Experimental Determination of the Activation Parameters and Stereoselectivities of the Intramolecular Diels−Alder Reactions of 1,3,8-Nonatriene, 1,3,9-Decatriene, and 1,3,10-Undecatriene and Transition State Modeling with the Monte Carlo-Jumping Between Wells/Molecular Dynamics Method

1997 ◽  
Vol 119 (43) ◽  
pp. 10255-10259 ◽  
Author(s):  
Matthias K. Diedrich ◽  
Frank-Gerrit Klärner ◽  
Brett R. Beno ◽  
K. N. Houk ◽  
Hanoch Senderowitz ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Transition State ◽  
Experimental Determination ◽  
Activation Parameters ◽  
Diels Alder ◽  
Molecular Dynamics Method ◽  
Dynamics Method

Determination of surface tension by molecular dynamics methods for monatomic substances

2014 ◽  
Vol 10 ◽  
pp. 73-77
Author(s):  
V.L. Malyshev ◽  
D.F. Maryin ◽  
E.F. Moiseeva ◽  
N.A. Gumerov ◽  
I.Sh. Akhatov
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Surface Tension ◽  
Interaction Potential ◽  
Numerical Results ◽  
Molecular Dynamics Method ◽  
Gas System ◽  
Molecular Dynamics Methods ◽  
Dynamics Method

The results of the calculation of surface tension by the molecular dynamics method for the liquid-gas system based on the example of argon are presented in the article. The method was verified by comparing numerical results with experimental data. The results on the determination of the optimal trimming radius for the interaction potential are presented.

Study on Interactive Multi-resolution Molecular Dynamics Method

2000 ◽  
Vol 20 (1Supplement) ◽  
pp. 43-46
Author(s):  
Ken-ichi SAITOH ◽  
Takashi DOI ◽  
Masao KOMAYA ◽  
Takehiko INABA
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Method ◽  
Dynamics Method
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