Morokuma K - Search Results

1

Metal-peroxo versus metal-oxo oxidants in non-heme iron-catalyzed olefin oxidations: computational and experimental studies on the effect of water.

Quiñonero D, Morokuma K, Musaev DG, Mas-Ballesté R, Que L Jr. Quiñonero D, et al. Among authors: morokuma k. J Am Chem Soc. 2005 May 11;127(18):6548-9. doi: 10.1021/ja051062y. J Am Chem Soc. 2005. PMID: 15869272

2

Theoretical study of the mechanism of alkane hydroxylation and ethylene epoxidation reactions catalyzed by diiron bis-oxo complexes. The effect of substrate molecules.

Musaev DG, Basch H, Morokuma K. Musaev DG, et al. Among authors: morokuma k. J Am Chem Soc. 2002 Apr 17;124(15):4135-48. doi: 10.1021/ja0176393. J Am Chem Soc. 2002. PMID: 11942853

3

Computational studies of tungsten-catalyzed endo-selective cycloisomerization of 4-pentyn-1-ol.

Sheng Y, Musaev DG, Reddy KS, McDonald FE, Morokuma K. Sheng Y, et al. Among authors: morokuma k. J Am Chem Soc. 2002 Apr 17;124(15):4149-57. doi: 10.1021/ja017668d. J Am Chem Soc. 2002. PMID: 11942854

4

Internal degrees of freedom, structural motifs, and conformational energetics of the 5'-deoxyadenosyl radical: implications for function in adenosylcobalamin-dependent enzymes. A computational study.

Khoroshun DV, Warncke K, Ke SC, Musaev DG, Morokuma K. Khoroshun DV, et al. Among authors: morokuma k. J Am Chem Soc. 2003 Jan 15;125(2):570-9. doi: 10.1021/ja028393k. J Am Chem Soc. 2003. PMID: 12517173

5

Insights into the structure and reactivity of acylperoxo complexes in the Kochi-Jacobsen-Katsuki catalytic system. A density functional study.

Khavrutskii IV, Musaev DG, Morokuma K. Khavrutskii IV, et al. Among authors: morokuma k. J Am Chem Soc. 2003 Nov 12;125(45):13879-89. doi: 10.1021/ja0343656. J Am Chem Soc. 2003. PMID: 14599228

6

Theoretical studies of the complex [(BPMEN)Fe(II)(NCCH3)2](2+), precursor of non-heme iron catalysts for olefin epoxidation and cis-dihydroxylation.

Quiñonero D, Musaev DG, Morokuma K. Quiñonero D, et al. Among authors: morokuma k. Inorg Chem. 2003 Dec 15;42(25):8449-55. doi: 10.1021/ic0348392. Inorg Chem. 2003. PMID: 14658899

7

The true nature of the Di-iron(III) gamma-Keggin structure in water: catalytic aerobic oxidation and chemistry of an unsymmetrical trimer.

Botar B, Geletii YV, Kögerler P, Musaev DG, Morokuma K, Weinstock IA, Hill CL. Botar B, et al. Among authors: morokuma k. J Am Chem Soc. 2006 Aug 30;128(34):11268-77. doi: 10.1021/ja063157l. J Am Chem Soc. 2006. PMID: 16925446

8

Does dinitrogen hydrogenation follow different mechanisms for [(eta5-C5Me4H)2Zr]2(mu2,eta2,eta2-N2) and {[PhP(CH2SiMe2NSiMe2CH2)PPh]Zr}2(mu2,eta2,eta2-N2) complexes? A computational study.

Bobadova-Parvanova P, Wang Q, Quinonero-Santiago D, Morokuma K, Musaev DG. Bobadova-Parvanova P, et al. Among authors: morokuma k. J Am Chem Soc. 2006 Sep 6;128(35):11391-403. doi: 10.1021/ja057937q. J Am Chem Soc. 2006. PMID: 16939262

9

Dioxygen and water activation processes on multi-Ru-substituted polyoxometalates: comparison with the "blue-dimer" water oxidation catalyst.

Kuznetsov AE, Geletii YV, Hill CL, Morokuma K, Musaev DG. Kuznetsov AE, et al. Among authors: morokuma k. J Am Chem Soc. 2009 May 20;131(19):6844-54. doi: 10.1021/ja900017g. J Am Chem Soc. 2009. PMID: 19388697

10

Effects of the protein environment on the structure and energetics of active sites of metalloenzymes. ONIOM study of methane monooxygenase and ribonucleotide reductase.

Torrent M, Vreven T, Musaev DG, Morokuma K, Farkas O, Schlegel HB. Torrent M, et al. Among authors: morokuma k. J Am Chem Soc. 2002 Jan 16;124(2):192-3. doi: 10.1021/ja016589z. J Am Chem Soc. 2002. PMID: 11782169

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