scholarly journals Nuclear quantum effects at aqueous metal interfaces captured by molecular dynamics simulations

2022 ◽  
pp. 100934
Author(s):  
Jinggang Lan ◽  
Marcella Iannuzzi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Effects ◽  
Metal Interfaces ◽  
Dynamics Simulations ◽  
Nuclear Quantum Effects

scholarly journals “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer

2015 ◽  
Vol 17 (22) ◽  
pp. 14355-14359 ◽  
Author(s):  
Thomas Spura ◽  
Hossam Elgabarty ◽  
Thomas D. Kühne
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Path Integral ◽  
Effective Potential ◽  
Water Dimer ◽  
Coupled Cluster ◽  
Single Well ◽  
Cluster Path ◽  
Dynamics Simulations ◽  
Nuclear Quantum Effects

“On-the-fly” coupled cluster-based path-integral molecular dynamics simulations predict that the effective potential of the protonated water–dimer has a single-well only.

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