Dissecting the hydrogen bond: A quantum monte carlo approach

Journal of Chemical Theory and Computation

Volumn 4, Issue 9, 2008, Pages 1428-1434

  Sterpone, Fabio ^a   Spanu, Leonardo ^a,b,e   Ferraro, Luca ^a   Sorella, Sandro ^a   Guidoni, Leonardo ^c,d  

^a CASPUR   (Italy)

^b SISSA   (Italy)

^c SAPIENZA UNIVERSITY OF ROME   (Italy)

^d UNIVERSITY OF ROME TOR VERGATA   (Italy)

^e UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 58149242611     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct800121e     Document Type: Article

References (50)

1. Creighton, T. E. Proteins; W. H. Freeman and Co.: 1993.
2. Steiner, T. Angew. Chem., Int. Ed. Engl. 2002, 41, 49-76.
3. Franks, F. Water, a comprehensive treatise; Plenum: New York, 1972.
4. Ludwig, R. Angew. Chem., Int. Ed. Engl. 2001, 40, 1808-1827.
5. Xantheas, S. S. Chem. Phys. 2000, 258, 225-231.
6. Shin, J.; Hammer, N.; Diken, E.; Johnson, M.; Walters, R.; Jaeger, T.; Duncan, M.; Christie, R.; Jordan, K. Science 2004, 304, 1137-1140.
7. Ball, P. Chem. Rev. 2008, 108, 74-108.
8. Mas, E. M.; Bukowski, R.; K., S.; Groenenboom, G. C.; S., W. P. E.; van der Avoird, A. J. Chem. Phys. 2000, 113, 6687-6701.
9. Isaacs, E.; Shukla, A.; Platzman, P.; Hamann, D.; Barbiellini, B.; Tulk, C. Phys. Rev. Lett. 1999, 82, 600-603.
10. Ganthy, T.; Staroverov, V.; Koren, P. R.; Davidson, E. J. Am. Chem. Soc. 2000, 122, 1210-1214.
11. (11) Romero, A.; Silvestrelli, P.; Parrinello, M. Phys. Status Solidi B 2000, 220, 703-708.
12. Barbiellini, B.; Shukla, A. Phys. Rev. B 2002, 66, 235101.
13. Cho, C.; Singh, S.; Robinson, G. J. Chem. Phys. 1997, 107, 7979-7988.
14. Guillot, B. J. Mol. Liq. 2002, 101, 219-260.
15. Bratoz, S. Adv. Quantum Chem. 1967, 3, 209.
16. von Lilienfeld, O.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, D. Phys. Rev. Lett. 2004, 93, 153004.
17. Sorella, S.; Casula, M.; Rocca, D. J. Chem. Phys. 2007, 127, 014105.
18. Gurtubay, I.; Needs, R. J. Chem. Phys. 2007, 727, 124306.
19. Casula, M.; Sorella, S. J. Chem. Phys. 2003, 119, 6500-6511.
20. Anderson, P. Science 1987, 235, 1196-1198.
21. Casula, M.; Attaccalite, C.; Sorella, S. J. Chem. Phys. 2004, 121, 7110.
22. Benedict, W.; Gailar, N.; Plyer, E. J. Chem. Phys. 1956, 24, 1139.
23. Odutola, J. A.; Dyke, T. R. J. Chem. Phys. 1980, 72, 5062-5070.
24. Benedek, N.; Snook, I.; Towler, M.; Needs, R. J. Chem. Phys. 2006, 125, 104302.
25. Klopper, W.; van Duijneveldt-van de Rijdt, J.; van Duijneveldt, F. Phys. Chem. Chem. Phys. 2000, 2, 2227-2234.
26. Sorella, S. Phys. Rev. B 2005, 71, 241103.
27. Umrigar, C.; Toulouse, J.; Filippi, C.; Sorella, S.; Hennig, R. Phys. Rev. Lett. 2007, 98, 110201.
28. Burkatzki, M.; Filippi, C.; Dolg, M. J. Chem. Phys. 2007, 726, 234105.
29. Foulkes, W.; Mitas, L.; Needs, R.; Rajagopol, G. Rev. Mod. Phys. 2001, 73, 33.
30. ten Haaf, D. F. B.; van Bemmel, H. J. M.; van Leeuwen, J. M. J.; van Saarloos, W.; Ceperley, D. M. Phys. Rev. Lett. 1994, 72, 2442-2445.
31. Casula, M.; Filippi, C.; Sorella, S. Phys. Rev. Lett. 2005, 95, 100201-100204.
32. Casula, M. Phys. Rev. B 2006, 74, 161102(R)
33. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471-2474.
34. Becke, A. Phys. Rev. A 1988, 38, 3098-3100.
35. Lee, C.; Yang, W.; Parr, R. Phys. Rev. B 1988, 37, 785-789.
36. Becke, A. J. Chem. Phys. 1993, 98, 5648-5652.
37. Troullier, N.; Martins, J. Phys. Rev. B 1991, 43, 1993-2006.
38. Lin, I.; Coutinho-Neto, M.; Felsenheimer, C.; von Lilienfeld, O.; Tavernelli, I.; Rothlisberger, U. Phys. Rev. B 2007, 75, 205131.
39. Dobson, J.; Wang, J.; Dinte, B.; McLennan, K.; Le, H. Int. J. Quantum Chem. 2005, 101, 579-598.
40. Diedrich, C.; Luchow, A.; Grimme, S. J. Chem. Phys. 2005, 123, 184106.
41. Coutinho, K.; Guedes, R.; Cabral, B.; Canuto, S. Chem. Phys. Lett. 2003, 369, 345-353.
42. Cohen-Tannoudji, C.; Diu, B.; Lalo, F. Quantum Mechanics; Wiley-Interscience: 1977; Vol. II.
43. Lifshitz, E. M.; Landau, L. D. Quantum Mechanics: non-relativistic theory; Butterworth-Heinemann: 1981; Vol. III.
44. Mas, E. M.; K, S.; Bukowski, R.; Jeziorski, B. J. Chem. Phys. 1997, 107, 4207.
45. Misquitta, A. J.; Podeszwa, R.; Jeziorski, B.; Szalewicz, K. J. Chem. Phys. 2005, 123, 214103.
46. Wu, X.; Vargas, M.; Nayak, S.; Lotrich, V.; Scoles, G. J. Chem. Phys. 2001, 115, 8748-8757.
47. Morokuma, K. Acc. Chem. Rev. 1977, 10, 294-300.
48. Singh, U. C.; Kollman, P. J. Chem. Phys. 1985, 83, 4033-4040.
49. Mo, Y.; Gao, J.; Peyerimhoff, S. J. Chem. Phys. 2000, 112, 5530-5538.
50. Iwata, S.; Nagata, T. Theor. Chem. Acc. 2007, 117, 137-144.