Optimized molecular reconstruction procedure combining hybrid reverse Monte Carlo and molecular dynamics

Journal of Chemical Physics

Volumn 142, Issue 11, 2015, Pages

  Bousige, Colin ^a,b   Boţan, Alexandru ^a,b   Ulm, Franz Josef ^a   Pellenq, Roland J M ^a,b,c   Coasne, Benoît ^a,b  

^a Massachusetts Institute of Technology Cambridge   (United States)

^b MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^c AIX MARSEILLE UNIVERSITY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; AMORPHOUS MATERIALS; MOLECULAR DYNAMICS; POROUS MATERIALS; SIMULATED ANNEALING; STRUCTURAL OPTIMIZATION;

ADSORPTION PROPERTIES; HYBRID REVERSE MONTE CARLO ALGORITHMS; PHONON DENSITY OF STATE; RECONSTRUCTION PROCEDURE; RECONSTRUCTION TECHNIQUES; SIMULATED ANNEALING TECHNIQUES; STRUCTURE OPTIMIZATION; VIBRATIONAL PROPERTIES;

MONTE CARLO METHODS;

EID: 84925253967     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4914921     Document Type: Article

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