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Journal of Computational Chemistry

Volumn 34, Issue 21, 2013, Pages 1810-1818

PathOpt - A global transition state search approach: Outline of algorithm

(3) Grebner, Christoph a Pason, Lukas P a Engels, Bernd a

a UNIVERSITY OF WÜRZBURG (Germany)

Author keywords

basin hopping; dimer method; global optimization; Lennard Jones cluster; transition state search

Indexed keywords

BASIN HOPPING; CARTESIAN COORDINATE; COMPLETE SYSTEM; DIMER METHOD; GLOBAL TRANSITIONS; LENNARD-JONES CLUSTER; STRAIGHT LINE CONNECTIONS; TRANSITION STATE;

GLOBAL OPTIMIZATION;

ALGORITHMS;

EID: 84879554804 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.23307 Document Type: Article

Times cited : (8)

References (63)

1
- 0042797442
- Cambridge University Press: Cambridge, UK
- J. D. Wales, Energy Landscapes; Cambridge University Press: Cambridge, UK, 2003.
- (2003) Energy Landscapes
- Wales, J.D.¹

2
- 84879550078
- H. B. Schlegel, WIREs. Comput. Mol. Sci. 2011, 1, 780.
- (2011) WIREs. Comput. Mol. Sci. , vol.1 , pp. 780
- Schlegel, H.B.¹

3
- 0033610078
- D. J. Wales, H. A. Scheraga, Science. 1999, 285, 1368.
- (1999) Science. , vol.285 , pp. 1368
- Wales, D.J.¹ Scheraga, H.A.²

4
- 84862273800
- B. Hartke, WIREs. Comput. Mol. Sci. 2011, 1, 879.
- (2011) WIREs. Comput. Mol. Sci. , vol.1 , pp. 879
- Hartke, B.¹

5
- 0344236155
- D. A. Evans, D. J. Wales, J. Chem. Phys. 2003, 119, 9947.
- (2003) J. Chem. Phys. , vol.119 , pp. 9947
- Evans, D.A.¹ Wales, D.J.²

6
- 0000801009
- C. Dellago, P. G. Bolhuis, D. Chandler, J. Chem. Phys. 1998, 108, 9236.
- (1998) J. Chem. Phys. , vol.108 , pp. 9236
- Dellago, C.¹ Bolhuis, P.G.² Chandler, D.³

7
- 0037145606
- D. J. Wales, Mol. Phys. 2002, 100, 3285.
- (2002) Mol. Phys. , vol.100 , pp. 3285
- Wales, D.J.¹

8
- 4444353833
- D. J. Wales, Mol. Phys. 2004, 102, 891.
- (2004) Mol. Phys. , vol.102 , pp. 891
- Wales, D.J.¹

9
- 21644454399
- J. M. Carr, S. A. Trygubenko, D. J. Wales, J. Chem. Phys. 2005, 122, 234903.
- (2005) J. Chem. Phys. , vol.122 , pp. 234903
- Carr, J.M.¹ Trygubenko, S.A.² Wales, D.J.³

10
- 33645683978
- J. M. Carr, D. J. Wales, J. Chem. Phys. 2005, 123, 234901.
- (2005) J. Chem. Phys. , vol.123 , pp. 234901
- Carr, J.M.¹ Wales, D.J.²

11
- 38349061612
- R. A. Mata, H.-J. Werner, S. Thiel, W. Thiel, J. Chem. Phys. 2008, 128, 025104.
- (2008) J. Chem. Phys. , vol.128 , pp. 025104
- Mata, R.A.¹ Werner, H.-J.² Thiel, S.³ Thiel, W.⁴

12
- 77949881245
- J. M. Dieterich, H.-J. Werner, R. A. Mata, S. Metz, W. J. Thiel, Chem. Phys. 2010, 132, 035101.
- (2010) Chem. Phys. , vol.132 , pp. 035101
- Dieterich, J.M.¹ Werner, H.-J.² Mata, R.A.³ Metz, S.⁴ Thiel, W.J.⁵

13
- 0036790894
- A. Laio, M. Parrinello, Proc. Natl. Acad. Sci. USA. 2002, 99, 12562.
- (2002) Proc. Natl. Acad. Sci. USA. , vol.99 , pp. 12562
- Laio, A.¹ Parrinello, M.²

14
- 84865011404
- D. Zagorac, J. C. Schön, M. Jansen, J. Phys. Chem. C. 2012, 116, 16726.
- (2012) J. Phys. Chem. C. , vol.116 , pp. 16726
- Zagorac, D.¹ Schön, J.C.² Jansen, M.³

15
- 36749114393
- C. J. Cerjan, W. H. Miller, J. Chem. Phys. 1981, 75, 2800.
- (1981) J. Chem. Phys. , vol.75 , pp. 2800
- Cerjan, C.J.¹ Miller, W.H.²

16
- 0000771828
- D. J. Wales, J. Chem. Soc. Faraday. Trans. 1990, 86, 3505.
- (1990) J. Chem. Soc. Faraday. Trans. , vol.86 , pp. 3505
- Wales, D.J.¹

17
- 0000327364
- G. Henkelman, H. Jónsson, J. Chem. Phys. 1999, 111, 7010.
- (1999) J. Chem. Phys. , vol.111 , pp. 7010
- Henkelman, G.¹ Jónsson, H.²

18
- 29244462339
- A. Heyden, A. T. Bell, F. J. Keil, J. Chem. Phys. 2005, 123, 224101.
- (2005) J. Chem. Phys. , vol.123 , pp. 224101
- Heyden, A.¹ Bell, A.T.² Keil, F.J.³

19
- 38049108089
- J. Kästner, P. Sherwood, J. Chem. Phys. 2008, 128, 014106.
- (2008) J. Chem. Phys. , vol.128 , pp. 014106
- Kästner, J.¹ Sherwood, P.²

20
- 2442486484
- B. Peters, A. Heyden, A. T. Bell, A. Chakraborty, J. Chem. Phys. 2004, 120, 7877.
- (2004) J. Chem. Phys. , vol.120 , pp. 7877
- Peters, B.¹ Heyden, A.² Bell, A.T.³ Chakraborty, A.⁴

21
- 0003692531
- World Scientific Publishing: Singapore
- H. Jónsson, G. Mills, K. W. Jacobsen, B. J. Berne, G. Ciccotti, D. F. Coker, Eds. in Classical and Quantum Dynamics in Condensed Phase Simulations; World Scientific Publishing: Singapore, 1998, pp. 385-404.
- (1998) Classical and Quantum Dynamics in Condensed Phase Simulations , pp. 385-404
- Jónsson, H.¹ Mills, G.² Jacobsen, K.W.³ Berne, B.J.⁴ Ciccotti, G.⁵ Coker, D.F.⁶

22
- 1242329035
- G. Henkelman, H. Jónsson, J. Chem. Phys. 2000, 113, 9978.
- (2000) J. Chem. Phys. , vol.113 , pp. 9978
- Henkelman, G.¹ Jónsson, H.²

23
- 0034513054
- G. Henkelman, B. P. Uberuaga, H. Jónsson, J. Chem. Phys. 2000, 113, 9901.
- (2000) J. Chem. Phys. , vol.113 , pp. 9901
- Henkelman, G.¹ Uberuaga, B.P.² Jónsson, H.³

24
- 1442282189
- S. A. Trygubenko, D. J. Wales, J. Chem. Phys. 2004, 120, 2082.
- (2004) J. Chem. Phys. , vol.120 , pp. 2082
- Trygubenko, S.A.¹ Wales, D.J.²

25
- 37649023990
- I. F. Galván, M. J. Field, J. Comput. Chem. 2008, 29, 139.
- (2008) J. Comput. Chem. , vol.29 , pp. 139
- Galván, I.F.¹ Field, M.J.²

26
- 0035419328
- L. P. Kadanoff, Phys. Today. 2001, 54, 34.
- (2001) Phys. Today. , vol.54 , pp. 34
- Kadanoff, L.P.¹

27
- 0000729781
- C. Dellago, P. G. Bolhuis, F. S. Csajka, D. Chandler, J. Chem. Phys. 1998, 108, 1964.
- (1998) J. Chem. Phys. , vol.108 , pp. 1964
- Dellago, C.¹ Bolhuis, P.G.² Csajka, F.S.³ Chandler, D.⁴

28
- 0036424048
- P. G. Bolhuis, D. Chandler, C. Dellago, P. L. Geissler, Annu. Rev. Phys. Chem. 2002, 53, 291.
- (2002) Annu. Rev. Phys. Chem. , vol.53 , pp. 291
- Bolhuis, P.G.¹ Chandler, D.² Dellago, C.³ Geissler, P.L.⁴

29
- 66749099419
- C. Dellago, P. G. Bolhuis, P. L. Geissler, Adv. Chem. Phys. 2002, 123, 1.
- (2002) Adv. Chem. Phys. , vol.123 , pp. 1
- Dellago, C.¹ Bolhuis, P.G.² Geissler, P.L.³

30
- 0001476184
- L. J. Munro, D. J. Wales, Phys. Rev. B. 1999, 59, 3969.
- (1999) Phys. Rev. B. , vol.59 , pp. 3969
- Munro, L.J.¹ Wales, D.J.²

31
- 0001361692
- Y. Kumeda, D. J. Wales, L. J. Munro, Chem. Phys. Lett. 2001, 341, 185.
- (2001) Chem. Phys. Lett. , vol.341 , pp. 185
- Kumeda, Y.¹ Wales, D.J.² Munro, L.J.³

32
- 49149126925
- J. M. Carr, D. J. Wales, J. Phys. Chem. B. 2008, 112, 8760.
- (2008) J. Phys. Chem. B. , vol.112 , pp. 8760
- Carr, J.M.¹ Wales, D.J.²

33
- 78049271422
- M. C. Prentiss, D. J. Wales, P. G. Wolynes, PLoS. Comput. Biol. 2010, 6, e1000835.
- (2010) PLoS. Comput. Biol. , vol.6
- Prentiss, M.C.¹ Wales, D.J.² Wolynes, P.G.³

34
- 39249083909
- D. Passerone, M. Parrinello, Phys. Rev. Lett. 2001, 87, 1.
- (2001) Phys. Rev. Lett. , vol.87 , pp. 1
- Passerone, D.¹ Parrinello, M.²

35
- 0041810451
- M. Iannuzzi, A. Laio, M. Parrinello, Phys. Rev. Lett. 2003, 90, 238302.
- (2003) Phys. Rev. Lett. , vol.90 , pp. 238302
- Iannuzzi, M.¹ Laio, A.² Parrinello, M.³

36
- 0000689085
- H. Grubmüller, Phys. Rev. B. 1995, 52, 2893.
- (1995) Phys. Rev. B. , vol.52 , pp. 2893
- Grubmüller, H.¹

37
- 4243922644
- A. Voter, Phys. Rev. B. 1998, 57, 985.
- (1998) Phys. Rev. B. , vol.57 , pp. 985
- Voter, A.¹

38
- 77956645008
- C. Peng, L. Zhang, T. Head-Gordon, Biophys. J. 2010, 98, 2356.
- (2010) Biophys. J. , vol.98 , pp. 2356
- Peng, C.¹ Zhang, L.² Head-Gordon, T.³

39
- 78650148143
- C.-Y. Lu, D. E. Makarov, G. Henkelman, J. Chem. Phys. 2010, 133, 201101.
- (2010) J. Chem. Phys. , vol.133 , pp. 201101
- Lu, C.-Y.¹ Makarov, D.E.² Henkelman, G.³

40
- 77955684255
- P. Faccioli, A. Lonardi, H. Orland, J. Chem. Phys. 2010, 133, 045104.
- (2010) J. Chem. Phys. , vol.133 , pp. 045104
- Faccioli, P.¹ Lonardi, A.² Orland, H.³

41
- 79953320021
- M. A. Rohrdanz, W. Zheng, M. Maggioni, C. Clementi, J. Chem. Phys. 2011, 134, 124116.
- (2011) J. Chem. Phys. , vol.134 , pp. 124116
- Rohrdanz, M.A.¹ Zheng, W.² Maggioni, M.³ Clementi, C.⁴

42
- 84862891798
- Z. D. Pozun, K. Hansen, D. Sheppard, M. Rupp, K.-R. Müller, G. Henkelman, J. Chem. Phys. 2012, 136, 174101.
- (2012) J. Chem. Phys. , vol.136 , pp. 174101
- Pozun, Z.D.¹ Hansen, K.² Sheppard, D.³ Rupp, M.⁴ Müller, K.-R.⁵ Henkelman, G.⁶

43
- 84930681108
- P. Sibani, J. C. Schön, P. Salamon, J.-O. Andersson, Europhys. Lett. 1993, 22, 479.
- (1993) Europhys. Lett. , vol.22 , pp. 479
- Sibani, P.¹ Schön, J.C.² Salamon, P.³ Andersson, J.-O.⁴

44
- 0001324164
- J. C. Schön, Ber. Bunsenges. 1996, 100, 1388.
- (1996) Ber. Bunsenges. , vol.100 , pp. 1388
- Schön, J.C.¹

45
- 0001335880
- J. C. Schön, H. Putz, M. Jansen, J. Phys.:Condens. Matter. 1996, 8, 143.
- (1996) J. Phys.:Condens. Matter. , vol.8 , pp. 143
- Schön, J.C.¹ Putz, H.² Jansen, M.³

46
- 84255197303
- S. Neelamraju, J. C. Schon, K. Doll, M. Jansen, Phys. Chem. Chem. Phys. 2012, 14, 1223.
- (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 1223
- Neelamraju, S.¹ Schon, J.C.² Doll, K.³ Jansen, M.⁴

47
- 0042028883
- J. A. Northby, J. Chem. Phys. 1987, 87, 6166.
- (1987) J. Chem. Phys. , vol.87 , pp. 6166
- Northby, J.A.¹

48
- 0000594012
- D. J. Wales, J. Chem. Phys. 1994, 101, 3750.
- (1994) J. Chem. Phys. , vol.101 , pp. 3750
- Wales, D.J.¹

49
- 0030871520
- S. Schelstraete, H. Verschelde, J. Phys. Chem. A. 1997, 101, 310.
- (1997) J. Phys. Chem. A. , vol.101 , pp. 310
- Schelstraete, S.¹ Verschelde, H.²

50
- 0000560869
- D. J. Wales, J. P. K, J. Phys. Chem. A. 1997, 101, 5111.
- (1997) J. Phys. Chem. A. , vol.101 , pp. 5111
- Wales, D.J.¹

51
- 0005259135
- J. P. K. Doye, D. J. Wales, M. A. Miller, J. Chem. Phys. 1998, 109, 8143.
- (1998) J. Chem. Phys. , vol.109 , pp. 8143
- Doye, J.P.K.¹ Wales, D.J.² Miller, M.A.³

52
- 37049016813
- J. Lee, I.-H. Lee, J. Lee, Phys. Rev. Lett. 2003, 91, 1.
- (2003) Phys. Rev. Lett. , vol.91 , pp. 1
- Lee, J.¹ Lee, I.-H.² Lee, J.³

53
- 79958215566
- C. Grebner, J. Becker, S. Stepanenko, B. Engels, J. Comput. Chem. 2011, 32, 2245.
- (2011) J. Comput. Chem. , vol.32 , pp. 2245
- Grebner, C.¹ Becker, J.² Stepanenko, S.³ Engels, B.⁴

54
- 84872158566
- C. Grebner, J. Kästner, W. Thiel, B. Engels, J. Chem. Theory. Comput. 2013, 9, 814.
- (2013) J. Chem. Theory. Comput. , vol.9 , pp. 814
- Grebner, C.¹ Kästner, J.² Thiel, W.³ Engels, B.⁴

55
- 0029878720
- W. Humphrey, A. Dalke, K. Schulten, J. Mol. Graphics. 1996, 14, 33.
- (1996) J. Mol. Graphics. , vol.14 , pp. 33
- Humphrey, W.¹ Dalke, A.² Schulten, K.³

56
- 33846643540
- S. Stepanenko, B. Engels, J. Comput. Chem. 2007, 28, 601.
- (2007) J. Comput. Chem. , vol.28 , pp. 601
- Stepanenko, S.¹ Engels, B.²

57
- 40549083687
- S. Stepanenko, B. Engels, J. Comput. Chem. 2008, 29, 768.
- (2008) J. Comput. Chem. , vol.29 , pp. 768
- Stepanenko, S.¹ Engels, B.²

58
- 70350381552
- S. Stepanenko, B. Engels, J. Phys. Chem. A. 2009, 113, 11699.
- (2009) J. Phys. Chem. A. , vol.113 , pp. 11699
- Stepanenko, S.¹ Engels, B.²

59
- 0029912748
- W. L. Jorgensen, D. S. Maxwell, J. Tirado-Rives, J. Am. Chem. Soc. 1996, 118, 11225.
- (1996) J. Am. Chem. Soc. , vol.118 , pp. 11225
- Jorgensen, W.L.¹ Maxwell, D.S.² Tirado-Rives, J.³

60
- 0042786508
- W. L. Jorgensen, N. A. McDonald, J. Mol. Struc. Theochem. 1998, 424, 145.
- (1998) J. Mol. Struc. Theochem. , vol.424 , pp. 145
- Jorgensen, W.L.¹ McDonald, N.A.²

61
- 0000726604
- N. A. McDonald, W. L. Jorgensen, J. Phys. Chem. C. 1998, 102, 8049.
- (1998) J. Phys. Chem. C. , vol.102 , pp. 8049
- McDonald, N.A.¹ Jorgensen, W.L.²

62
- 84879550462
- Washington University School of Medicine: St. Louis, MO
- J. W. Ponder, P. Ren, R. V. Pappu, R. K. Hart, M. E. Hodgson, D. P. Cistola, C. E. Kundrot, F. M. Richards, Washington University School of Medicine: St. Louis, MO, 2010.
- (2010)
- Ponder, J.W.¹ Ren, P.² Pappu, R.V.³ Hart, R.K.⁴ Hodgson, M.E.⁵ Cistola, D.P.⁶ Kundrot, C.E.⁷ Richards, F.M.⁸

63
- 0000672765
- J. P. K. Doye, M. A. Miller, D. J. Wales, J. Chem. Phys. 1999, 111, 8417.
- (1999) J. Chem. Phys. , vol.111 , pp. 8417
- Doye, J.P.K.¹ Miller, M.A.² Wales, D.J.³

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