Quantum Molecular Dynamics Simulations Regarding the Dechlorination of Trichloro Ethene in the Interlayer Space of the 2:1 Clay Mineral Nontronite

2002 ◽  
Vol 106 (22) ◽  
pp. 5498-5503 ◽  
Author(s):  
Brian J. Teppen ◽  
Ching-Hsing Yu ◽  
Susan Q. Newton ◽  
David M. Miller ◽  
Lothar Schäfer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Clay Mineral ◽  
Interlayer Space ◽  
Quantum Molecular Dynamics ◽  
Dynamics Simulations

Quantum molecular dynamics simulations of liquid alkalies

1994 ◽  
Vol 101 (8) ◽  
pp. 7048-7057 ◽  
Author(s):  
D. L. Lynch ◽  
N. Troullier ◽  
J. D. Kress ◽  
L. A. Collins
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Molecular Dynamics ◽  
Dynamics Simulations

A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations

2014 ◽  
Vol 140 (18) ◽  
pp. 18A529 ◽  
Author(s):  
Fuyuki Shimojo ◽  
Shinnosuke Hattori ◽  
Rajiv K. Kalia ◽  
Manaschai Kunaseth ◽  
Weiwei Mou ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Molecular Dynamics ◽  
Dynamics Simulations
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