The ReaxFF reactive force-field: Development, applications and future directions

npj Computational Materials

Volumn 2, Issue , 2016, Pages

  Senftle, Thomas P ^a   Hong, Sungwook ^a   Islam, Md Mahbubul ^a   Kylasa, Sudhir B ^b   Zheng, Yuanxia ^c   Shin, Yun Kyung ^a   Junkermeier, Chad ^a   Engel Herbert, Roman ^c   Janik, Michael J ^a   Aktulga, Hasan Metin ^d   Verstraelen, Toon ^e   Grama, Ananth ^b   Van Duin, Adri C T ^a  

^a The Center for Nanotechnology Education and Utilization   (United States)

^b Purdue University   (United States)

^c PENNSYLVANIA STATE UNIVERSITY   (United States)

^d Michigan State University   (United States)

^e GHENT UNIVERSITY   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

QUANTUM THEORY;

CHEMICAL BONDINGS; COMPUTATIONAL RESOURCES; COMPUTATIONAL TOOLS; DYNAMIC EVOLUTION; ELECTRONIC LEVELS; INTERATOMIC POTENTIAL; QM CALCULATIONS; REACTIVE FORCE FIELD;

CHEMICAL BONDS;

EID: 85031755364     PISSN: None     EISSN: 20573960     Source Type: Journal    
DOI: 10.1038/npjcompumats.2015.11     Document Type: Review

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