Direct quantum mechanical/molecular mechanical simulations of two-dimensional vibrational responses: N-methylacetamide in water

New Journal of Physics

Volumn 12, Issue , 2010, Pages

  Jeon, Jonggu ^a   Cho, Minhaeng ^a,b  

^a Korea University   (South Korea)

^b Korea Basic Science Institute (KBSI)   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

2D SPECTRA; ANHARMONICITIES; CLASSICAL FORCE FIELDS; CLASSICAL LIMITS; CLASSICAL MOLECULAR DYNAMICS; COMPUTATIONAL ALGORITHM; CONDENSED PHASIS; CROSS PEAKS; DIPOLE-DIPOLE; FORCE FIELDS; HARMONIC BOND POTENTIALS; IR SPECTROSCOPY; MATRIX FORMALISM; N-METHYLACETAMIDE; NON-LINEAR RESPONSE; NONLINEAR SIGNALS; PHOTON ECHOES; POISSON BRACKETS; PUMP-PROBE; QUANTUM MECHANICAL; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; QUANTUM MECHANICAL/MOLECULAR MECHANICAL SIMULATIONS; QUANTUM RESPONSE FUNCTIONS; SPECTROSCOPIC TECHNIQUE; THIRD-ORDER; VERTICAL SPLITTING; VIBRATIONAL ANHARMONICITY; VIBRATIONAL COUPLINGS; VIBRATIONAL MODES; VIBRATIONAL RESPONSE; WATER CLUSTER;

CARBON MONOXIDE; COMPUTATION THEORY; DYNAMICS; MOLECULAR DYNAMICS; PHOTONS; QUANTUM THEORY; TWO DIMENSIONAL;

INFRARED SPECTROSCOPY;

EID: 77953554498     PISSN: 13672630     EISSN: None     Source Type: Journal    
DOI: 10.1088/1367-2630/12/6/065001     Document Type: Article

References (64)

1. Cho M 2009 Two-Dimensional Optical Spectroscopy (Boca Raton: CRC Press)
2. Ernst R R, Bodenhausen G and Wokaun A 1987 Nuclear Magnetic Resonance in One and Two Dimensions (Oxford: Oxford University Press)
3. Wuthrich K 1986 NMR of Proteins and Nucleic Acids (New York: Wiley)
4. Hamm P, Lim M and Hochstrasser R M 1998 J. Phys. Chem. B 102 6123-6138
5. Tanimura Y and Mukamel S 1993 J. Chem. Phys. 99 9496-9511
6. Park K and Cho M 1998 J. Chem. Phys. 109 10559-10569
7. Cho M 1999 Advances in Multi-Photon Processes and Spectroscopy ed S H Lin, A A Villaeys and Y Fujimura (Singapore: World Scientific Pulblishing) pp 229-300
8. Mukamel S 2000 Annu. Rev. Phys. Chem. 51 691-729
9. Cho M 2002 Phys Chem Comm 5 40-58
10. Jonas D M 2003 Annu. Rev. Phys. Chem. 54 425-463
11. Khalil M, Demirdöven N and Tokmakoff A 2003 J. Phys. Chem. A 107 5258-5279
12. Cho M 2008 Chem. Rev. 108 1331-1418
13. Zheng J, Kwak K and Fayer M D 2007 Ace. Chem. Res. 40 75-83
14. Ganim Z, Chung H S, Smith A W, DeFlores L P, Jones K C and Tokmakoff A 2008 Ace. Chem. Res. 41 432-441
15. Jeon J, Yang S, Choi J-H and Cho M 2009 Ace. Chem. Res. 42 1280-1289
16. Jansen T I C and Knoester J 2009 Ace. Chem. Res. 42 1405-1411
17. Mukamel S 1995 Principles of Nonlinear Optical Spectroscopy (Oxford: Oxford University Press)
18. Asbury J B, Steinel T, Stromberg C, Corcelli S A, Lawrence C P, Skinner J L and Fayer M D 2004 J. Phys. Chem. A 108 1107-1119
19. Leegwater J A and Mukamel S 1995 J. Chem. Phys. 102 2365-2371
20. Mukamel S, Khidekel V and Chernyak V 1996 Phys. Rev. E 53 R1-4
21. Saito S and Ohmine I 1998 J. Chem. Phys. 108 240-251
22. Ma A and Stratt R M 2000 Phys. Rev. Lett. 85 1004-1007
23. Jansen T I C, Snijders J G and Duppen K 2000 J. Chem. Phys. 113 307-311
24. Saito S and Ohmine I 2002 Phys. Rev. Lett. 88 207401
25. Dellago C and Mukamel S 2003 Phys. Rev. E 67 035205
26. Dellago C and Mukamel S 2003 J. Chem. Phys. 119 9344-9354
27. Noid W G, Ezra G S and Loring R F 2004 J. Phys. Chem. B 108 6536-6543
28. Kryvohuz M and Cao J 2006 Phys. Rev. Lett. 96 030403
29. Malinin S V and Chernyak V Y 2008 Phys. Rev. E 77 025201
30. Malinin S V and Chernyak V Y 2008 Phys. Rev. E 77 056201
31. Ma A and Stratt R M 2002 J. Chem. Phys. 116 4962-4971
32. Saito S and Ohmine I 2003 J. Chem. Phys. 119 9073-9087
33. Nagata Y, Tanimura Y and Mukamel S 2007 J. Chem. Phys. 126 204703
34. Yagasaki T and Saito S 2008 J. Chem. Phys. 128 154521
35. Yagasaki T and Saito S 2009 Ace. Chem. Res. 42 1250-1258
36. Gao J 1996 Reviews in Computational Chemistry vol 7, ed K B Lipkowitz and D B Boyd (New York: VCH) pp 119-185
37. Stewart JJP 1989 J. Comput. Chem. 10 209-220
38. Kwac K and Cho M 2003 J. Chem. Phys. 119 2256-2263
39. Kwac K, Lee H and Cho M 2004 J. Chem. Phys. 120 1477-1490
40. Dijkstra A G, Jansen T I C, Bloem R and Knoester J 2007 J. Chem. Phys. 127 194505
41. Bloem R, Dijkstra A G, Jansen T I C and Knoester J 2008 J. Chem. Phys. 129 055101
42. Zanni M T, Asplund M C and Hochstrasser R M 2001 J. Chem. Phys. 114 4579-4590
43. Woutersen S, Pfister R, Hamm P, Mu Y, Kosov D S and Stock G 2002 J. Chem. Phys. 117 6833-6840
44. Rubtsov IV, Wang J and Hochstrasser R M 2003 Proc. Nat. Acad. Sei. USA 100 5601-5606
45. DeCamp M F, DeFlores L, McCracken J M, Tokmakoff A, Kwac K and Cho M 2005 J. Phys. Chem. B 109 11016-11026
46. DeFlores L P, Ganim Z, Ackley S F, Chung H S and Tokmakoff A 2006 J. Phys. Chem. B 110 18973-18980
47. Goldstein H 1980 Classical Mechanics (Reading, MA: Addison-Wesley)
48. Williams R B and Loring R F 2000 J. Chem. Phys. 113 1932-1941
49. Allen M P and Tildesley D J 1987 Comput. Simul. Liquids (Oxford: Clarendon)
50. Garashchuk S and Light J C 2000 J. Chem. Phys. 113 9390-9392
51. Case D A et al 2006 AMBER 9 (San Francisco: University of California)
52. Wu Y, Tepper H L and Voth G A 2006 J. Chem. Phys. 124 024503
53. Mulliken R S 1955 J. Chem. Phys. 23 1833-1840
54. McQuarrie D A 1976 Statistical Mechanics (New York: Harper and Row)
55. Yang S and Cho M 2005 J. Chem. Phys. 123 134503
56. Besley N A 2004 J. Phys. Chem. A 108 10794-10800
57. Myshakina N S, Ahmed Z and Asher S A 2008 J. Phys. Chem. B 112 11873-11877
58. Khalil M, Demirdöven N and Tokmakoff A 2003 Phys. Rev. Lett. 90 047401
59. Yang S and Cho M 2009 J. Chem. Phys. 131 135102
60. Elstner M, Porezag D, Jungnickel G, Eisner J, Haugk M, Frauenheim T, Suhai S and Seifert G 1998 Phys. Rev. B 58 7260-7268
61. Noid W G and Loring R F 2004 J. Chem. Phys. 121 7057-7069
62. Kryvohuz M and Cao J 2005 Phys. Rev. Lett. 95 180405
63. Noid W G, Ezra G S and Loring R F 2004 J. Chem. Phys. 120 1491-1499
64. Gruenbaum S M and Loring R F 2008 J. Chem. Phys. 129 124510