An improved potential model for n-hexadecane molecular dynamics simulations under extreme conditions

1994 ◽  
Vol 81 (1) ◽  
pp. 133-141 ◽  
Author(s):  
Simon Chynoweth ◽  
Yanos Michopoulos
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Potential Model ◽  
Extreme Conditions ◽  
Dynamics Simulations

Excited state energy fluctuations in the Fenna–Matthews–Olson complex from molecular dynamics simulations with interpolated chromophore potentials

2018 ◽  
Vol 20 (5) ◽  
pp. 3310-3319 ◽  
Author(s):  
Chang Woo Kim ◽  
Bongsik Choi ◽  
Young Min Rhee
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Molecular Dynamics Simulations ◽  
State Energy ◽  
Potential Model ◽  
Excitation Energies ◽  
Environmental Fluctuation ◽  
Excited State Energy ◽  
Dynamics Simulations

Environmental fluctuation of pigment excitation energies in the Fenna–Matthews–Olson complex is investigated by our realistic interpolated potential model.

Billion atom molecular dynamics simulations of carbon at extreme conditions and experimental time and length scales

2021 ◽  
Author(s):  
Kien Nguyen-Cong ◽  
Jonathan T. Willman ◽  
Stan G. Moore ◽  
Anatoly B. Belonoshko ◽  
Rahulkumar Gayatri ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Extreme Conditions ◽  
Length Scales ◽  
Experimental Time ◽  
Dynamics Simulations

Wave packet molecular dynamics simulations of hydrogen under extreme conditions

2000 ◽  
Vol 10 (PR5) ◽  
pp. Pr5-307-Pr5-310 ◽  
Author(s):  
M. Knaup ◽  
G. Zwicknagel ◽  
P.-G. Reinhard ◽  
C. Toepffer
Keyword(s):  
Molecular Dynamics ◽  
Wave Packet ◽  
Molecular Dynamics Simulations ◽  
Extreme Conditions ◽  
Dynamics Simulations

The chemistry of acetone at extreme conditions by density functional molecular dynamics simulations

2011 ◽  
Vol 134 (6) ◽  
pp. 064502 ◽  
Author(s):  
Francesco Ferrante ◽  
Fabrizio Lo Celso ◽  
Roberto Triolo ◽  
Rusi P. Taleyarkhan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Extreme Conditions ◽  
Dynamics Simulations
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