Water clusters adsorbed on polycyclic aromatic hydrocarbons: Energetics and conformational dynamics

Journal of Chemical Physics

Volumn 138, Issue 19, 2013, Pages

  Simon, Aude ^a   Spiegelman, Fernand ^a  

^a UNIVERSITÉ PAUL SABATIER   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BORN-OPPENHEIMER; CLASSICAL MOLECULAR DYNAMICS; CONFORMATIONAL DYNAMICS; DENSITY FUNCTIONALS; FINITE TEMPERATURES; POLYCYCLIC AROMATIC HYDROCARBON (PAH); SELF CONSISTENT CHARGES; TIGHT-BINDING APPROACHES;

DENSITY FUNCTIONAL THEORY; ISOMERIZATION; MOLECULAR DYNAMICS; POLYCYCLIC AROMATIC HYDROCARBONS; QUANTUM CHEMISTRY;

ISOMERS;

CORONENE; POLYCYCLIC HYDROCARBON; WATER;

ADSORPTION; CHEMISTRY; CONFORMATION; MOLECULAR DYNAMICS; SURFACE PROPERTY; ARTICLE;

ADSORPTION; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; POLYCYCLIC COMPOUNDS; SURFACE PROPERTIES; WATER;

EID: 84878360158     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4805015     Document Type: Article

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