scholarly journals Molecular Dynamics Simulations of the DNA-CNT Interaction Process: Hybrid Quantum Chemistry Potential and Classical Trajectory Approach

2014 ◽  
Vol 05 (04) ◽  
pp. 137-144 ◽  
Author(s):  
Mirzoaziz A. Khusenov ◽  
Ermuhammad B. Dushanov ◽  
Kholmirzo T. Kholmurodov
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemistry ◽  
Molecular Dynamics Simulations ◽  
Classical Trajectory ◽  
Interaction Process ◽  
Trajectory Approach ◽  
Dynamics Simulations

Mechanistic insights into the lignin dissolution behaviors of a recyclable acid hydrotrope, deep eutectic solvent (DES), and ionic liquid (IL)

2020 ◽  
Vol 22 (4) ◽  
pp. 1378-1387 ◽  
Author(s):  
Hairui Ji ◽  
Pingli Lv
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Quantum Chemistry ◽  
Molecular Dynamics Simulations ◽  
Deep Eutectic Solvent ◽  
Quantum Chemistry Calculations ◽  
Dynamics Simulations

Mechanistic insights into lignin dissolution behaviors of a recyclable acid hydrotrope (p-TsOH), deep eutectic solvent (DES, ChCl-Lac), and ionic liquid (IL, [Amim][Cl]) were carried out by combined quantum chemistry calculations and molecular dynamics simulations.

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