Maseras F - Search Results

1

GARLEEK: Adding an extra flavor to ONIOM.

Pedregal JR, Funes-Ardoiz I, Sciortino G, Sánchez-Aparicio JE, Ujaque G, Lledós A, Maréchal JD, Maseras F. Pedregal JR, et al. Among authors: maseras f. J Comput Chem. 2019 Jan 15;40(2):381-386. doi: 10.1002/jcc.25612. Epub 2018 Nov 21. J Comput Chem. 2019. PMID: 30462350

2

A quantum mechanics/molecular mechanics study of the highly enantioselective addition of diethylzinc to benzaldehyde promoted by (R)-2-piperidino-1,1,2-triphenylethanol.

Vázquez J, Pericàs MA, Maseras F, Lledós A. Vázquez J, et al. Among authors: maseras f. J Org Chem. 2000 Nov 3;65(22):7303-9. doi: 10.1021/jo000928+. J Org Chem. 2000. PMID: 11076587

3

Oxidative Addition of Group 14 Element Hydrido Compounds to OsH(2)(eta(2)-CH(2)=CHEt)(CO)(P(i)Pr(3))(2): Synthesis and Characterization of the First Trihydrido-Silyl, Trihydrido-Germyl, and Trihydrido-Stannyl Derivatives of Osmium(IV).

Buil ML, Espinet P, Esteruelas MA, Lahoz FJ, Lledós A, Martínez-Ilarduya JM, Maseras F, Modrego J, Oñate E, Oro LA, Sola E, Valero C. Buil ML, et al. Among authors: maseras f. Inorg Chem. 1996 Feb 28;35(5):1250-1256. doi: 10.1021/ic9509591. Inorg Chem. 1996. PMID: 11666315

4

Theoretical Evaluation of Steric Effects in [ReH(5)(PR(3))(2)(SiR(3))(2)] Complexes with the IMOMM Method.

Barea G, Maseras F, Jean Y, Lledós A. Barea G, et al. Among authors: maseras f. Inorg Chem. 1996 Oct 23;35(22):6401-6405. doi: 10.1021/ic960440k. Inorg Chem. 1996. PMID: 11666786

5

Thermally Activated Site Exchange and Quantum Exchange Coupling Processes in Unsymmetrical Trihydride Osmium Compounds.

Castillo A, Barea G, Esteruelas MA, Lahoz FJ, LLedós A, Maseras F, Modrego J, Oñate E, Oro LA, Ruiz N, Sola E. Castillo A, et al. Among authors: maseras f. Inorg Chem. 1999 Apr 19;38(8):1814-1824. doi: 10.1021/ic9804061. Inorg Chem. 1999. PMID: 11670952

6

Silyl, hydrido-silylene, or other bonding modes: some unusual structures of [(dhpe)Pt(SiHR2)]+ (dhpe = H2P-CH2-CH2-PH2; R = H, Me, SiH3, Cl, OMe, NMe2) and [(dhpe)Pt(SiR3)](+) (R = Me, Cl) from DFT calculations.

Besora M, Maseras F, Lledós A, Eisenstein O. Besora M, et al. Among authors: maseras f. Inorg Chem. 2002 Dec 30;41(26):7105-12. doi: 10.1021/ic025911j. Inorg Chem. 2002. PMID: 12495352

7

Density functional study on the mechanism of the vanadium-catalyzed oxidation of sulfides by hydrogen peroxide.

Balcells D, Maseras F, Lledós A. Balcells D, et al. Among authors: maseras f. J Org Chem. 2003 May 30;68(11):4265-74. doi: 10.1021/jo034052t. J Org Chem. 2003. PMID: 12762725

8

Some critical issues in the application of quantum mechanics/molecular mechanics methods to the study of transition metal complexes.

Balcells D, Drudis-Solé G, Besora M, Dölker N, Ujaque G, Maseras F, Lledós A. Balcells D, et al. Among authors: maseras f. Faraday Discuss. 2003;124:429-41; discussion 443-55. doi: 10.1039/b211473a. Faraday Discuss. 2003. PMID: 14527230

9

A QM/MM study of the asymmetric dihydroxylation of terminal aliphatic n-alkenes with OsO4.(DHQD)2PYDZ: enantioselectivity as a function of chain length.

Drudis-Solé G, Ujaque G, Maseras F, Lledós A. Drudis-Solé G, et al. Among authors: maseras f. Chemistry. 2005 Jan 21;11(3):1017-29. doi: 10.1002/chem.200400201. Chemistry. 2005. PMID: 15614871

10

Computational rationalization of the dependence of the enantioselectivity on the nature of the catalyst in the vanadium-catalyzed oxidation of sulfides by hydrogen peroxide.

Balcells D, Maseras F, Ujaque G. Balcells D, et al. Among authors: maseras f. J Am Chem Soc. 2005 Mar 16;127(10):3624-34. doi: 10.1021/ja0435384. J Am Chem Soc. 2005. PMID: 15755184

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