- Supporting Information for Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Study
- PAPER www.rsc.org/dalton | Dalton Transactions Can an ancillary ligand lead to a thermodynamically stable end-on 1 : 1
- Characterization of a 1:1 Cu-O2 Adduct Supported by an Anilido Imine Anne M. Reynolds, Benjamin F. Gherman, Christopher J. Cramer,* and William B. Tolman*
- PAPER www.rsc.org/dalton | Dalton Transactions Electronic tuning of b-diketiminate ligands with fluorinated substituents
- Theoretical Chemistry Theory, Computation, and
- (page number not for citation purposes) Prediction of reduction potentials from calculated
- PdnCO (n ) 1,2): Accurate Ab Initio Bond Energies, Geometries, and Dipole Moments and the Applicability of Density Functional Theory for Fuel Cell Modeling
- Supporting Information PdnCO (n = 1,2): Accurate Ab Initio Bond Energies, Geometries, and Dipole
- Characterization of the Structure and Reactivity of MonocopperOxygen Complexes Supported by
- ORIGINAL PAPER Benjamin F. Gherman David E. Heppner
- ORIGINAL ARTICLE Christopher R. Kinsinger Benjamin F. Gherman
- Modeling the Peroxide/Superoxide Continuum in 1:1 Side-on Adducts of Benjamin F. Gherman and Christopher J. Cramer*
- The catalytic pathways of soluble methane monooxygenase (sMMO) and cytochrome P450CAM, iron-containing enzymes,
- Photodissociation of acetaldehyde: The CH4CO channel Benjamin F. Gherman, Richard A. Friesner, Teh-Hwa Wong, Zhiyuan Min,
- Coulomb screening and exciton binding energies in conjugated polymers Eric Moore, Benjamin Gherman, and David Yaron
- Comparison of the INDO band structures of polyacetylene, polythiophene, polyfuran, and polypyrrole
- Dioxygen Activation at a Single Copper Site: Structure, Bonding, and Mechanism of Formation of 1:1 Cu-O2 Adducts
- Effects of Thioether Substituents on the O2 Reactivity of -Diketiminate-Cu(I) Complexes: Probing the Role of the
- Benzylic Cations with Triplet Ground States: Computational Studies of Aryl Carbenium Ions, Silylenium Ions, Nitrenium
- Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Study of the Deacylation Reaction in a Penicillin Binding
- Dynamics of Alkane Hydroxylation at the Non-Heme Diiron Center in Methane Monooxygenase
- Available online at www.sciencedirect.com Coordination Chemistry Reviews 253 (2009) 723753
- Substrate Hydroxylation in Methane Monooxygenase: Quantitative Modeling via Mixed Quantum Mechanics/
- Activation of the C-H Bond of Methane by Intermediate Q of Methane Monooxygenase: A
- 10.1021/ol201317w r 2011 American Chemical Society Published on Web 06/13/2011
