Interfacial Charge Transfer and Transport in Polyacetylene-Based Heteroionic Junctions:  Quantum Chemistry Calculations and Molecular Dynamics Simulations

2007 ◽  
Vol 40 (12) ◽  
pp. 4363-4369 ◽  
Author(s):  
Hui Cao ◽  
Tao Fang ◽  
Shuhua Li ◽  
Jing Ma
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Quantum Chemistry ◽  
Molecular Dynamics Simulations ◽  
Interfacial Charge Transfer ◽  
Quantum Chemistry Calculations ◽  
Dynamics Simulations ◽  
Interfacial Charge

scholarly journals Reactive Molecular Dynamics Simulations and Quantum Chemistry Calculations To Investigate Soot-Relevant Reaction Pathways for Hexylamine Isomers

2020 ◽  
Vol 124 (21) ◽  
pp. 4290-4304 ◽  
Author(s):  
Hyunguk Kwon ◽  
Brian D. Etz ◽  
Matthew J. Montgomery ◽  
Richard Messerly ◽  
Sharmin Shabnam ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemistry ◽  
Molecular Dynamics Simulations ◽  
Reaction Pathways ◽  
Reactive Molecular Dynamics ◽  
Quantum Chemistry Calculations ◽  
Dynamics Simulations

Mechanistic Insights into Radical-Mediated Oxidation of Tryptophan from ab Initio Quantum Chemistry Calculations and QM/MM Molecular Dynamics Simulations

2016 ◽  
Vol 120 (18) ◽  
pp. 2926-2939 ◽  
Author(s):  
Geoffrey P. F. Wood ◽  
Alavattam Sreedhara ◽  
Jamie M. Moore ◽  
John Wang ◽  
Bernhardt L. Trout
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemistry ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Quantum Chemistry Calculations ◽  
Dynamics Simulations ◽  
Mediated Oxidation

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.

Extracting molecular responses from ultrafast charge dynamics at material interfaces

2020 ◽  
Vol 8 (35) ◽  
pp. 12062-12067
Author(s):  
Chenglai Wang ◽  
Yingmin Li ◽  
Wei Xiong
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Material Interfaces ◽  
Interfacial Charge Transfer ◽  
Molecular Responses ◽  
Charge Dynamics ◽  
Transfer Processes ◽  
Interfacial Charge

A method is developed and applied to transient VSFG spectroscopy, to retrieve molecular dynamics in complex interfacial charge transfer processes.

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