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
87. Ab initio ONIOM-Molecular dynamics (MD) study on the deamination reaction by cytidine deaminase,
Toshiaki. Matsubara, Michel Dupuis and Misako Aida,
Journal of Physical Chemistry B, 111, 9965-9974 (2007).
DOI: 10.1021/jp072732k
85. The ONIOM molecular dynamics method for biochemical applications:cytidine deaminase,
Toshiaki Matsubara, Michel Dupuis and Misako Aida,
Chemical Physics Letters, 437(1-3), 138-142 (2007).
DOI: 10.1016/j.cplett.2007.01.085
71. An Ab Initio MO Study on Orbital Interaction and Charge Distribution in Alkali Metal Aqueous Solution: Li+, Na+ and K+,
Masato Tanaka and Misako Aida,
Journal of Solution Chemistry, 33 (6-7), 887-901(2004).
DOI: 10.1023/B:JOSL.0000043648.89461.62
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
63.A polarizable mixed Hamiltonian model of electronic structure for micro-solvated excited states. I. Energy and gradients formulation and application to formaldehyde (1A2),
Michel Dupuis, Misako Aida, Y. Kawashima and Kimihiko Hirao,
Journal of Chemical Physics, 117 (3), 1242-1255 (2002).
DOI: 10.1063/1.1483858
59.Critical Assessment of the Hybrid QM/MM-pol-vib Approach: Small water clusters using polarizable flexible water potentials,
Misako Aida, Hiroshi Yamataka and Michel Dupuis,
International Journal of Quantum Chemistry, 77, 199-210 (2000).
DOI: 10.1002/(SICI)1097-461X(2000)77:1<199::AID-QUA19>3.0.CO;2-T