| 1 |
Modeling the Photophysics and Photochromic Potential of 1,2-Dihydronaphthalene (DHN): A Combined CASPT2//CASSCF-Topological and MMVB-Dynamical Investigation
Tomasello G, Ogliaro F, Bearpark MJ, Robb MA, Garavelli M
Journal of Physical Chemistry A, 112(41), 10096, 2008 |
| 2 |
Inertial Effects on the Intramolecular Vibrational Energy Redistribution and Nonadiabatic Photoisomerization of a 2,3-Substituted 1,3-Butadiene: A Quasi-Classical CASSCF Dynamics Study
Montagnese T, Ogliaro F, Wilsey S, Bearpark MJ
Journal of Physical Chemistry A, 112(50), 13239, 2008 |
| 3 |
Photochemical reactivity of 2-vinylbiphenyl and 2-vinyl-1,3-terphenyl: The balance between nonadiabatic and adiabatic photocyclization
Boggio-Pasqua M, Bearpark MJ, Ogliaro F, Robb MA
Journal of the American Chemical Society, 128(32), 10533, 2006 |
| 4 |
Is the ruthenium analogue of compound I of cytochrome P450 an efficient oxidant? A theoretical investigation of the methane hydroxylation reaction
Sharma PK, de Visser SP, Ogliaro F, Shaik S
Journal of the American Chemical Society, 125(8), 2291, 2003 |
| 5 |
Searching for the second oxidant in the catalytic cycle of cytochrome P450: A theoretical investigation of the iron(III)-hydroperoxo species and its epoxidation pathways
Ogliaro F, de Visser SP, Cohen S, Sharma PK, Shaik S
Journal of the American Chemical Society, 124(11), 2806, 2002 |
| 6 |
The elusive oxidant species of cytochrome P450 enzymes: Characterization by combined quantum mechanical/molecular mechanical (QM/MM) calculations
Schoneboom JC, Lin H, Reuter N, Thiel W, Cohen S, Ogliaro F, Shaik S
Journal of the American Chemical Society, 124(27), 8142, 2002 |
| 7 |
What factors affect the regioselectivity of oxidation by cytochrome P450? A DFT study of allylic hydroxylation and double bond epoxidation in a model reaction
de Visser SP, Ogliaro F, Sharma PK, Shaik S
Journal of the American Chemical Society, 124(39), 11809, 2002 |
| 8 |
Multi-state epoxidation of ethene by cytochrome P450: A quantum chemical study
de Visser SP, Ogliaro F, Harris N, Shaik S
Journal of the American Chemical Society, 123(13), 3037, 2001 |
| 9 |
Spin-coupled model of the bonding in first-row transition metal methylene monocations
Ogliaro F, Loades SD, Cooper DL, Karadakov PB
Journal of Physical Chemistry A, 104(30), 7091, 2000 |
| 10 |
Medium polarization and hydrogen bonding effects on compound I of Cytochrome p450: What kind of a radical is it really?
Ogliaro F, Cohen S, de Visser SP, Shaik S
Journal of the American Chemical Society, 122(51), 12892, 2000 |
