Ab Initio Study of Ionic Liquids by KS-DFT/3D-RISM-KH Theory

2009 ◽  
Vol 113 (11) ◽  
pp. 3536-3542 ◽  
Author(s):  
Marco Malvaldi ◽  
Samantha Bruzzone ◽  
Cinzia Chiappe ◽  
Sergey Gusarov ◽  
Andriy Kovalenko
Keyword(s):  
Ionic Liquids ◽  
Ab Initio ◽  
Ab Initio Study

scholarly journals Structure and Spectral Studies of N-Ethyl Pyridinium Bromide Ionic Liquids: DFT and ab initio Study

2013 ◽  
Vol 25 (6) ◽  
pp. 3233-3236 ◽  
Author(s):  
Yansheng Zheng ◽  
Zhihao Zhuo ◽  
Yi He ◽  
Qian Mo
Keyword(s):  
Ionic Liquids ◽  
Ab Initio ◽  
Spectral Studies ◽  
Ab Initio Study ◽  
Pyridinium Bromide

Ab initio study of the selective alkylation of m-cresol with tert-butanol catalyzed by SO3H-functionalized ionic liquids

2010 ◽  
Vol 149 (1-2) ◽  
pp. 232-237 ◽  
Author(s):  
Jinxia Zhou ◽  
Xiumei Liu ◽  
Shuguang Zhang ◽  
Jingbo Mao ◽  
Xinwen Guo
Keyword(s):  
Ionic Liquids ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Tert Butanol ◽  
Selective Alkylation

Ab Initio Study of Structural Features and H-Bonding in Alkylammonium-Based Protic Ionic Liquids

2017 ◽  
Vol 121 (40) ◽  
pp. 7675-7683 ◽  
Author(s):  
Irina V. Fedorova ◽  
Michael A. Krestyaninov ◽  
Lyubov P. Safonova
Keyword(s):  
Ionic Liquids ◽  
Ab Initio ◽  
Structural Features ◽  
Ab Initio Study ◽  
Protic Ionic Liquids

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Carrier Transport in 2-D Materials: an Ab Initio Study

2019 ◽  
Author(s):  
Mathieu Luisier ◽  
Aron Szabo ◽  
Cedric Klinkert ◽  
Christian Stieger ◽  
Martin Rau ◽  
...  
Keyword(s):  
Ab Initio ◽  
Carrier Transport ◽  
Ab Initio Study
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