Finite temperature properties of clusters by replica exchange metadynamics: The water nonamer

Journal of the American Chemical Society

Volumn 133, Issue 8, 2011, Pages 2535-2540

  Zhai, Yingteng ^a,b   Laio, Alessandro ^b,d   Tosatti, Erio ^b,c,d   Gong, Xin Gao ^a  

^a FUDAN UNIVERSITY   (China)

^b SISSA   (Italy)

^c IOM CNR LABORATORIO TASC   (Italy)

^d ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONIC; CLUSTER STRUCTURE; CONFIGURATIONAL ENTROPY; ENTROPY SOURCES; FINITE TEMPERATURES; METADYNAMICS; REPLICA EXCHANGE; SAMPLING TECHNIQUE; STRUCTURE SPECTRA; THERMAL PROPERTIES; TIP4P POTENTIAL;

ENTROPY; POTENTIAL FLOW;

FREE ENERGY;

WATER;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; DYNAMICS; ENERGY; ENTROPY; PHYSICS; STANDARD; TEMPERATURE; THERMAL ANALYSIS; VIBRATION;

NANOSTRUCTURES; THERMODYNAMICS; WATER;

EID: 79952267622     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja1076316     Document Type: Article

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