Local order and long range correlations in imidazolium halide ionic liquids: a combined molecular dynamics and XAS study

2015 ◽  
Vol 17 (25) ◽  
pp. 16443-16453 ◽  
Author(s):  
Valentina Migliorati ◽  
Alessandra Serva ◽  
Giuliana Aquilanti ◽  
Sakura Pascarelli ◽  
Paola D'Angelo
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Long Range ◽  
Exafs Spectroscopy ◽  
Local Order ◽  
Long Range Correlations ◽  
Long Range Interactions ◽  
Dynamics Simulations

EXAFS spectroscopy and molecular dynamics simulations have been combined to unveil the effect of the cation and anion nature on the local order and long range interactions of imidazolium halide ionic liquids.

Mapping Long-Range Interactions in α-Synuclein using Spin-Label NMR and Ensemble Molecular Dynamics Simulations

2005 ◽  
Vol 127 (2) ◽  
pp. 476-477 ◽  
Author(s):  
Matthew M. Dedmon ◽  
Kresten Lindorff-Larsen ◽  
John Christodoulou ◽  
Michele Vendruscolo ◽  
Christopher M. Dobson
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Long Range ◽  
Spin Label ◽  
Long Range Interactions ◽  
Dynamics Simulations

scholarly journals Generalized Verlet Algorithm for Efficient Molecular Dynamics Simulations with Long-range Interactions

1991 ◽  
Vol 6 (1-3) ◽  
pp. 121-142 ◽  
Author(s):  
H. Grubmüller ◽  
H. Heller ◽  
A. Windemuth ◽  
K. Schulten
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Long Range ◽  
Long Range Interactions ◽  
Dynamics Simulations

scholarly journals Insights into Correlated Motions and Long-Range Interactions in CheY Derived from Molecular Dynamics Simulations

2007 ◽  
Vol 92 (6) ◽  
pp. 2062-2079 ◽  
Author(s):  
Michael H. Knaggs ◽  
Freddie R. Salsbury ◽  
Marshall Hall Edgell ◽  
Jacquelyn S. Fetrow
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Long Range ◽  
Correlated Motions ◽  
Long Range Interactions ◽  
Dynamics Simulations

Molecular Dynamics Simulations with Long-Range Interactions

2013 ◽  
pp. 141-154
Author(s):  
Johannes Roth ◽  
Philipp Beck ◽  
Peter Brommer ◽  
Andreas Chatzopoulos ◽  
Franz Gähler ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Long Range ◽  
Long Range Interactions ◽  
Dynamics Simulations

Prediction of Ionic Liquids Properties through Molecular Dynamics Simulations

2014 ◽  
Vol 4 (2) ◽  
pp. 151-172 ◽  
Author(s):  
Marta L.S. Batista ◽  
Joao A.P. Coutinho ◽  
Jose R.B. Gomes
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations
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