scholarly journals An ab initio Study of the Structure and Energetics of Hydrogen Bonding in Ionic Liquids

2019 ◽  
Vol 7 ◽  
Author(s):  
Kaycee Low ◽  
Samuel Y. S. Tan ◽  
Ekaterina I. Izgorodina
Keyword(s):  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Ab Initio ◽  
Ab Initio Study

Theoretical ab initio study of substituted benzene trimer: Interplay between hydrogen bonding and π–π interactions

2011 ◽  
Vol 975 (1-3) ◽  
pp. 106-110 ◽  
Author(s):  
Carolina Estarellas ◽  
Antonio Frontera ◽  
David Quiñonero ◽  
Pere M. Deyà
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Π Interactions

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

Large Changes of Static Electric Properties Induced by Hydrogen Bonding: An ab Initio Study of Linear HCN Oligomers

2011 ◽  
Vol 115 (18) ◽  
pp. 4691-4700 ◽  
Author(s):  
Robert W. Góra ◽  
Robert Zaleśny ◽  
Agnieszka Zawada ◽  
Wojciech Bartkowiak ◽  
Bartłomiej Skwara ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Electric Properties ◽  
Ab Initio Study ◽  
Hcn Oligomers

Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study

2014 ◽  
Vol 16 (33) ◽  
pp. 17458-17465 ◽  
Author(s):  
Rajdeep Singh Payal ◽  
Sundaram Balasubramanian
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Simulation Study ◽  
Molecular Hydrogen ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Dissolution of cellulose in ionic liquids involves breaking of its inter- and intra-molecular hydrogen bonding network, as seen through ab initio molecular dynamics simulations.

Effects of Substituting Group on the Hydrogen Bonding in Phenol−H2O Complexes:  Ab Initio Study

2003 ◽  
Vol 107 (1) ◽  
pp. 131-139 ◽  
Author(s):  
Doo-Sik Ahn ◽  
Sung-Woo Park ◽  
Sungyul Lee ◽  
Bongsoo Kim
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Ab Initio Study

Influence of intermolecular amide hydrogen bonding on the geometry, atomic charges, and spectral modes of acetanilide: An ab initio study

Laser Physics ◽  
2006 ◽  
Vol 16 (8) ◽  
pp. 1253-1263 ◽  
Author(s):  
J. Binoy ◽  
N. B. Prathima ◽  
C. Murali Krishna ◽  
C. Santhosh ◽  
I. Hubert Joe ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Atomic Charges ◽  
Ab Initio Study ◽  
Amide Hydrogen

Hydrogen bonding of thymine and uracil with surface of dickite: An ab initio study

2007 ◽  
Vol 844-845 ◽  
pp. 48-58 ◽  
Author(s):  
T.L. Robinson ◽  
A. Michalkova ◽  
L. Gorb ◽  
J. Leszczynski
Keyword(s):  
Hydrogen Bonding ◽  
Ab Initio ◽  
Ab Initio Study
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