Multiconfigurational molecular dynamics with quantum transitions: Multiple proton transfer reactions

1996 ◽  
Vol 105 (6) ◽  
pp. 2236-2246 ◽  
Author(s):  
Sharon Hammes‐Schiffer
Keyword(s):  
Molecular Dynamics ◽  
Proton Transfer ◽  
Transfer Reactions ◽  
Quantum Transitions ◽  
Proton Transfer Reactions

Molecular‐dynamics study of adiabatic proton‐transfer reactions in solution

1992 ◽  
Vol 97 (1) ◽  
pp. 378-388 ◽  
Author(s):  
Daniel Laria ◽  
Giovanni Ciccotti ◽  
Mauro Ferrario ◽  
Raymond Kapral
Keyword(s):  
Molecular Dynamics ◽  
Proton Transfer ◽  
Transfer Reactions ◽  
Proton Transfer Reactions

scholarly journals Reactive molecular dynamics simulations of hydration shells surrounding spherical TiO2 nanoparticles: implications for proton-transfer reactions

Nanoscale ◽  
2021 ◽  
Vol 13 (7) ◽  
pp. 4151-4166 ◽  
Author(s):  
Federico A. Soria ◽  
Cristiana Di Valentin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Proton Transfer ◽  
Tio2 Nanoparticles ◽  
Dynamics Simulation ◽  
Transfer Reactions ◽  
Reactive Molecular Dynamics ◽  
Hydration Shells ◽  
Proton Transfer Reactions ◽  
Dynamics Simulations

Mechanisms of proton transfer reactions at the interface between realistic TiO2 nanoparticles and water by reactive molecular dynamics simulation.

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