widespread use for a variety of applications. Development efforts have generally focused on achieving desired macroscopic properties...

Structure and Stability of the Ionic Liquid Clusters [EMIM]n[BF4]n+1– (n = 1–9): Implications for Electrochemical Separations

2020 ◽  
Vol 11 (16) ◽  
pp. 6844-6851 ◽  
Author(s):  
Jun Zhang ◽  
Eric T. Baxter ◽  
Manh-Thuong Nguyen ◽  
Venkateshkumar Prabhakaran ◽  
Roger Rousseau ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Structure And Stability ◽  
Liquid Clusters

Theoretical Study of Ionic Liquid Clusters Catalytic Effect on the Fixation of CO2

2018 ◽  
Vol 58 (1) ◽  
pp. 34-43 ◽  
Author(s):  
Xin Tan ◽  
Xiaomin Liu ◽  
Xiaoqian Yao ◽  
Yaqin Zhang ◽  
Kun Jiang
Keyword(s):  
Ionic Liquid ◽  
Catalytic Effect ◽  
Theoretical Study ◽  
Liquid Clusters

Accurate prediction of the structure and vibrational spectra of ionic liquid clusters with the generalized energy-based fragmentation approach: critical role of ion-pair-based fragmentation

2018 ◽  
Vol 20 (19) ◽  
pp. 13547-13557 ◽  
Author(s):  
Yunzhi Li ◽  
Dandan Yuan ◽  
Qingchun Wang ◽  
Wei Li ◽  
Shuhua Li
Keyword(s):  
Ionic Liquid ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Critical Role ◽  
Ion Pair ◽  
Accurate Prediction ◽  
Liquid Clusters

The GEBF method with the ion-pair-based fragmentation has been developed to facilitate ab initio calculations of general ionic liquid clusters.

scholarly journals Ion-pair evaporation from ionic liquid clusters

2010 ◽  
Vol 21 (8) ◽  
pp. 1382-1386 ◽  
Author(s):  
Christopher J. Hogan ◽  
Juan Fernandez de la Mora
Keyword(s):  
Ionic Liquid ◽  
Ion Pair ◽  
Liquid Clusters

Ionic Liquid Clusters Generated from Electrospray Thrusters: Cold Ion Spectroscopic Signatures of Size-Dependent Acid–Base Interactions

2020 ◽  
Vol 124 (50) ◽  
pp. 10507-10516
Author(s):  
Helen J. Zeng ◽  
Thien Khuu ◽  
Steven D. Chambreau ◽  
Jerry A. Boatz ◽  
Ghanshyam L. Vaghjiani ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Acid Base ◽  
Size Dependent ◽  
Liquid Clusters ◽  
Spectroscopic Signatures

Aggregation Models of Potential Cyclical Trimethylsulfonium Dicyanamide Ionic Liquid Clusters

2009 ◽  
Vol 113 (7) ◽  
pp. 2031-2041 ◽  
Author(s):  
W. Robert Carper ◽  
Kevin Langenwalter ◽  
Naveed S. Nooruddin ◽  
Michael J. Kullman ◽  
Dirk Gerhard ◽  
...  
Keyword(s):  
Ionic Liquid ◽  
Liquid Clusters

Novel SCS-IL-MP2 and SOS-IL-MP2 Methods for Accurate Energetics of Large-Scale Ionic Liquid Clusters

2015 ◽  
Vol 11 (8) ◽  
pp. 3610-3616 ◽  
Author(s):  
Jason Rigby ◽  
Santiago Barrera Acevedo ◽  
Ekaterina I. Izgorodina
Keyword(s):  
Ionic Liquid ◽  
Large Scale ◽  
Liquid Clusters
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