Morokuma K - Search Results

1

The role of the central atom in structure and reactivity of polyoxometalates with adjacent d-electron metal sites. computational and experimental studies of gamma-[(Xn+O4)RuIII2(OH)2(MFM)10O32](8-n)-) for MFM = Mo and W, and X = AlIII, SiIV, PV, and SVI.

Quiñonero D, Wang Y, Morokuma K, Khavrutskii LA, Botar B, Geletii YV, Hill CL, Musaev DG. Quiñonero D, et al. Among authors: morokuma k. J Phys Chem B. 2006 Jan 12;110(1):170-3. doi: 10.1021/jp054728j. J Phys Chem B. 2006. PMID: 16471516

2

Computational modeling of di-transition-metal-substituted gamma-keggin polyoxometalate anions. Structural refinement of the protonated divacant lacunary silicodecatungstate.

Musaev DG, Morokuma K, Geletii YV, Hill CL. Musaev DG, et al. Among authors: morokuma k. Inorg Chem. 2004 Nov 29;43(24):7702-8. doi: 10.1021/ic0490674. Inorg Chem. 2004. PMID: 15554635

3

Density functional study of the roles of chemical composition of di-transition-metal-substituted gamma-Keggin polyoxometalate anions.

Wang Y, Zheng G, Morokuma K, Geletii YV, Hill CL, Musaev DG. Wang Y, et al. Among authors: morokuma k. J Phys Chem B. 2006 Mar 23;110(11):5230-7. doi: 10.1021/jp0571978. J Phys Chem B. 2006. PMID: 16539452

4

Computational studies of reaction mechanisms of methane monooxygenase and ribonucleotide reductase.

Torrent M, Musaev DG, Basch H, Morokuma K. Torrent M, et al. Among authors: morokuma k. J Comput Chem. 2002 Jan 15;23(1):59-76. doi: 10.1002/jcc.1157. J Comput Chem. 2002. PMID: 11913390

5

Structure, stability, and electronic and NMR properties of various oxo- and nitrido-derivatives of [L(Salen)Mn(III)]+, where L = none and imidazole. A density functional study.

Khavrutskii IV, Musaev DG, Morokuma K. Khavrutskii IV, et al. Among authors: morokuma k. Inorg Chem. 2003 Apr 21;42(8):2606-21. doi: 10.1021/ic026094q. Inorg Chem. 2003. PMID: 12691568

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

Cooperative pull and push effects on the O-O bond cleavage in acylperoxo complexes of [(Salen)MnIIIL]: ensuring formation of manganese(V) oxo species.

Khavrutskii IV, Musaev DG, Morokuma K. Khavrutskii IV, et al. Among authors: morokuma k. Inorg Chem. 2005 Jan 24;44(2):306-15. doi: 10.1021/ic0490122. Inorg Chem. 2005. PMID: 15651877

The protonation assists the O-O bond heterolysis, thus primarily forming highly reactive Mn(V)(O) species, and consequently suppresses formation of the less reactive Mn(IV)(O) species through homolytic channel described earlier in 1 [Khavrutskii, I. V.; Rahim, R. R.; Musaev, D. G …

The protonation assists the O-O bond heterolysis, thus primarily forming highly reactive Mn(V)(O) species, and consequently suppresses forma …

8

A comparative study of various computational approaches in calculating the structure of pyridoxal 5'-phosphate (PLP)-dependent beta-lyase protein. The importance of protein environment.

Prabhakar R, Morokuma K, Musaev DG. Prabhakar R, et al. Among authors: morokuma k. J Comput Chem. 2005 Apr 15;26(5):443-6. doi: 10.1002/jcc.20179. J Comput Chem. 2005. PMID: 15688436

9

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

10

Asymmetric terminal ligation on substituted sites in a disorder-free Keggin anion, [beta-SiFe2W10O36(OH)2(H2O)Cl]5-.

Botar B, Geletii YV, Kögerler P, Musaev DG, Morokuma K, Weinstock IA, Hill CL. Botar B, et al. Among authors: morokuma k. Dalton Trans. 2005 Jun 7;(11):2017-21. doi: 10.1039/b503665h. Epub 2005 May 9. Dalton Trans. 2005. PMID: 15909053

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