Electronic relaxation dynamics of Ni2+-ion aqueous solution: Molecular-dynamics simulation

2005 ◽  
Vol 123 (2) ◽  
pp. 024505 ◽  
Author(s):  
Satoru Iuchi ◽  
Akihiro Morita ◽  
Shigeki Kato
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Electronic Relaxation ◽  
Relaxation Dynamics

Insight into the light-induced spin crossover of [Fe(bpy)3]2+ in aqueous solution from molecular dynamics simulation of d–d excited states

2016 ◽  
Vol 18 (6) ◽  
pp. 4789-4799 ◽  
Author(s):  
Satoru Iuchi ◽  
Nobuaki Koga
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Excited States ◽  
Spin Crossover ◽  
Dynamics Simulation ◽  
Relaxation Dynamics ◽  
Dynamics Simulations ◽  
Insight Into

Lifetimes of triplet d–d states were evaluated through molecular dynamics simulations to gain insight into relaxation dynamics of aqueous [Fe(bpy)3]2+.

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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