| 1 |
A Computational Study of Calcium(II) and Copper(II) Ion Binding to the Hyaluronate Molecule
Pirc ET, Zidar J, Bukovec P
International Journal of Molecular Sciences, 13(9), 12036, 2012 |
| 2 |
Effects of Bronsted-acid site proximity on the oligomerization of propene in H-MFI
Mlinar AN, Zimmerman PM, Celik FE, Head-Gordon M, Bell AT
Journal of Catalysis, 288, 65, 2012 |
| 3 |
Hybrid QM/MM simulation of the hydration phenomena of dipalmitoylphosphatidylcholine headgroup
Yin J, Zhao YP
Journal of Colloid and Interface Science, 329(2), 410, 2009 |
| 4 |
The role of local structure on formic acid decomposition in supercritical water: A hybrid quantum mechanics/Monte Carlo study
Honma T, Inomata H
Fluid Phase Equilibria, 257(2), 238, 2007 |
| 5 |
Solvent effects on the barrier to C-N bond rotation in N,N-dimethylaminoacrylonitrile
Rablen PR, Miller DA, Bullock VR, Hutchinson PH, Gorman JA
Journal of the American Chemical Society, 121(1), 218, 1999 |
| 6 |
A quantum mechanical and molecular mechanical method based on CM1A charges : Applications to solvent effects on organic equilibria and reactions
Kaminski GA, Jorgensen WL
Journal of Physical Chemistry B, 102(10), 1787, 1998 |
| 7 |
Monte-Carlo Investigations of Solvent Effects on the Chorismate to Prephenate Rearrangement
Carlson HA, Jorgensen WL
Journal of the American Chemical Society, 118(35), 8475, 1996 |
