Umbrella sampling of solute vibrational line shifts in mixed quantum-classical molecular dynamics simulations

Journal of Physical Chemistry B

Volumn 112, Issue 2, 2008, Pages 313-320

  Morales, Christine M ^a   Thompson, Ward H ^a  

^a UNIVERSITY OF KANSAS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; FREQUENCY RESPONSE; QUANTUM THEORY; SOLVENTS;

PERTURBATION THEORY CALCULATIONS; SOLVENT CONFIGURATIONS; VIBRATIONAL LINE SHIFTS;

MOLECULAR DYNAMICS;

EID: 38749116980     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp075038d     Document Type: Article

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