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

Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes

2001 ◽  
Vol 114 (15) ◽  
pp. 6925-6936 ◽  
Author(s):  
Salomon R. Billeter ◽  
Simon P. Webb ◽  
Tzvetelin Iordanov ◽  
Pratul K. Agarwal ◽  
Sharon Hammes-Schiffer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hydrogen Transfer ◽  
Hybrid Approach ◽  
Quantum Effects ◽  
Transfer Reactions ◽  
Dynamics Simulations ◽  
Nuclear Quantum Effects ◽  
Hydrogen Transfer Reactions

Nuclear Quantum Effects in Sodium Hydroxide Solutions from Neural Network Molecular Dynamics Simulations

2018 ◽  
Vol 122 (44) ◽  
pp. 10158-10171 ◽  
Author(s):  
Matti Hellström ◽  
Michele Ceriotti ◽  
Jörg Behler
Keyword(s):  
Neural Network ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Sodium Hydroxide ◽  
Quantum Effects ◽  
Dynamics Simulations ◽  
Nuclear Quantum Effects

scholarly journals Nuclear quantum effects in molecular dynamics simulations

2018 ◽  
Vol 1136 ◽  
pp. 012014
Author(s):  
H Dammak ◽  
M Hayoun ◽  
F Brieuc ◽  
G Geneste
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Quantum Effects ◽  
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.

Structure of phosphorus-selenium glasses: results from ab initio molecular dynamics simulations

2000 ◽  
Vol 98 (11) ◽  
pp. 701-707
Author(s):  
Alessandro Sergi, Mauro Ferrario, Francesco Bu
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
Sign in / Sign up

Export Citation Format

Share Document