- Publication
- Sep 8, 2015
Activation of the C-H bond of Methane by Intermediate Q of Methane Monoozygenase: A Theoretical Study
Gherman, et al. J. Am. Chem. Soc., 2001, 123, 3836-3837- Publication
- Sep 8, 2015
Large Scale Ab Initio Quantum Chemical Calculations on Biological Systems
Friesner, et al. Accounts of Chemical Research, 2001, 34, 351-358- Publication
- Sep 8, 2015
Peroxide-dependent formation of a covalent link between Trp51 and the heme in cytochrome c peroxidase
Pipirou Z., et al. Biochemistry, 2009, 48, 3593-3599- Publication
- Sep 8, 2015
Conformationally Restricted Homotryptamines. Part 7: 3-cis-(3-Aminocyclopentyl)indoles As Potent Selective Serotonin Reuptake Inhibitors
King, et al. J. Med. Chem., 2010, 53, 7564-7572- Publication
- Sep 8, 2015
Remarkable Stereospecific Conjugate Additions to the Hsp90 Inhibitor Celastrol
Klai’, et al. J. Am. Chem. Soc., 2011, 133, 19634-19637- Publication
- Sep 8, 2015
On the Rational Design of Zeolite Clusters
Migues, et al. ACS Catal., 2015, 5, 2859-2865- Publication
- Sep 8, 2015
Pseudospectral Time-Dependent Density Functional Theory
Ko, et al. J. Chem. Phys., 2008, 128, 104103-104111- Publication
- Sep 8, 2015
Single-Site Vanadyl Activation, Functionalization, and Reoxidation Reaction Mechanism for Propane Oxidative Dehydrogenation on the Cubic V4O10 Cluster
Cheng, et al. J. Phys. Chem. C, 2007, 111, 5115-5127- Publication
- Sep 8, 2015
2,6-Disubstituted N-Arylsulfonyl Piperidines as Gamma-Secretase Inhibitors
Pissarnitski, et al. Bioorganic & Medicinal Chemistry Letters, 2007, 17, 57-62- Publication
- Sep 8, 2015
Quantum chemistry applied to the mechanisms of transition metal containing enzymes — cytochrome c oxidase, a particularly challenging case
Blomberg, et al. J. Comput. Chem., 2006, 27, 1373-1384- Publication
- Sep 8, 2015
Synthesis and conformational analysis of novel trimeric maleimide cross-linking reagents
Szczepanska, et al. J. Org. Chem., 2007, 72, 6776-6785- Publication
- Sep 8, 2015
Redox-Modulated Recognition of Tetrazines Using Thioureas
Jordan, et al. Org. Lett., 2007, 9, 2835-2838
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