First-principle-based MD description of azobenzene molecular rods

Theoretical Chemistry Accounts

Volumn 131, Issue 10, 2012, Pages 1-14

  Pipolo, Silvio ^a,b   Benassi, Enrico ^a   Brancolini, Giorgia ^a   Valášek, Michal ^a,c   Mayor, Marcel ^a,c,d   Corni, Stefano ^a  

^a CNR   (Italy)

^b UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

^c KARLSRUHE INSTITUTE OF TECHNOLOGY   (Germany)

^d UNIVERSITY OF BASEL   (Switzerland)

Author keywords

Azobenzenes; DFT calculations; Force field parameterization; IR spectra

Indexed keywords

EID: 84866781297     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-012-1274-z     Document Type: Article

References (52)

1. Balzani V, Venturi M, Credi A (2004) Molecular devices and machines: a journey into the Nanoworld. Wiley, Weinheim
2. Browne WR, Feringa BL (2006) Nat Nanotechnol 1:25-35
3. Badjic JD, Balzani V, Credi A, Silvi S, Stoddart JF (2004) Science 303:1845-1849
4. Pace G, Ferri V, Grave C, Elbing M, Zharnikov M, Mayor M, Rampi MA, Samorì P (2007) Proc Natl Acad Sci USA 104:9937-9942
5. Ferri V, Elbing M, Pace G, Dickey MD, Zharnikov M, Samorì P, Mayor M, Rampi MA (2008) Angew Chem Int Ed 47:3407-3409
6. Bléger D, Yu Z, Hecht S (2011) Chem Commun 47:12260-12266
7. Bléger D, Ciesielski A, Samorì P, Hecht S (2010) Chem Eur J 16:14256-14260
8. Gahl C, Schmidt R, Brete D, McNellis ER, Freyer W, Carley R, Reuter K, Weinelt M (2010) J Am Chem Soc 132:1831-1838
9. Mar W, Klein ML (1994) Langmuir 10:188-196
10. Gannon G, Greer JC, Larsson JA, Thompson D (2010) ACS Nano 4:921-932
11. Tirosh E, Benassi E, Pipolo S, Mayor M, Valášek M, Frydman V, Corni S, Cohen SR (2011) Beilstein J Nano 2:834-844
12. Tiberio G, Muccioli L, Berardi R, Zannoni C (2010) Chem-PhysChem 11:1018-1028
13. Ciminelli C, Granucci G, Persico M (2008) Chem Phys 349:325-333
14. Cusati T, Granucci G, Persico M (2011) J Am Chem Soc 133:5109-5123
15. Böckmann M, Peter C, Delle Site L, Doltsinis NL, Kremer K, Marx D (2007) J Chem Theory Comput 3:1789-1802
16. Böckmann M, Doltsinis NL, Marx D (2010) Angew Chem Int Ed 49:3382-3384
17. Turanský R, Konôpka M, Doltsinis NL, Stich I, Marx D (2010) Phys Chem Chem Phys 12:13922-13932
18. Böckmann M, Marx D, Peter C, Site LD, Kremer K, Doltsinis NL (2011) Phys Chem Chem Phys 13:7604-7621
19. Schäfer LV, Müller EM, Gaub HE, Grubmüller H (2007) Angew Chem Int Ed 46:2232-2237
20. Jorgensen WL, Tirado-Rivers J (1988) J Am Chem Soc 110:1657-1666
21. Palmo K, Mannfors B, Mirkin N, Krimm S (2003) Biopolymers 68:383-394
22. Maple J, Dinur U, Hagler A (1988) Proc Natl Acad Sci USA 85:5350-5354
23. Dasgupta S, Yamasaki T, Goddard W III (1996) J Chem Phys 104:2898-2920
24. Cacelli I, Prampolini G (2007) J Chem Theory Comput 3:1803-1817
25. Cacelli I, Cimoli A, Lavotto PR, Prampolini G (2012) J Comput Chem 33:1055-1067
26. Moré J (1978) The Levenberg-Marquardt algorithm: implementation and theory. In: Watson GA (ed) Numerical analysis, vol 630. Springer, Berlin, p 105
27. Moré J, Wright S (1993) Optimization software guide, In: Frontiers in applied mathematics, Number 14, SIAM. (ISBN: 978-0-898713-22-0; Link to SIAM title listing); MINPACK-1, available from netlib. http://www.netlib.org/minpack
28. Sinha P, Boesch SE, Gu C, Wheeler RA, Wilson AK (2004) J Phys Chem A 108:9213-9217
29. Becke AD (1993) J Chem Phys 98:5648-5652
30. Frisch MJ, Trucks GW, Schlegel HB et al (2009) Gaussian 09, Revision A.02, Inc., Wallingford
31. Cieplak P, Cornell WD, Bayly C, Kollman PA (1995) J Comput Chem 16:1357-1377
32. Wang J, Wolf RM, Caldwell JW, Kollman PA, Case DA (2004) J Comput Chem 25:1157-1174
33. Frenkel D, Smit B (2002) Understanding molecular simulations. Academic Press, San Diego
34. Hess B, Kutzner C, van der Spoel D, Lindahl E (2008) J Chem Theory Comput 4:435-447
35. Wang L, Xu W, Yi C, Wang X (2009) J Mol Graph Mod 27:792-796
36. Bouwstra JA, Schouten A, Kroon J (1983) Acta Crystallogr Sect C 39:1121-1123
37. Traetterberg M, Hilmo I, Hagen K (1977) J Mol Struct 39:231-239
38. Cembra A, Bernardi F, Garavelli M, Gagliardi L, Orlandi G (2004) J Am Chem Soc 126:3234-3243
39. Wang L, Wang X (2007) J Mol Struct (Theochem) 847:1-9
40. Wang L, Xu J, Zhou H, Yi C, Xu W (2009) J Photochem Photobiol A Chem 205:104-108
41. Corish J, Morton-Blake DA, O'Donoghue F, Baudour JL, Bénière F, Toudic B (1995) J Mol Struct (Theochem) 358:29-38
42. Wei-Guang Diau E (2004) J Phys Chem A 108:950-956
43. Ishikawa T, Noro T, Shoda T (2001) J Chem Phys 115: 7503-7512
44. Cattaneo P, Persico M (1999) Phys Chem Chem Phys 1:4739-4744
45. Fliegl H, Köhn A, Hättig C, Ahlrichs R (2003) J Am Chem Soc 125:9821-9827
46. Mostad A, Romming C (1971) Acta Chem Scand 25:3561-3568
47. http://www.gromacs.org/Documentation/How-tos/Normal_Mode_Analysis
48. Wilson EB (1934) Phys Rev 45:706-714
49. Palafox MA (2000) Int J Quant Chem 77:661-684
50. Schrerer JR, Overend J (1961) Spectrochim Acta 17:719-730
51. Ilnytskyi JM, Neher D, Saphiannikova M (2011) J Chem Phys 135:044901-044913
52. Duchstein P, Neiss C, Görling A, Zahn D (2012) J Mol Model 18:2479-2482