References:

91. Two-dimensional free-energy surface on the exchange reaction of alkyl chloride/chloride using the QM/MM-MC method, Masayuki Ohisa, Hiroshi Yamataka, Michel Dupuis and Misako Aida, Physical Chemistry Chemical Physics, 10, 844-849 (2008).
DOI: 10.1039/b712565h

68. Dynamics-Driven Reaction Pathway in an Intrameolecular Rearrangement, Salai Cheettu Ammal, Hiroshi Yamataka, Misako Aida and Michel Dupuis, Science, 299, 1555-1557 (2003).
DOI: 10.1126/science.1079491

67. Ab initio molecular dynamics studies on substitution vs. electron transfer reactions of substituted ketyl radical anions with chloroalkanes: How do the two products form in a borderline mechanism?, Hiroshi Yamataka, Misako Aida and Michel Dupuis, Journal of Physical Organic Chemistry, 16, 475-483 (2003).
DOI: 10.1002/poc.610

64. Ab Initio Direct Molecular Dynamics Simulations and QM/MM Computations in Search of Organic Reaction Mechanism, Hiroshi Yamataka and Misako Aida, Bulletin of the Chemical Society of Japan, 75, 2555-2569 (2002).
DOI: 10.1246/bcsj.75.2555

62.Analysis of borderline substitution/electron-transfer pathways from direct ab initio MD simulations, Hiroshi Yamataka, Misako Aida and Michel Dupuis, Chemical Physics Letters, 353, 310-316 (2002).
DOI: 10.1016/S0009-2614(02)00041-6

56.One transition state leading to two product states: ab initio MD simulations of the reaction of formaldehyde radical anion and methyl chloride, Hiroshi Yamataka, Misako Aida and Michel Dupuis, Chemical Physics Letters, 300, 583-587 (1999).
DOI: 10.1016/S0009-2614(98)01440-7

53.Ab initio MD simulations of a prototype of methyl chloride hydrolysis with explicit consideration of three water molecules: a comparison of MD trajectories with the IRC path, Misako Aida, Hiroshi Yamataka and Michel Dupuis, Theoretical Chemistry Accounts, 102, 262-271 (1999).
DOI: 10.1007/s002140050497

52.An ab initio MO study on the hydrolysis of methyl chloride, Hiroshi Yamataka and Misako Aida, Journal of Molecular Structure (Theochem), 461-462, 417- 427 (1999).

51.Ab initio molecular dynamics simulations on the hydrolysis of methyl chloride with explicit consideration of three water molecules, Misako Aida, Hiroshi Yamataka and Michel Dupuis, Chemical Physics Letters, 292, 474-480 (1998).
DOI: 10.1016/S0009-2614(98)00706-4

50.An ab initio MO study on the hydrolysis of methyl chloride with explicit consideration of 13 water molecules, Hiroshi Yamataka and Misako Aida, Chemical Physics Letters, 289, 105-109 (1998).
DOI: 10.1016/S0009-2614(98)00311-X