NMR chemical shifts as a tool to analyze first principles molecular dynamics simulations in condensed phases: The case of liquid water

Magnetic Resonance in Chemistry

Volumn 48, Issue SUPPL. 1, 2010, Pages

  Banyai, Douglas R ^a   Murakhtina, Tatiana ^b   Sebastiani, Daniel ^b,c  

^a MICHIGAN TECHNOLOGICAL UNIVERSITY   (United States)

^b MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

^c FREIE UNIVERSITÄT BERLIN   (Germany)

Author keywords

ab initio calculations; Car Parrinello molecular dynamics simulations; chemical shifts; hydrogen bond network; liquid water; NMR

Indexed keywords

COMPUTATIONAL CHEMISTRY; HYDROGEN BONDS; MOLECULAR DYNAMICS;

AB INITIO CALCULATIONS; CAR-PARRINELLO MOLECULAR DYNAMICS SIMULATIONS; CONDENSED PHASE; DYNAMICS SIMULATION; FIRST PRINCIPLES MOLECULAR DYNAMICS; HYDROGEN BOND NETWORKS; HYDROGEN-BOND NETWORKS; LIQUID WATER; NUCLEAR MAGNETIC RESONANCE CHEMICAL SHIFTS; STRUCTURAL DATA;

CHEMICAL SHIFT;

EID: 78649638730     PISSN: 07491581     EISSN: 1097458X     Source Type: Journal    
DOI: 10.1002/mrc.2620     Document Type: Article

References (61)

1. A. Soper, P. Rossky, Chem. Phys. 2000, 258, 107.
2. R. Kumar, J. R. Schmidt, J. L. Skinner, J. Chem. Phys. 2007, 126, 204107.
3. H. J. Bakker, J. L. Skinner, Chem. Rev. 2010, 110, 1498.
4. P. Wernet, D. Nordlund, U. Bergmann, M. Cavalleri, M. Odelius, H. Ogasawara, L. Naslund, T. Hirsch, L. Ojamae, P. Glatzel, L. G. M. Pettersson, A. Nilsson, Science 2004, 304, 995.
5. J. D. Smith, C. D. Cappa, K. R. Wilson, B. M. Messer, R. C. Cohen, R. J. Saykally, Science 2004, 306, 851.
6. A. Nilsson, P. Wernet, D. Nordlund, U. Bergmann, M. Cavalleri, M. Odelius, M. Cavalleri, M. Odelius, H. Ogasawara, L.-A. A. Naslund, T. K. Hirsch, L. Ojamae, P. Glatzel, L. G. M. Pettersson, Science 2005, 308, 793.
7. J. D. Smith, C. D. Cappa, K. R. Wilson, B. M. Messer, R. C. Cohen, R. J. Saykally, Science 2005, 308, 793b.
8. E. Pines, D. Pines, Y. Z. Ma, G. R. Fleming, ChemPhysChem 2004, 5, 1315.
9. B. E. Warren, X-Ray Diffraction;, Dover: Mineola, 1990.
10. R. Car, M. Parrinello, Phys. Rev. Lett. 1985, 55, 2471.
11. P. L. Silvestrelli, M. Bernasconi, M. Parrinello, Chem. Phys. Lett. 1997, 277, 478.
12. P. Silvestrelli, M. Parrinello, J. Chem. Phys. 1999, 111, 3572.
13. D. Sebastiani, M. Parrinello, ChemPhysChem 2002, 3, 675.
14. B. Chen, I. Ivanov, M. L. Klein, M. Parrinello, Phys. Rev. Lett. 2003, 91, 215503.
15. B. Pfrommer, F. Mauri, S. Louie, J. Am. Chem. Soc. 2000, 122, 123.
16. J. Schmidt, J. Hutter, H. W. Spiess, D. Sebastiani, ChemPhysChem 2008, 9, 2313.
17. T. Murakhtina, J. Heuft, J.-E. Meijer, D. Sebastiani, ChemPhysChem 2006, 7, 2578.
18. R. Scipioni, D. A. Schmidt, M. Boero, J. Chem. Phys. 2009, 130, 024502.
19. A. Miani, M. S. Helfand, S. Raugei, J. Chem. Theory Comp. 2009, 5, 2158.
20. E. C. Beret, K. Provost, D. Mueller, E. Sanchez Marcos, J. Phys. Chem. B 2009, 113, 12343.
21. M. P. Ljungberg, A. P. Lyubartsev, A. Nilsson, L. G. M. Pettersson, J. Chem. Phys. 2009, 131, 034501.
22. T. Heine, C. Corminboeuf, G. Seifert, Chem. Rev. 2005, 105, 3889.
23. G. Berghold, C. Mundy, A. Romero, J. Hutter, M. Parrinello, Phys. Rev. B 2000, 61, 10040.
24. P. Hohenberg, W. Kohn, Phys. Rev. 1964, 136, B864.
25. W. Kohn, L. J. Sham, Phys. Rev. A 1965, 140, 1133.
26. R. O. Jones, O. Gunnarsson, Rev. Mod. Phys. 1989, 61, 689.
27. A. D. Becke, Phys. Rev. A 1988, 38, 3098.
28. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
29. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
30. J. Hutter, A. Curioni, ChemPhysChem 2005, 6, 1788.
31. A. Putrino, D. Sebastiani, M. Parrinello, J. Chem. Phys. 2000, 113, 7102.
32. D. Sebastiani, M. Parrinello, J. Phys. Chem. A 2001, 105, 1951.
33. D. Sebastiani, G. Goward, I. Schnell, H. W. Spiess, J. Mol. Struct. (THEOCHEM) 2003, 625, 283.
34. D. Sebastiani, G. Goward, I. Schnell, M. Parrinello, Comp. Phys. Commun. 2002, 147, 707.
35. Y. Zhao, O. Tishchenko, D. Truhlar, J. Phys. Chem. B 2005, 109, 19046.
36. Y. Zhao, D. Truhlar, J. Phys. Chem. A 2005, 109, 5656.
37. T. Pennanen, J. Vaara, P. Lantto, A. Sillanpaa, K. Laasonen, J. Jokisaari, J. Am. Chem. Soc. 2004, 126, 11093.
38. T. S. Pennanen, P. Lantto, A. J. Sillanpaa, J. Vaara, J. Phys. Chem. A 2007, 111, 182.
39. J. Behler, M. Parrinello, Phys. Rev. Lett. 2007, 98, 146401.
40. J. Behler, S. Lorenz, K. Reuter, J. Chem. Phys. 2007, 127, 014705.
41. R. Z. Khaliullin, H. Eshet, T. D. Kuehne, J. Behler, M. Parrinello, Phys. Rev. B 2010, 81, 100103.
42. R. Bukowski, K. Szalewicz, G. C. Groenenboom, A. van der Avoird, Science 2007, 315, 1249.
43. J. C. Grossman, E. Schwegler, E. W. Draeger, F. Gygi, G. Galli, J. Chem. Phys. 2004, 120, 300.
44. I.-F. W. Kuo, C. J. Mundy, M. J. McGrath, J. I. Siepmann, J. VandeVondele, M. Sprik, J. Hutter, B. Chen, M. L. Klein, F. Mohamed, M. Krack, M. Parrinello, J. Phys. Chem. B 2004, 108, 12990.
45. I.-F. W. Kuo, C. J. Mundy, M. J. McGrath, J. I. Siepmann, J. Chem. Theory Comp. 2006, 2, 1274.
46. T. D. Kuhne, M. Krack, M. Parrinello, J. Chem. Theory Comput. 2009, 5, 235.
47. H.-S. Lee, M. E. Tuckerman, J. Chem. Phys. 2006, 125, 154507.
48. G. Hura, J. M. Sorenson, R. M. Glaeser, T. Head-Gordon, J. Chem. Phys. 2000, 113, 9140.
49. H.-S. Lee, M. E. Tuckerman, J. Chem. Phys. 2007, 126, 164501.
50. S. Goedecker, M. Teter, J. Hutter, Phys. Rev. B 1996, 54, 1703.
51. N. Troullier, J. L. Martins, Phys. Rev. B 1991, 43, 1993.
52. H. E. Gottlieb, V. Kotlyar, A. Nudelman, J. Org. Chem. 1997, 62, 7512.
53. E. Schwegler, J. C. Grossman, F. Gygi, G. Galli, J. Chem. Phys. 2004, 121, 5400.
54. H. Limbach, M. Pietrzak, S. Sharif, P. Tolstoy, I. Shenderovich, S. Smirnov, N. Golubev, G. Denisov, Chem. Eur. J. 2004, 10, 5195.
55. H. H. Limbach, Magn. Res. Chem. 2001, 39, 1.
56. P. M. Tolstoy, P. Schah-Mohammedi, S. N. Smirnov, N. S. Golubev, G. S. Denisov, H. H. Limbach, J. Am. Chem. Soc. 2004, 126, 5621.
57. H.-H. Limbach, P. M. Tolstoy, N. Perez-Hernandez, J. Guo, I. G. Shenderovich, G. S. Denisov, Isr. J. Chem. 2009, 49, 199.
58. J. VandeVondele, F. Mohamed, M. Krack, J. Hutter, M. Sprik, M. Parrinello, J. Chem. Phys. 2005, 122, 014515.
59. J. Hutter, "Computer code CPMD, version 3.12", Copyright IBM Corp. and MPI-FKF Stuttgart 1990-2008,.
60. S. P. Brown, H. W. Spiess, Chem. Rev. 2001, 101, 4125.
61. D. Sebastiani, Mod. Phys. Lett. B 2003, 17, 1301.