| 1 |
Towards more realistic computational modeling of homogenous catalysis by density functional theory: combined QM/MM and ab initio molecular dynamics
Woo TK, Margl PM, Deng L, Cavallo L, Ziegler T
Catalysis Today, 50(3-4), 479, 1999 |
| 2 |
Investigation of Cu2+ hydration and the Jahn-Teller effect in solution by QM/MM Monte Carlo simulations
Marini GW, Liedl KR, Rode BM
Journal of Physical Chemistry A, 103(51), 11387, 1999 |
| 3 |
A QM/MM direct dynamics trajectory investigation of trimethylene decomposition in an argon bath
Bolton K, Hase WL, Doubleday C
Journal of Physical Chemistry B, 103(18), 3691, 1999 |
| 4 |
Born-Oppenheimer ab initio QM/MM dynamics simulations of Na+ and K+ in water: From structure making to structure breaking effects
Tongraar A, Liedl KR, Rode BM
Journal of Physical Chemistry A, 102(50), 10340, 1998 |
| 5 |
Combined ab initio and free energy calculations to study reactions in enzymes and solution : Amide hydrolysis in trypsin and aqueous solution
Stanton RV, Perakyla M, Bakowies D, Kollman PA
Journal of the American Chemical Society, 120(14), 3448, 1998 |
| 6 |
Walden-inversion-enforced transition-state stabilization in a protein tyrosine phosphatase
Alhambra C, Wu L, Zhang ZY, Gao JL
Journal of the American Chemical Society, 120(16), 3858, 1998 |
| 7 |
Solvent Effect on the Electronic-Structure of Molecules Studied by the Langevin Dipoles Monte-Carlo Approach
Lipinski J, Bartkowiak W
Journal of Physical Chemistry A, 101(11), 2159, 1997 |
| 8 |
Hybrid Ab-Initio Qm/mm Simulation of N-Methylacetamide in Aqueous-Solution
Gao JL, Freindorf M
Journal of Physical Chemistry A, 101(17), 3182, 1997 |
| 9 |
An Examination of a Hartree-Fock Molecular Mechanical Coupled Potential
Stanton RV, Little LR, Merz KM
Journal of Physical Chemistry, 99(48), 17344, 1995 |
| 10 |
Ab-Initio Calculations of Free-Energy Barriers for Chemical-Reactions in Solution
Muller RP, Warshel A
Journal of Physical Chemistry, 99(49), 17516, 1995 |
