QM/MM surface-hopping dynamics of a bridged azobenzene derivative

Physical Chemistry Chemical Physics

Volumn 15, Issue 36, 2013, Pages 15017-15026

  Carstensen, Niss Ole ^a  

^a UNIVERSITY OF KIEL   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AZO COMPOUND; AZOBENZENE; ETHYLENE; ETHYLENE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY; SURFACE PROPERTY; THERMODYNAMICS;

AZO COMPOUNDS; ETHYLENES; MOLECULAR STRUCTURE; QUANTUM THEORY; SURFACE PROPERTIES; THERMODYNAMICS;

EID: 84883042325     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c3cp50606a     Document Type: Article

References (28)

1. E. Merino M. Ribagorda Beilstein J. Org. Chem. 2012 8 1071 1090
2. W. R. Browne B. L. Feringa Nat. Nanotechnol. 2006 1 25 35
3. V. Balzani A. Credi F. M. Raymo J. F. Stoddart Angew. Chem., Int. Ed. 2000 39 3348 3391
4. Z. Mahimwalla K. G. Yager J. Mamiya A. Shishido A. Priimagi C. Barrett Polym. Bull. 2012 69 967 1006
5. C. Cojocariu P. Rochon Pure Appl. Chem. 2004 76 1479 1497
6. A. Goulet-Hanssens K. L. W. Sun T. E. Kennedy C. J. Barrett Biomacromolecules 2012 13 2958 2963
7. C. Feng Y. Zhang J. Jin Y. Song L. Xie G. Qu L. Jiang D. Zhu Langmuir 2001 17 4593 4597
8. R. Siewertsen H. Neumann B. Buchheim-Stehn R. Herges C. Näther F. Renth F. Temps J. Am. Chem. Soc. 2009 131 43 15594 15595
9. R. Siewertsen J. B. Schönborn B. Hartke F. Renth F. Temps Phys. Chem. Chem. Phys. 2010 13 1054 1063
10. M. Böckmann N. L. Doltsinis D. Marx Angew. Chem., Int. Ed. 2010 49 19 3382 3384
11. M. Böckmann N. L. Doltsinis D. Marx J. Chem. Phys. 2012 137 22A505
12. C. W. Jiang R. H. Xie F. L. Li R. E. Allen Chem. Phys. Lett. 2012 521 107 112
13. C. W. Jiang R. H. Xie F. L. Li R. E. Allen J. Phys. Chem. A 2011 115 244 249
14. A. H. Gao B. Li P. Y. Zhang K. L. Han J. Chem. Phys. 2012 137 204305
15. L. Liu S. Yuan W. H. Fang J. Phys. Chem. A 2011 115 10027 10034
16. O. Carstensen J. Sielk J. Schönborn G. Granucci B. Hartke J. Chem. Phys. 2010 133 124305
17. T. Cusati, Computational Simulation of the Excited States Dynamics of Azobenzene in Solution, PhD thesis, Universita degli studi di Pisa, 2009, group of M. Persico
18. T. Cusati G. Granucci E. Martinez-Nunez F. Martini M. Persico S. Vazquez J. Phys. Chem. A 2012 116 1 98 110
19. T. Cusati G. Granucci M. Persico J. Am. Chem. Soc. 2011 133 5109 5123
20. G. A. Kaminsky R. A. Friesner J. Tirado-Rives W. L. Jorgensen J. Phys. Chem. B 2001 105 6474 6487
21. J. Stewart J. Comput. Aided Mol. Des. 1990 4 1 103
22. J. W. Ponder, TINKER 4.2-Software Tools for Molecular Design, Washington University School of Medicine, St. Louis, MO, 2004, http://dasher.wustl.edu/ffe/
23. P. Cattaneo G. Grannucci M. Persico J. Phys. Chem. A 1999 103 3364
24. F. Neese, ORCA-an ab initio, Density Functional and Semiempirical Program Package, Version 2.6, University of Bonn, 2008, http://www.thch.uni-bonn.de/tc/ orca/
25. T. H. Dunning J. Chem. Phys. 1989 90 1007 1023
26. R. Ahlrichs M. Baer M. Haeser H. Horn C. Koelmel Chem. Phys. Lett. 1989 162 165 169
27. O. Treutler R. Ahlrichs J. Chem. Phys. 1995 102 346 354
28. S. Grimme J. Comput. Chem. 2006 27 15 1787 1799