Ogliaro F - Search Results

1

A simple approach for improving the hybrid MMVB force field: application to the photoisomerization of s-cis butadiene.

Garavelli M, Ruggeri F, Ogliaro F, Bearpark MJ, Bernardi F, Olivucci M, Robb MA. Garavelli M, et al. Among authors: ogliaro f. J Comput Chem. 2003 Aug;24(11):1357-63. doi: 10.1002/jcc.10278. J Comput Chem. 2003. PMID: 12827677

2

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. Tomasello G, et al. Among authors: ogliaro f. J Phys Chem A. 2008 Oct 16;112(41):10096-107. doi: 10.1021/jp802613m. Epub 2008 Sep 12. J Phys Chem A. 2008. PMID: 18785724

3

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. Montagnese T, et al. Among authors: ogliaro f. J Phys Chem A. 2008 Dec 18;112(50):13239-43. doi: 10.1021/jp803751b. J Phys Chem A. 2008. PMID: 18950146

4

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. Boggio-Pasqua M, et al. Among authors: ogliaro f. J Am Chem Soc. 2006 Aug 16;128(32):10533-40. doi: 10.1021/ja062901z. J Am Chem Soc. 2006. PMID: 16895421

5

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. Sharma PK, et al. Among authors: ogliaro f. J Am Chem Soc. 2003 Feb 26;125(8):2291-300. doi: 10.1021/ja0282487. J Am Chem Soc. 2003. PMID: 12590559

6

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. Ogliaro F, et al. J Am Chem Soc. 2002 Mar 20;124(11):2806-17. doi: 10.1021/ja0171963. J Am Chem Soc. 2002. PMID: 11890833

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. de Visser SP, et al. Among authors: ogliaro f. J Am Chem Soc. 2002 Oct 2;124(39):11809-26. doi: 10.1021/ja026872d. J Am Chem Soc. 2002. PMID: 12296749

8

Multi-state epoxidation of ethene by cytochrome P450: a quantum chemical study.

de Visser SP, Ogliaro F, Harris N, Shaik S. de Visser SP, et al. Among authors: ogliaro f. J Am Chem Soc. 2001 Apr 4;123(13):3037-47. doi: 10.1021/ja003544+. J Am Chem Soc. 2001. PMID: 11457014

9

The elusive oxidant species of cytochrome P450 enzymes: characterization by combined quantum mechanical/molecular mechanical (QM/MM) calculations.

Schöneboom JC, Lin H, Reuter N, Thiel W, Cohen S, Ogliaro F, Shaik S. Schöneboom JC, et al. Among authors: ogliaro f. J Am Chem Soc. 2002 Jul 10;124(27):8142-51. doi: 10.1021/ja026279w. J Am Chem Soc. 2002. PMID: 12095360

10

The 'push' effect of the thiolate ligand in cytochrome P450: a theoretical gauging.

Ogliaro F, de Visser SP, Shaik S. Ogliaro F, et al. J Inorg Biochem. 2002 Sep 20;91(4):554-67. doi: 10.1016/s0162-0134(02)00437-3. J Inorg Biochem. 2002. PMID: 12237222

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