Sequential Molecular Dynamics Simulations: A Strategy for Complex Chemical Reactions and a Case Study on the Graphitization of Cooked 1,3,5-Triamino-2,4,6-trinitrobenzene

2016 ◽  
Vol 120 (44) ◽  
pp. 25237-25245 ◽  
Author(s):  
Chaoyang Zhang ◽  
Yushi Wen ◽  
Xianggui Xue ◽  
Jian Liu ◽  
Yu Ma ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chemical Reactions ◽  
Complex Chemical ◽  
Complex Chemical Reactions ◽  
Dynamics Simulations

Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study

RSC Advances ◽  
2014 ◽  
Vol 4 (97) ◽  
pp. 54447-54453 ◽  
Author(s):  
Md Bin Yeamin ◽  
N. Faginas-Lago ◽  
M. Albertí ◽  
I. G. Cuesta ◽  
J. Sánchez-Marín ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Dft Calculations ◽  
Modeling And Simulation ◽  
Molecular Dynamics Simulations ◽  
Multiscale Modeling ◽  
Molecular Hydrogen ◽  
Hydrogen Adsorption ◽  
Multi Scale ◽  
Dynamics Simulations

Multiscale modeling and simulation (MMS) combining B97-D/TZV2P DFT calculations and molecular dynamics simulations are performed to investigate the adsorption of hydrogen over coronene as a model of graphene.

scholarly journals Modeling chemical reactions in classical molecular dynamics simulations

Polymer ◽  
2017 ◽  
Vol 128 ◽  
pp. 211-217 ◽  
Author(s):  
Jacob R. Gissinger ◽  
Benjamin D. Jensen ◽  
Kristopher E. Wise
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chemical Reactions ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations

scholarly journals Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters

2014 ◽  
Vol 16 (21) ◽  
pp. 9760-9775 ◽  
Author(s):  
R. B. Gerber ◽  
D. Shemesh ◽  
M. E. Varner ◽  
J. Kalinowski ◽  
B. Hirshberg
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Chemical Reactions ◽  
Recent Progress ◽  
Electronic Structure Methods ◽  
Dynamics Simulations ◽  
Semi Empirical ◽  
Trajectory Simulations

Recent progress in “on-the-fly” trajectory simulations of molecular reactions, using different electronic structure methods is discussed, with analysis of the insights that such calculations can provide and of the strengths and limitations of the algorithms available.

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