Publications

 [ 1984 - 1989 ]    [ 1990 - 1994 ]    [ 1995 - 1999 ]    [ 2000 - 2004 ]    [ 2005 - 2009 ]    [ 2010 - 2014 ] 
[ 2015 - 2020 ]   [ 2021 - 2025 ]

1984 - 1989

• Dewar, M. J. S., Merz, K. M., and Stewart, J. J. P. (1984) Tunneling dynamics of cyclobutadiene, Journal of the American Chemical Society 106, 4040-4041. 
• Dewar, M. J. S., Merz, K. M., and Stewart, J. J. P. (1985) Vibrationally assisted tunneling (VAT) in a 1,5 hydrogen shift, Journal of the Chemical Society-Chemical Communications, 166-168.
• Dewar, M. J. S., Grady, G. L., Kuhn, D. R., and Merz, K. M. (1984) Ground-states of molecules .69. Aspects of organotin chemistry, Journal of the American Chemical Society 106, 6773-6777.
• Dewar, M. J. S., and Merz, K. M. (1985) The MNDO Potential energy surface and tunnelling dynamics of the cyclobutadiene radical cation, Theochem-Journal of Molecular Structure 23, 59-65. 
• Dewar, M. J. S., and Merz, K. M. (1985) Does chair cyclooctatetraene exist?, Journal of the Chemical Society-Chemical Communications, 343-344. 
• Dewar, M. J. S., and Merz, K. M. (1985) On the double proton shift in azophenine, Theochem-Journal of Molecular Structure 25, 183-185. 
• Dewar, M. J. S., and Merz, K. M. (1985) Mechanism of the azulene to naphthalane rearrangement, Journal of the American Chemical Society 107, 6111-6112. 
• Dewar, M. J. S., and Merz, K. M. (1985) Potential energy surfaces and tunneling dynamics of some Jahn-Teller active molecules, Journal of Physical Chemistry 89, 4739-4744.
• Dewar, M. J. S., Grady, G. L., Merz, K. M., and Stewart, J. J. P. (1985) Ground states  of molecules .74. MNDO calculations for compounds containing mercury, Organometallics 4, 1964-1966. 
• Dewar, M. J. S., and Merz, K. M. (1985) Ground states of molecules .78. Aspects of organomercury chemistry, Organometallics 4, 1967-1972. 
• Dewar, M. J. S., and Merz, K. M. (1985) The development and use of Quantum molecular models .77. MNDO calculations for the dehydrocyclooctatetraenes, Journal of the American Chemical Society 107, 6175-6179. 
• Dewar, M. J. S., and Merz, K. M. (1986) Ground states of molecules .84. MNDO calculations for compounds containing zinc, Organometallics 5, 1494-1496. 
• Dewar, M. J. S., and Merz, K. M. (1986) The C10H8 potential energy surface - The azulene to naphthalene rearrangementT, Journal of the American Chemical Society 108, 5142-5145. 
• Dewar, M. J. S., and Merz, K. M. (1986) Thermal rearrangements of C10H8 species - benzvalene analogs and the automatization of naphthalene, Journal of the American Chemical Society 108, 5146-5153. 
• Dewar, M. J. S., and Merz, K. M. (1986) On the question of heavy atom tunneling in the 2-norbornyl cation, Journal of the American Chemical Society 108, 5634-5635.
• Dewar, M. J. S., and Merz, K. M. (1987) The Reformatsky Reaction, Journal of the American Chemical Society 109, 6553-6554. 
• Merz, K. M., Hoffmann, R., and Balaban, A. T. (1987) 3,4-connected carbon nets - through-space and through-bond interactions in the solid state, Journal of the American Chemical Society 109, 6742-6751. 
• Dewar, M. J. S., and Merz, K. M. (1988) AM1 Parameters for Zinc, Organometallics 7, 522-524. 
• Merz, K. M., and Reynolds, C. H. (1988) Tautomerism in free base porphyrins - the porphyrin potential energy surface, Journal of the Chemical Society-Chemical Communications, 90-92. 
• Merz, K. M., and Hoffmann, R. (1988) D10-D10 Interactions - Multinuclear Copper(I) Complexes, Inorganic Chemistry 27, 2120-2127. 
• Holloway, M. K., Reynolds, C. H., and Merz, K. M. (1989) An ab initio investigation of the double proton shift in azophenine, Journal of the American Chemical Society 111, 3466-3468. 
• Merz, K. M., Hoffmann, R., and Dewar, M. J. S. (1989) Mode of Action of Carbonic Anhydrase, Journal of the American Chemical Society 111, 5636-5649. 
• Merz, K. M., and Kollman, P. A. (1989) Free energy perturbation simulations of the inhibition of thermolysin - prediction of the free energy of binding of a new inhibitor, Journal of the American Chemical Society 111, 5649-5658. 
• Dang, L. X., Merz, K. M., and Kollman, P. A. (1989) Free energy calculations of protein stability - Thr-157- Val-157 mutation of T4 lysozyme, Journal of the American Chemical Society 111, 8505-8508.