Parallelized QM/MC simulations applied to the Diels-Alder reaction in aqueous, methanol and propane solutions

Chemical Physics Letters

Volumn 460, Issue 1-3, 2008, Pages 331-335

  Yamaguchi, Toru ^a   Sumimoto, Michinori ^a   Hori, Kenzi ^a  

^a YAMAGUCHI UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; ADDITION REACTIONS; CHEMICAL ACTIVATION; CHEMICAL REACTIONS; COSMIC RAY DETECTORS; METHANOL; MONTE CARLO METHODS; OLEFINS; PARALLEL ALGORITHMS; PROPANE;

APPLIED (CO); COMPUTATIONAL TIME; CYCLOPENTADIENE; DIELS-ALDER (DA) REACTION; METROPOLIS SAMPLING; MONTE CARLO SIMULATION (MCS); MP2/6-31G; QUANTUM MECHANICAL CALCULATIONS;

CALCULATIONS;

EID: 46849104523     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2008.05.078     Document Type: Article

References (17)

1. E. Buncel, R.A. Stairs, H. Wilson, The Role of the Solvent in Chemical Reactions, Oxford Chemistry Masters, 6, Oxford Univ Pr Published, 2003.
2. T. Yamaguchi, K. Hori, XIIth International Congress of Quantum Chemistry, A062
3. T. Yamaguchi, M. Sumimoto, K. Hori, J. Comput. Aided Chem., submitted for publication.
4. Radev R., and Proykova A. Comput. Chem. Commun. 47 (2002) 242
5. Amdahl G.M. AFIPS Conf. Proc. 30 (1967) 483
6. Rideout D.C., and Breslew R. J. Am. Chem. Soc. 102 (1980) 7816
7. Breslow R., and Guo T. J. Am. Chem. Soc. 110 (1988) 5615
8. Breslow R. Acc. Chem. Res. 24 (1991) 159
9. Blozijl W., Blandmer M.J., and Engberts J.B.F.N. J. Am. Chem. Soc. 113 (1991) 4241
10. Blake J.F., and Jorgensen W.L. J. Am. Chem. Soc. 113 (1991) 7430
11. Jorgensen W.L., Blake J.F., Lim D.C., and Severance D.L. J. Chem. Soc. Faraday Trans. 90 (1994) 1727
12. Hori K., Dou N., Okano K., Ohgami A., and Tsukube H. J. Comput. Chem. 23 (2002) 1226
13. Okano K., Tsukube H., and Hori K. Tetrahedron 60 (2004) 10877
14. Okano K., Tsukube H., and Hori K. Tetrahedron 61 (2005) 12006
15. Stewart J.J.P. J. Comput. Chem. 10 (1989) 209
16. Mopac 2000 ver.1.0, Fujitsu Ltd., Tokyo, Japan, 1999.
17. M.J. Frisch et al., Gaussian 03, Revision C.02, Gaussian Inc., Wallingford CT, 2004.