ReaxFF-lg: Correction of the ReaxFF reactive force field for London dispersion, with applications to the equations of state for energetic materials

Journal of Physical Chemistry A

Volumn 115, Issue 40, 2011, Pages 11016-11022

  Liu, Lianchi ^a,b   Liu, Yi ^b   Zybin, Sergey V ^b   Sun, Huai ^a   Goddard, William A ^b  

^a SHANGHAI JIAO TONG UNIVERSITY   (China)

^b CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

1 , 3 , 5-TRIAMINO-2 , 4 , 6-TRINITROBENZENE; AVERAGE ERRORS; CRYSTAL STRUCTURE DATA; DFT CALCULATION; DISPERSION CORRECTION; EQUATION OF STATE; MOLECULAR SOLID; NITROMETHANE; PENTAERYTHRITOL TETRANITRATE; REACTIVE FORCE FIELD; VAN DER WAALS ATTRACTION;

CARBON DIOXIDE; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DISPERSIONS; MOLECULAR CRYSTALS; PHASE DIAGRAMS; VAN DER WAALS FORCES;

EQUATIONS OF STATE OF SOLIDS;

EID: 80053924278     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp201599t     Document Type: Article

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