Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water

2008 ◽  
Vol 129 (7) ◽  
pp. 074501 ◽  
Author(s):  
Scott Habershon ◽  
George S. Fanourgakis ◽  
David E. Manolopoulos
Keyword(s):  
Molecular Dynamics ◽  
Absorption Spectrum ◽  
Path Integral ◽  
Infrared Absorption ◽  
Liquid Water ◽  
Infrared Absorption Spectrum ◽  
Molecular Dynamics Methods

Quantum dynamical effects in liquid water: A semiclassical study on the diffusion and the infrared absorption spectrum

2009 ◽  
Vol 131 (16) ◽  
pp. 164509 ◽  
Author(s):  
Jian Liu ◽  
William H. Miller ◽  
Francesco Paesani ◽  
Wei Zhang ◽  
David A. Case
Keyword(s):  
Absorption Spectrum ◽  
Infrared Absorption ◽  
Liquid Water ◽  
Infrared Absorption Spectrum ◽  
Quantum Dynamical
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