scholarly journals Ab Initio Molecular Dynamics Calculations versus Quantum-State-Resolved Experiments on CHD3 + Pt(111): New Insights into a Prototypical Gas–Surface Reaction

2014 ◽  
Vol 5 (8) ◽  
pp. 1294-1299 ◽  
Author(s):  
Francesco Nattino ◽  
Hirokazu Ueta ◽  
Helen Chadwick ◽  
Maarten E. van Reijzen ◽  
Rainer D. Beck ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Quantum State ◽  
Surface Reaction ◽  
Ab Initio Molecular Dynamics ◽  
Molecular Dynamics Calculations ◽  
Quantum State Resolved

scholarly journals Ab initio molecular dynamics calculations of ion hydration free energies

2009 ◽  
Vol 130 (20) ◽  
pp. 204507 ◽  
Author(s):  
Kevin Leung ◽  
Susan B. Rempe ◽  
O. Anatole von Lilienfeld
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Free Energies ◽  
Ion Hydration ◽  
Molecular Dynamics Calculations
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