Reactive Force Fields: Concepts of ReaxFF

Computational Methods in Catalysis and Materials Science: An Introduction for Scientists and Engineers

Volumn , Issue , 2009, Pages 167-181

  Van Duin, Adri ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

Bond energy concept; Force field (FF) methods; Nonbonded interactions; Quantum mechanical (QM) methods; ReaxFF reactive force fields; Van der Waals interactions

Indexed keywords

EID: 84889282786     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9783527625482.ch9     Document Type: Chapter

References (29)

1. A.C.T. Van Duin, S. Dasgupta, F. Lorant, and W.A. Goddard (2001) J. Phys. Chem. A 105,9396-9409
2. J.J.P Stewart (1989) J. Comput. Chem. 10, 209.
3. A.K. McMahan and J.E. Klepeis (1997) Phys. Rev. B 56, 12250.
4. M.P. Allen and D.J. Tildesley (1987) Computer Simulation of Liquids, Oxford University Press, New York.
5. A.D. MacKerell, D. Bashford, M. Bellott, R.L. Dunbrack, J.D. Evanseck, M.J. Field, S. Fischer, J. Gao, H. Guo, S. Ha, D. Joseph-McCarthy, L. Kuchnir, K. Kuczera, F.T.K. Lau, C. Mattos, S. Michnick, T. Ngo, D.T. Nguyen, B. Prohom, W.E. Reiher, B. Roux, M. Schlenkrich, J.C. Smith, R. Stote, J. Straub, M. Watanabe, J. Wiorkiewicz-Kuczera, D. Yin, and M. Karplus (1998) All-atom empirical potential for molecular modeling and dynamics studies of proteins. J. Phys. Chem., B 102,3586-3617
6. W.D. Cornell, P. Cieplak, C.I. Bayly, I.R. Gould, K.M. Merz, D.M. Ferguson, D.C. Spellmeyer, T. Fox, J.W. Caldwell, and P.A. Kollman (1995) J. Am. Chem. Soc. 117,5179-5197
7. N.L. Allinger, Y.H. Yuh, and J.-H. Lii (1989) J. Am. Chem. Soc. 111, 8551.
8. W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, R.W. Impey, and M.L. Klein (1983) J. Chem. Phys. 79, 926.
9. G.J. Kramer, N.P. Farragher, B.W.H. Van Beest, and R.A. Van Santen (1991) Phys. Rev. B 43, 5068.
10. T.S. Bush, J.D. Gale, C.R.A. Catlow, and D. Battle (1994) J. Mater. Chem. 4, 831.
11. L. Pauling (1947) J. Am. Chem. Soc. 69, 542.
12. M.S. Daw and M.I. Baskes (1984) Phys. Rev. B, 29(12), 6443-6453
13. J. Tersoff (1988) Phys. Rev. Lett. 61, 2879.
14. D.W. Brenner (1990) Phys. Rev. B 42, 9458.
15. S.J. Stuart, A.B. Tutein, and J.A. Harrison (2000) J. Chem. Phys. 112, 6472.
16. J.H. Los, L.M. Ghiringhelli, E.J. Meijer, and A. Fasolino (2005) Phys. Rev. B 72, 214102.
17. W.J. Mortier, S.K. Ghosh, and S.J. Shankar (1986) J. Am. Chem. Soc. 108, 4315.
18. A.K. Rappe' and W.A. Goddard (1991) J. Phys. Chem. 95, 3358.
19. J. Chen and T.J. Martinez (2007) Chem. Phys. Lett. 438, 315.
20. A. Strachan, A.C.T. Van Duin, D. Chakraborty, S. Dasgupta, and W.A. Goddard III (2003) Phys. Rev. Lett. 91, 098301.
21. K. Chenoweth, S. Cheung, A.C.T. Van Duin, W.A. Goddard, and E.M. Kober (2005) J. Am. Chem. Soc. 127,7192-7202
22. A.C.T. Van Duin, Y. Zeiri, F. Dubnilova, R. Kosloff, and W.A. Goddard (2005) J. Am. Chem. Soc. 127,11053-11062
23. M.J. Buehler, A.C.T. Van Duin, and W.A. Goddard (2006) Phys. Rev. Lett. 96, 095505.
24. K.D. Nielson, A.C.T. Van Duin, J. Oxgaard, W. Deng, and W.A. Goddard (2005). J. Phys. Chem. A. 109, 493.
25. Q. Zhang, T. Cagin, A.C.T. Van Duin, W.A. Goddard, Y. Qi, and L.G. Hector (2004) Phys. Rev. B 69, 045423.
26. S. Cheung, W. Deng, A.C.T. Van Duin, and W.A. Goddard. (2005) J. Phys. Chem. A. 109, 851.
27. J. Ludwig, D.G. Vlachos, A.C.T. Van Duin, and W.A. Goddard (2006) J. Phys. Chem. B 110,4274-4282
28. W.A. Goddard, A.C.T. Van Duin, K. Chenoweth, M. Cheng, S. Pudar, J. Oxgaard, B. Merinov, Y.H. Jang, and P. Persson (2006) Topics in Catalysis 38(1-3) 93-103
29. A.C.T. Van Duin, B. Merinov, and W.A. Goddard (2008) J. Phys. Chem. A 112,3133-3140