검색결과 : 21건
| No. | Article |
|---|---|
| 1 |
Ammonia production at the FeMo cofactor of nitrogenase: Results from density functional theory Kastner J, Blochl PE Journal of the American Chemical Society, 129(10), 2998, 2007 |
| 2 |
Model for acetylene reduction by nitrogenase derived from density functional theory Kastner J, Blochl PE Inorganic Chemistry, 44(13), 4568, 2005 |
| 3 |
Interaction of NaCl with solid water Borodin A, Hofft O, Kahnert U, Kempter V, Poddey A, Blochl PE Journal of Chemical Physics, 121(19), 9671, 2004 |
| 4 |
Ab initio molecular dynamics with a continuum solvation model Senn HM, Margl PM, Schmid R, Ziegler T, Blochl PE Journal of Chemical Physics, 118(3), 1089, 2003 |
| 5 |
Nitrogen binding to the FeMo-cofactor of nitrogenase Schimpl J, Petrilli HM, Blochl PE Journal of the American Chemical Society, 125(51), 15772, 2003 |
| 6 |
Sampling phase space by a combined QM/MM ab initio Car-Parrinello molecular dynamics method with different (multiple) time steps in the quantum mechanical (QM) and molecular mechanical (MM) domains Woo TK, Margl P, Blochl PE, Ziegler T Journal of Physical Chemistry A, 106(7), 1173, 2002 |
| 7 |
Solvation effects on the S(N)2 reaction between CH3Cl and Cl-in water Ensing B, Meijer EJ, Blochl PE, Baerends EJ Journal of Physical Chemistry A, 105(13), 3300, 2001 |
| 8 |
Monomer capture in Brookhart's Ni(II) diimine olefin polymerization catalyst: Static and dynamic quantum mechanics/molecular mechanics study Woo TK, Blochl PE, Ziegler T Journal of Physical Chemistry A, 104(1), 121, 2000 |
| 9 |
Toward an alkene hydroamination catalyst: Static and dynamic ab initio DFT studies Senn HM, Blochl PE, Togni A Journal of the American Chemical Society, 122(17), 4098, 2000 |
| 10 |
First-principles molecular dynamics study of small molecules in zeolites Schwarz K, Nusterer E, Blochl PE Catalysis Today, 50(3-4), 501, 1999 |