Multi-level quantum monte Carlo wave functions for complex reactions: The decomposition of α-hydroxy-dimethylnitrosamine

Journal of Computational Chemistry

Volumn 35, Issue 1, 2014, Pages 30-38

  Fracchia, Francesco ^a   Filippi, Claudia ^b   Amovilli, Claudio ^c  

^a UNIVERSITY OF FERRARA   (Italy)

^b UNIVERSITY OF TWENTE   (Netherlands)

^c UNIVERSITY OF PISA   (Italy)

Author keywords

Dimethylnitrosamine; J LGVB wave functions; Potential energy surfaces; Quantum Monte Carlo

Indexed keywords

CONFIGURATION INTERACTION METHOD; DIMETHYLNITROSAMINE; ELECTRONIC ENERGIES; MULTILEVEL SCHEMES; QUANTUM MONTE CARLO; RETRO-ENE REACTION; TWO-STEP MECHANISMS; TWO-STEP REACTION MECHANISMS;

POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; WAVE FUNCTIONS;

NITROSAMINES;

EID: 84888319852     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23461     Document Type: Article

References (34)

1. A. Luchow, Wiley Interdiscip. Rev. Comput. Mol. Sci. 2011, 1, 388.
2. M. Korth, A. Lüchow, S. Grimme, J. Phys. Chem. A 2008, 112, 2104.
3. O. Valsson, C. Filippi, J. Chem. Theory Comput. 2010, 6, 1275.
4. M. Dubecký, R. Derian, L. Mitas, I. Štich, J. Chem. Phys. 2010, 133, 244301.
5. F. M. Floris, C. Filippi, C. Amovilli, J. Chem. Phys. 2012, 137, 075102.
6. C. Filippi, F. Buda, L. Guidoni, A. Sinicropi, J. Chem. Theory Comput. 2012, 8, 112.
7. O. Valsson, P. Campomanes, I. Tavernelli, U. Rothlisberger, C. Filippi, J. Chem. Theory Comput. 2013, 9, 2441.
8. F. Fracchia, C. Filippi, C. Amovilli, J. Chem. Theory Comput. 2012, 8, 1943.
9. F. Fracchia, C. Filippi, C. Amovilli, J. Chem. Theory Comput. 2013, 9, 3453.
10. C. Lu, Y. Liu, R. Zhong, J. Mol. Struct. (Theochem) 2009, 893, 106.
11. E. C. Miller, J. A. Miller, Cancer 1981, 47, 1055.
12. E. C. Miller, J. A. Miller, Cancer 1981, 47, 2327.
13. H. Bartsch, R. Montesano, Carcinogenesis 1984, 11, 1381.
14. W. A. Mitch, J. O. Sharp, R. R. Trussell, R. L. Valentine, L. Alvarez-Cohen, D. L. Sedlak, Environ. Eng. Sci. 2003, 20, 389.
15. S. S. Walse, W. A. Mitch, Environ. Sci. Technol. 2008, 42, 1032.
16. S. S. Hecht, Chem. Res. Toxicol. 1998, 11, 559.
17. S. S. Hecht, J. Natl Cancer Inst. 1999, 91, 1194.
18. L. Ji, G. Schüürmann, J. Phys. Chem. B 2012, 116, 903.
19. A. Streeter, R. Nims, P. Sheffels, Y. Heur, C. Yang, B. Mico, C. Gombar, L. Keefer, Cancer Res. 1990 50, 1144.
20. V. Lee, L. Keefer, M. Archer, Chem. Res. Toxicol. 1996, 9, 1319.
21. L. Li, A. Zhang, Z. Li, J. Mol. Struct. (Theochem) 2006, 759, 239.
22. J. Zheng, Y. Zhao, D. Truhlar, J. Chem. Theory Comput. 2009, 5, 808.
23. B. J. Lynch, D. G. Truhlar, J. Phys. Chem. A 2001, 105, 2936.
24. A. Reed, F. Weinhold, J. Chem. Phys. 1985, 83, 1736.
25. C. J. Umrigar, J. Toulouse, C. Filippi, S. Sorella, R. G. Hennig, Phys. Rev. Lett. 2007, 98, 110201.
26. C. Filippi, C. J. Umrigar, J. Chem. Phys. 1996, 105, 213.
27. M. Burkatzki, C. Filippi, M. Dolg, J. Chem. Phys. 2007, 126, 234105.
28. M. Casula, Phys. Rev. B 2006, 74, 161102.
29. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. J. A. Vreven, J. Montgomery, J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, D. J. Fox, Gaussian 09; Gaussian, Inc.: Wallingford, CT, 2009.
30. I. M. Alecu, J. Zheng, Y. Zhao, D. G. Truhlar, J. Chem. Theory Comput. 2010, 6, 2872.
31. M. Karelson, V. S. Lobanov, A. R. Katritzky, Chem. Rev. 1996, 96, 1027.
32. A. M. Helguera, M. N. D. S. Cordeiro, M. A. Cabrera Perez, R. D. Combes, M. P. Gonzales, Toxicol. Appl. Pharmacol. 2008, 231, 197.
33. For the hydrogen atom, we use a more accurate BFD pseudopotential and basis set., M. Dolg, and, C. Filippi, private communication.
34. CHAMP is a quantum Monte Carlo program package written by, C. J. Umrigar, C. Filippi, and collaborators.