Letter to the editor: A comment to the nudged elastic band method

Journal of Computational Chemistry

Volumn 31, Issue 13, 2010, Pages 2526-2531

  Quapp, Wolfgang ^a   Bofill, Josep Maria ^b  

^a UNIVERSITY OF LEIPZIG   (Germany)

^b UNIVERSITY OF BARCELONA   (Spain)

Author keywords

Gradient extremal; Newton trajectory; Potential energy surface; Potential force; Projected gradient; Reaction path following; Tangent search concep

Indexed keywords

EXTREMAL; NEWTON TRAJECTORY; POTENTIAL FORCES; PROJECTED GRADIENT; REACTION PATHS; TANGENT SEARCH CONCEP;

POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

ELECTRON ENERGY LEVELS;

EID: 77957606247     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21540     Document Type: Article

References (30)

1. Henkelman, G.; Uberuaga, B. P.; Jonsson H. J Chem Phys 2000, 113, 9901.
2. Henkelman, G.; Jonsson, H. J Chem Phys 2000, 113, 9978.
3. Sheppard, D.; Terrell, R.; Henkelman, G. J Chem Phys 2008, 128, 134106.
4. Aguilar-Mogas, A.; Gimenez, X.; Bofill, J. M. J Comput Chem 2010, 31, 2510.
5. Quapp, W.; Hirsch, M.: Imig, O.; Heidrich, D. J Comput Chem 1998, 19, 1087.
6. Quapp, W.; Hirsch, M.; Heidrich, D. Theor Chem Acc 1998, 100, 285.
7. Anglada, J. M.; Besalu, E.; Bofill, J. M.; Crehuet, R. J Comput Chem 2001, 22, 387.
8. Quapp, W. J Comput Chem 2001, 22, 537.
9. Bofill, J. M.; Anglada, J. M. Theor Chem Acc 2001, 105, 463.
10. Crehuet, R.; Bofill, J. M.; Anglada, J. M. Theor Chem Acc 2002, 107, 130.
11. Ammal, S.C.; Yamataka, H. Eur J Org Chem 2006, 19, 4327.
12. López, J. G.; Vayner, G.; Lourderaj, U.; Addapalli, S. V.; Kato, S.; deJong, W. A.; Windus, T. L.; Hase, W. L. J Am Chem Soc 2007, 129, 9976.
13. Hirsch, M.; Quapp, W. J Mol Struct THEOCHEM 2004, 683, 1.
14. Hirsch, M.; Quapp, W. J Math Chem 2004, 36, 307.
15. Müller, K.; Brown, L. D. Theor Chim Acta 1979, 53, 75.
16. Allgower, E. L.; Georg, K. Numerical Continuation Methods - An Introduction; Springer: Berlin, 1990.
17. Quapp, W. J Comput Chem 2004, 25, 1277.
18. Quapp, W. J Theor Comput Chem 2009, 8, 101.
19. Hoffman, D. K.; Nord, R. S.; Ruedenberg, K. Theor Chim Acta 1986, 69, 265.
20. Quapp, W. Optimization 2003, 52, 317.
21. Quapp, W. J Theoret Comput Chem 2003, 2, 385.
22. Quapp,W. Available at: www.math.uni-leipzig.de/~quapp/mTasc.html
23. Quapp, W.; Hirsch, M.; Heidrich, D. Theor Chem Acc 2000, 105, 145.
24. Kurchan, J.; Laloux, L. J Phys A 1996, 29, 1929.
25. Neria, E.; Fischer, S.; Karplus, M. J Chem Phys 1996, 105, 1902.
26. Hirsch, M.; Quapp, W. Chem Phys Lett 2004, 395, 150.
27. Quapp, W. Comput Math Appl 2001, 41, 407.
28. Diettrich, R.; Schrefl, T.; Suess, D.; Scholz, W.; Forster, H.; Fidler J. J Magn Magn Mater 2002, 250, L12.
29. Quapp, W. Theor Chim Acta 1989, 75, 447.
30. Quapp, W. J Math Chem 2004, 36, 365.