Optical properties of molecules in solution via hybrid TDDFT/MM simulations

International Journal of Quantum Chemistry

Volumn 101, Issue 6, 2005, Pages 671-682

  Sulpizi, M ^a   Rohrig U F ^a   Hutter, J ^b   Rothlisberger, U ^a  

^a EPFL   (Switzerland)

^b UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

Acetone; Aminocoumarins; Solvent effects; Spectral shifts; TDDFT

Indexed keywords

ABSORPTION; ACETONE; COMPUTER SIMULATION; ELECTRIC FIELD EFFECTS; OPTICAL PROPERTIES; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; SOLUTIONS;

AMINOCOUMARINS; SOLVENT EFFECTS; SPECTRAL SHIFTS; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY (TDDFT);

MOLECULAR DYNAMICS;

EID: 13844271384     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20325     Document Type: Conference Paper

References (84)

1. Warshel, A.; Levitt, M. J Mol Biol 1976, 103, 227.
2. Singh, U. C.; Kollman, P. A. J Comput Chem 1986, 7, 718.
3. Field, M. J.; Bash, P. A.; Karplus, M. J Comput Chem 1990, 11, 700.
4. Eichinger, M.; Tavan, P.; Hutter, J.; Parrinello, M. J Chem Phys 1999, 110, 10452.
5. Luzhkov, V.; Warshel, A. J Am Chem Soc 1991, 113, 4491-4499.
6. Broo, A.; Pearl, G.; Zerner, M. C. J Phys Chem A 1997, 101, 2478-2488.
7. Hayashi, S.; Tajkhorshid, E.; Schulten, K. Biophys J 2002, 83, 1281.
8. Rajamani, R.; Gao, J. J Comput Chem 2002, 23, 96.
9. Poulsen, T. D.; Ogilby, P. R. J Chem Phys 2002, 116, 3738.
10. Kongsted, J.; Osted, A.; Mikkelsen, K. V.; Christiansen, O. J Chem Phys 2003, 118, 1620-1633.
11. Vreven, T.; Morokuma, K. Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta). 2003, 109.
12. Toniolo, A.; Granucci, G.; Martinez, T. J. J Phys Chem A 2003, 107, 3822-3830.
13. Laio, A.; VandeVondele, J.; Rothlisberger, U. J Chem Phys 2002, 116, 6941-6947.
14. Car, R.; Parrinello, M. Phys Rev Lett 1985, 55, 2471-2474.
15. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. A.; Kollman, P. A. J Am Chem Soc 1995, 117, 5179.
16. Scott, W. R. P.; Hunenberger, P. H.; Tironi, I. G.; Mark, A. E.; Billeter, S. R.; Fennen, J.; Torda, A. E.; Huber, T.; Kruger, P.; van Gunsteren, W. F. J Phys Chem A 1999, 103, 3596.
17. Hutter, J. J Chem Phys 2003, 118, 3928-3934.
18. Furche, F.; Ahlrichs, R. J Chem Phys 2002, 117, 7433.
19. Odelius, M.; Laikov, D.; Hutter, J. J Mol Struct Theochem 2003, 630, 163-175.
20. Rohrig, U.; Frank, I.; Hutter, J.; Laio, A.; VandeVondele, J.; Rothlisberger, U. Chem Phys Chem 2003, 4, 1177-1182.
21. Ten-no, S.; Hirata, F.; Kato, S. J Chem Phys 1994, 100, 7443-7453.
22. Grozema, F. C.; van Duijnen, P. T. J Phys Chem A 1998, 102, 7984.
23. Naka, K.; Morita, A.; Kato, S. J Chem Phys 1999, 110, 3484.
24. Sanchez, M. L.; Martin, M. E.; Aguilar, M. A.; del Valle, F. J. O. Chem Phys Lett 1999, 310, 195.
25. Li, J.; Cramer, C. J.; Truhlar, D. G. Int J Quantum Chem 2000, 77, 264.
26. Gao, J. J Am Chem Soc 1994, 116, 9324.
27. de Vries, A. H.; van Duijnen, P. T. Int J Quantum Chem 1996, 57, 1067.
28. Coutinho, K. J Chem Phys 2000, 113, 9132.
29. Coutinho, K.; Saavedra, N.; Serrano, A.; Canute, S. J Mol Struct Theochem 2001, 539, 171.
30. Thompson, M. A. J Phys Chem 1996, 100, 14492.
31. Bernasconi, L.; Sprik, M.; Hutter, J. J Chem Phys 2003, 119, 12417-12431.
32. Martin, M. E.; Sanchez, M. L.; del Valle, F. J. O.; Aguilar, M. A. J Chem Phys 2000, 113, 113.
33. McMurry, H. L. J Chem Phys 1941, 9, 231.
34. Baba, M.; Hanazaki, I. Chem Phys Lett 1983, 103, 93.
35. Bayliss, N. S.; McRae, E. G. J Phys Chem 1954, 58, 1006.
36. Sulpizi, M.; Carloni, P.; Hutter, J.; Rothlisberger, U. Phys Chem Chem Phys 2003, 5, 4798-4805.
37. Singer, K. D.; Lalama, S. L.; Sohn, J. E.; Small, R. D. Nonlinear Optical Properties of Organic Molecules and Crystals; Academic Press: Orlando, FL, 1987; Chap. II-8.
38. Nicoud, J. F.; Twieg, R. J. Nonlinear Optical Properties of Organic Molecules and Crystals; Academic Press: Orlando, FL, 2002; Chap. II-3.
39. Moerner, W. E.; Silence, S. M. Chem Rev 1994, 94, 127-155.
40. O'Kennedy, R. Coumarins. Biology, Applications and Mode of Action; Wiley: Chichester, UK, 1997.
41. Lopez Arbeloa, T.; Lopez Arbeloa, F.; Tapia, M. J.; Lopez Arbeloa, I. J Phys Chem 1993, 97, 4704-4707.
42. Rechthaler, K.; Köhler, G. Chem Phys 1994, 189, 99-116.
43. Gustavsson, T.; Cassara, L.; Gulbinas, V.; Gurzadyan, G.; Mialocq, J.-C; Pommeret, S.; Sorgius, M.; van der Meulen, P. J Phys Chem A 1998, 102, 4229-4245.
44. Christie, R. M.; Lui, C. H. Dyes Pigments 1999, 42, 85-93.
45. Mühlpfordt, A.; Schanz, R.; Ernsting, N. P.; Farztdinov, V.; Grimme, S. Phys Chem Chem Phys 1999, 1, 3209-3218.
46. Nad, S.; Pal, H. J Phys Chem A 2001, 105, 1097-1106.
47. Karmakar, R.; Samanta, A. J Phys Chem A 2002, 116, 44474452.
48. Krolocki, R.; Jarzeba, W.; Mostafavi, M.; Lampre, I. J Phys Chem A 2002, 106, 1708-1713.
49. Novak, I.; Kovak, B. J Electr Spect Rel Phenom 2000, 113, 9-13.
50. McCarthy, P. K.; Blanchard, G. J. J Phys Chem 1993, 97, 12205-12209.
51. Pryor, B. A.; Palmer, P. M.; Chen, Y.; Topp, M. R. Chem Phys Lett 1999, 299, 536-544.
52. Kovak, B.; Novak, I. Spectrochim Acta A 2002, 58, 1483-1488.
53. Cave, R. J.; Burke, K.; Castner, E. W. Jr. J Phys Chem A 2002, 106, 9294-9305.
54. Cave, R. J.; Castner, E. W. Jr. J Phys Chem A 2002, 106, 12117-12123.
55. Maroncelli, M.; Fleming, G. R. J Chem Phys 1987, 86, 6221-6239.
56. Maroncelli, M.; Fleming, G. R. J Chem Phys 1990, 92, 3251.
57. Horng, M.; Gardecki, J.; Papazyan, A.; Maroncelli, M. J Phys Chem 1995, 99, 17311-17337.
58. Ando, K. J Chem Phys 1997, 107, 4585-4596.
59. Matyushov, D. V.; Schmid, R.; Ladanyi, B. M. J Phys Chem B 1997, 101, 1035.
60. Kumar, P. V.; Maroncelli, M. J Chem Phys 1995, 103, 3038-3060.
61. Cichos, F.; Brown, R.; Rempel, U.; von Borczyskowski, C. J Phys Chem A 1999, 103, 2506-2512.
62. Cichos, F.; Brown, R.; Bopp, Ph. A. J Chem Phys 2001, 114, 6824-6833.
63. Cichos, F.; Brown, R.; Bopp, Ph. A. J Chem Phys 2001, 114, 6834-6842.
64. Becke, A. Phys Rev A 1988, 38, 3098-3100.
65. Lee, C.; Yang, W.; Parr, R. Phys Rev B 1988, 37, 785-789.
66. Troullier, N.; Martins, J. Phys Rev B 1991, 43, 1943-2006.
67. Martyna, G. J.; Tuckerman, M. E. J Chem Phys 1999, 110, 2810-2821.
68. Csaszar, P.; Pulay, P. J Mol Struct 1984, 114, 31.
69. Nose, S. J Chem Phys 1984, 81, 511.
70. Ghosh, S. K.; Deb, B. M. Chem Phys 1982, 71, 295-306.
71. Runge, E.; Gross, E. K. U. Phys Rev Lett 1984, 52, 997-1000.
72. Hirata, S.; Head-Gordon, M. Chem Phys Lett 1999, 314, 291-299.
73. CPMD code by J. Hutter et al., MPI fur Festkörperforschung and IBM Zurich Research Laboratory 1995-2002.
74. Case, D. A.; Pearlman, D. A.; Caldwell, J. A.; Cheatham, T. E.; Ross, W. S.; Simmerling, C. L.; Darden, T. A.; Merz, K. M.; Stanton, R. V.; Cheng, A. L. ; Vincent, J. J.; Crowley, M.; Ferguson, D. M.; Radmer, R. J.; Seibel, G. L.; Singh, U. C.; Weiner, P. K.; Kollman, P. A. AMBER 5, University of California: San Francisco, 1997.
75. van Gunsteren, W.; Berendsen, H. Mol.Phys. 1977, 34, 1311-1327.
76. Darden, T. A.; York, D.; Pedersen, L. J Chem Phys 1993, 98, 10089.
77. Essman, U.; Perera, L.; Berkowitz, M.; Darden, T. A.; Lee, H.; Pedersen, L. J Chem Phys B 1995, 103, 8577-8593.
78. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J Chem Phys 1983, 79, 926-935.
79. Jorgensen, W. L.; Briggs, J. M. Mol Phys 1987, 63, 547-558.
80. Laio, A.; VandeVondele, J.; Rothlisberger, U. J Phys Chem B 2002, 106, 7300-7307.
81. Bayliss, N. S.; Wills-Johnson, G. Spectrochim Acta 1968, 24A.
82. Coutinho, K.; Saavedra, N.; Canute, S. J Mol Struct (Theochem) 1999, 466, 69-75.
83. Moylan, C. R. J Phys Chem 1994, 98, 13513-13516.
84. Lide, D. R. CRC Handbook of Chemistry and Physics, 83rd ed.; CRC Press: Boca Raton, FL, 2002.