Speciation of the Curium(III) Ion in Aqueous Solution:  A Combined Study by Quantum Chemistry and Molecular Dynamics Simulation

2006 ◽  
Vol 45 (14) ◽  
pp. 5291-5301 ◽  
Author(s):  
Yang ◽  
Bruce E. Bursten
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Quantum Chemistry ◽  
Dynamics Simulation

Conformations of 2,4-Diphenylpentane:  A Quantum Chemistry and Gas-Phase Molecular Dynamics Simulation Study

1998 ◽  
Vol 102 (24) ◽  
pp. 4694-4702 ◽  
Author(s):  
Grant D. Smith ◽  
Chakravarthy Ayyagari ◽  
Richard L. Jaffe ◽  
Matthew Pekny ◽  
Aaron Bernarbo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Quantum Chemistry ◽  
Gas Phase ◽  
Simulation Study ◽  
Dynamics Simulation

Molecular dynamics simulation of homogeneous nucleation of supersaturated potassium chloride (KCl) in aqueous solutions

CrystEngComm ◽  
2019 ◽  
Vol 21 (48) ◽  
pp. 7507-7518 ◽  
Author(s):  
Soroush Ahmadi ◽  
Yuanyi Wu ◽  
Sohrab Rohani
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Aqueous Solutions ◽  
Potassium Chloride ◽  
Homogeneous Nucleation ◽  
Md Simulation ◽  
Crystal Nucleation ◽  
Dynamics Simulation

Molecular dynamics (MD) simulation is used to investigate the mechanism of crystal nucleation of potassium chloride (KCl) in a supersaturated aqueous solution at 293 K and 1 atm.

Molecular dynamics simulation in aqueous solution of N -methylazetidinone as a model of β -lactam antibiotics

1999 ◽  
Vol 101 (5) ◽  
pp. 336-342 ◽  
Author(s):  
Jesús Pitarch ◽  
Juan-Luis Pascual-Ahuir ◽  
Estanislao Silla ◽  
Iñaki Tuñón ◽  
Manuel F. Ruiz-López ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation
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