scholarly journals Thermal activation of methane by MgO+: temperature dependent kinetics, reactive molecular dynamics simulations and statistical modeling

2020 ◽  
Vol 22 (16) ◽  
pp. 8913-8923
Author(s):  
Brendan C. Sweeny ◽  
Hanqing Pan ◽  
Asmaa Kassem ◽  
Jordan C. Sawyer ◽  
Shaun G. Ard ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Statistical Modeling ◽  
Thermal Activation ◽  
Methane Activation ◽  
Atomistic Simulations ◽  
Temperature Dependent ◽  
Reactive Molecular Dynamics ◽  
Dynamics Simulations

The kinetics methane activation (MgO+ + CH4) was studied experimentally and computationally by running and analyzing reactive atomistic simulations.

scholarly journals Reactive molecular dynamics simulation of the high-temperature pyrolysis of 2,2′,2′′,4,4′,4′′,6,6′,6′′-nonanitro-1,1′:3′,1′′-terphenyl (NONA)

RSC Advances ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 5507-5515
Author(s):  
Liang Song ◽  
Feng-Qi Zhao ◽  
Si-Yu Xu ◽  
Xue-Hai Ju
Keyword(s):  
Molecular Dynamics ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulation ◽  
Reactive Molecular Dynamics ◽  
Ring Compounds ◽  
Fused Ring ◽  
Dynamics Simulations

The bimolecular and fused ring compounds are found in the high-temperature pyrolysis of NONA using ReaxFF molecular dynamics simulations.

Promising inhibitors of nsp2 of CHIKV using molecular docking and temperature-dependent molecular dynamics simulations

2021 ◽  
pp. 1-9
Author(s):  
Mahendera Kumar Meena ◽  
Durgesh Kumar ◽  
Kamlesh Kumari ◽  
Nagendra Kumar Kaushik ◽  
Rammapa Venkatesh Kumar ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulations ◽  
Temperature Dependent ◽  
Dynamics Simulations

Temperature dependent mechanical unfolding of calixarene nanocapsules studied by molecular dynamics simulations

2019 ◽  
Vol 151 (4) ◽  
pp. 045102 ◽  
Author(s):  
Takashi Kato ◽  
Ken Schäfer ◽  
Stefan Jaschonek ◽  
Jürgen Gauss ◽  
Gregor Diezemann
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Temperature Dependent ◽  
Dynamics Simulations
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