Gagliardi L - Search Results

1

Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires.

Platero-Prats AE, League AB, Bernales V, Ye J, Gallington LC, Vjunov A, Schweitzer NM, Li Z, Zheng J, Mehdi BL, Stevens AJ, Dohnalkova A, Balasubramanian M, Farha OK, Hupp JT, Browning ND, Fulton JL, Camaioni DM, Lercher JA, Truhlar DG, Gagliardi L, Cramer CJ, Chapman KW. Platero-Prats AE, et al. Among authors: gagliardi l. J Am Chem Soc. 2017 Aug 2;139(30):10410-10418. doi: 10.1021/jacs.7b04997. Epub 2017 Jul 24. J Am Chem Soc. 2017. PMID: 28696712

2

How useful are vibrational frequencies of isotopomeric O2 fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase model.

Kinsinger CR, Gherman BF, Gagliardi L, Cramer CJ. Kinsinger CR, et al. Among authors: gagliardi l. J Biol Inorg Chem. 2005 Nov;10(7):778-89. doi: 10.1007/s00775-005-0026-0. Epub 2005 Nov 8. J Biol Inorg Chem. 2005. PMID: 16187071

3

Theoretical models on the Cu2O2 torture track: mechanistic implications for oxytyrosinase and small-molecule analogues.

Cramer CJ, Włoch M, Piecuch P, Puzzarini C, Gagliardi L. Cramer CJ, et al. Among authors: gagliardi l. J Phys Chem A. 2006 Feb 9;110(5):1991-2004. doi: 10.1021/jp056791e. J Phys Chem A. 2006. PMID: 16451035

4

Theoretical characterization of end-on and side-on peroxide coordination in ligated Cu2O2 models.

Cramer CJ, Kinal A, Włoch M, Piecuch P, Gagliardi L. Cramer CJ, et al. Among authors: gagliardi l. J Phys Chem A. 2006 Oct 12;110(40):11557-68. doi: 10.1021/jp064232h. J Phys Chem A. 2006. PMID: 17020270

5

Quantum chemical characterization of the bonding of N-heterocyclic carbenes to Cp2MI compounds [M = Ce(III), U(III)].

Gagliardi L, Cramer CJ. Gagliardi L, et al. Inorg Chem. 2006 Nov 13;45(23):9442-7. doi: 10.1021/ic061306v. Inorg Chem. 2006. PMID: 17083245

6

Self-sorting chiral subcomponent rearrangement during crystallization.

Hutin M, Cramer CJ, Gagliardi L, Shahi AR, Bernardinelli G, Cerny R, Nitschke JR. Hutin M, et al. Among authors: gagliardi l. J Am Chem Soc. 2007 Jul 18;129(28):8774-80. doi: 10.1021/ja070320j. Epub 2007 Jun 26. J Am Chem Soc. 2007. PMID: 17592841

7

Stereoelectronic effects on molecular geometries and state-energy splittings of ligated monocopper dioxygen complexes.

Cramer CJ, Gour JR, Kinal A, Włoch M, Piecuch P, Shahi AR, Gagliardi L. Cramer CJ, et al. Among authors: gagliardi l. J Phys Chem A. 2008 Apr 24;112(16):3754-67. doi: 10.1021/jp800627e. Epub 2008 Mar 15. J Phys Chem A. 2008. PMID: 18341313

8

The restricted active space followed by second-order perturbation theory method: theory and application to the study of CuO2 and Cu2O2 systems.

Malmqvist PA, Pierloot K, Shahi AR, Cramer CJ, Gagliardi L. Malmqvist PA, et al. Among authors: gagliardi l. J Chem Phys. 2008 May 28;128(20):204109. doi: 10.1063/1.2920188. J Chem Phys. 2008. PMID: 18513012

9

Generating Cu(II)-oxyl/Cu(III)-oxo species from Cu(I)-alpha-ketocarboxylate complexes and O2: in silico studies on ligand effects and C-H-activation reactivity.

Huber SM, Ertem MZ, Aquilante F, Gagliardi L, Tolman WB, Cramer CJ. Huber SM, et al. Among authors: gagliardi l. Chemistry. 2009;15(19):4886-95. doi: 10.1002/chem.200802338. Chemistry. 2009. PMID: 19322769 Free PMC article.

10

The Ru-Hbpp water oxidation catalyst.

Bozoglian F, Romain S, Ertem MZ, Todorova TK, Sens C, Mola J, Rodríguez M, Romero I, Benet-Buchholz J, Fontrodona X, Cramer CJ, Gagliardi L, Llobet A. Bozoglian F, et al. Among authors: gagliardi l. J Am Chem Soc. 2009 Oct 28;131(42):15176-87. doi: 10.1021/ja9036127. J Am Chem Soc. 2009. PMID: 19791789

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