Nuclear magnetic resonance chemical shifts from hybrid DFT QM/MM calculations

Journal of Physical Chemistry B

Volumn 108, Issue 9, 2004, Pages 2807-2815

  Sebastiani, Daniel ^a   Rothlisberger, Ursula ^b  

^a MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

^b Ecl Polytech Federale de Lausanne   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL MODIFICATION; HAMILTONIANS; HYDROGEN BONDS; MOLECULAR DYNAMICS; NUMERICAL METHODS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

CHEMICAL SHIFTS; ELECTRONIC INTERACTION; MOLECULAR MECHANICAL;

NUCLEAR MAGNETIC RESONANCE;

EID: 1542366469     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0364304     Document Type: Article

References (48)

1. Brown, S.; Spiess, H. W. Chem. Rev. 2001, 101, 4125.
2. Mauri, F.; Pfrommer, B.; Louie, S. Phys. Rev. Lett. 1996, 77, 5300-5303.
3. Sebastiani, D.; Parrinello, M. J. Phys. Chem. A 2001. 105, 1951.
4. Jones, R. O.; Gunnarsson, O. Rev. Mod. Phys. 1989, 61, 689-746.
5. Mauri, F.; Pfrommer, B.; Louie, S. Phys. Rev. Lett. 1997, 79, 2340.
6. Yoon, Y.; Pfrommer, B.; Mauri, F.; Louie, S. Phys. Rev. Lett. 1998, 80, 3388.
7. Sebastiani, D.; Parrinello, M. ChemPhysChem 2002, 3, 675.
8. Pfrommer, B.; Mauri, F.; Louie, S. J. Am. Chem. Soc. 2000, 122, 123-129.
9. Goward, G.; Schuster, M. F.; Sebastiani, D.; Schnell, I.,; Spiess, H. W. J. Phys. Chem. B 2002, 106, 9322.
10. Sherwood, P. In Modern Methods and Algorithms of Quantum Chemistry; Grotendorst, J., Ed.; NIC Series; John von Neumann Institute for Computing: Jülich 2000; Vol. 1, pp 257-277.
11. Cui, Q.; Karplus, M. J. Phys. Chem. B 2000, 104, 3721-3743.
12. Cui, Q.; Karplus, M. J. Chem. Phys. 2000, 112, 1133.
13. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 98, revision A. 7; Gaussian Inc.: Pittsburgh, PA 1998.
14. Laio, A.; VandeVondele, J.; Roethlisberger, U. J. Chem. Phys. 2002, 116, 6941
15. van Gunsteren, W.; Berendsen, H. Computer code GROMOS96.
16. Case, D. A.; Pearlman, D. A.; Caldwell, J. W.; T. E. C., III; Wang, J.; Ross, W. S.; Simmerling, C.; Darden, T.; Merz, K. M.; Stanton, R. V.; Cheng, A.; Vincent, J. J.; Crowley, M.; Tsui, V.; Gohlke, H.; Radmer, R.; Duan, Y.; Pitera, J.; Massova, I.; Seibel, G. L.; Singh, U. C.; Weiner, P.; Kollman, P. A. Computer code AMBER.
17. Car, R.; Parrinello, M. Phys. Lett. 1985, 55, 2471.
18. Hutter, J.; Marx, D.; Focher, P.; Tuckerman, M.; Andreoni, W.; Curioni, A.; Fois, E.; Roetlisberger, U.; Giannozzi, P.; Deutsch, T.; Alavi, A.; Sebastiani, D.; Laio, A.; VandeVondele, J.; Seitsonen, A.; Billeter, S.; Parrinello, M. Computer code CPMD, version 3.8.
19. Sebastiani, D.; Goward, G.; Schnell, I.; Spiess, H.-W. J. Mol. Struct. (THEOCHEM) 2003, 625, 283-288.
20. von Lilienfeld-Toal, O. A.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, D. Manuscript in preparation.
21. Putrino, A.; Sebastiani, D.; Parrinello, M. J. Chem. Phys. 2000, 113, 7102.
22. Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864.
23. Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133.
24. Kutzelnigg, W. Isr. J. Chem. 1980, 19, 193.
25. Ditchfield, R. J. Chem. Phys. 1972, 56, 5688.
26. Keith, T. A.; Bader, R. F. W. Chem. Phys. Lett. 1993, 210, 223.
27. Berghold, G.; Mundy, C.; Romero, A.; Hutter, J.; Parrinello, M. Phys. Rev. B 2000, 61, 10040.
28. Sebastiani, D.; Goward, G.; Schnell, I.; Parrinello, M. Comput. Phys. Commun. 2002, 147, 707.
29. Martyna, G.; Tuckerman, M. J. Chem. Phys. 1999, 110, 1810.
30. Amovilli, C.; Mennucci, B. J. Phys. Chem. B 1997, 101, 1051-1057.
31. Gordon, M. S.; Freitag, M. A.; Bandyopadhyay, P.; Jensen, J. H.; Kairys, V.; Stevens, W. J. J. Phys. Chem. A 2001, 105, 293-307.
32. Cui, Q. J. Chem. Phys. 2002, 117, 4720-4728.
33. Jensena, J. H.; Gordon, M. S. J. Chem. Phys. 1998, 108, 4772-4782.
34. Zhang, Y.; Lee, T.-S.; Yang, W. J. Phys. Chem. 1999, 110, 46-54.
35. Silvestrelli, P.; Parrinello, M. J. Chem. Phys. 1999, 111, 3572.
36. Hartwigen, C.; Goedecker, S.; Hutter, J. Phys. Rev. B 1998, 58, 3641.
37. Sprik, M.; Hutter, J.; Parrinello, M. J. Chem. Phys. 1996, 105, 1142.
38. Silvestrelli, P. L.; Bernasconi, M.; Parrinello, M. Chem. Phys. Lett. 1997, 277, 478-482.
39. Katrusiak, A. Phys. Rev. Lett. 1996, 77, 4366.
40. Sakane, S.; Yezdimer, E. M.; Liu, W.; Barriocanal, J. A.; Doren, D. J.; Woodb, R. H. J. Chem. Phys. 2000, 113, 2583-2593.
41. Tu, Y.; Laaksonen, A. Chem. Phys. Lett. 2000, 329, 283-288.
42. Modig, K.; Halle, B. J. Am. Chem. Soc. 2002, 124, 12031-12041.
43. Eisenberg, D.; Kauzmann, W. The Structure and Properties of Water Clarendon: Oxford, U.K., 1969.
44. Walrafen, G. E. Water. A Comprehensive Treatise; Franks, F., Ed.; Plenum Press: New York, 1972; Vol. 1
45. Stillinger, F. H. Science 1980, 209, 451.
46. Pickard, C. J.; Mauri, F. Phys. Rev. B 2001, 63, 245101.
47. Sebastiani, D.; Rothlisberger, U. In Medicinal Quantum Chemistry; Mannhold, R., Kubiny, H., Folkers, G., Series Eds.; 88, of Methods and Principles in Medical Chemistry; Wiley-VCH: Weinheim, Germany, 2003; pp 5-36.
48. Bayly, C. I.; Cieplak, P.; Cornell, W. D.; Kollman, P. A. J. Phys. Chem. 1993, 97, 10269.