Lluch JM - Search Results

1

Electronic and quantum dynamical insight into the ultrafast proton transfer of 1-hydroxy-2-acetonaphthone.

Ortiz-Sánchez JM, Gelabert R, Moreno M, Lluch JM. Ortiz-Sánchez JM, et al. Among authors: lluch jm. J Chem Phys. 2007 Aug 28;127(8):084318. doi: 10.1063/1.2756530. J Chem Phys. 2007. PMID: 17764259

2

Testing electronic structure methods for describing intermolecular H...H interactions in supramolecular chemistry.

Casadesús R, Moreno M, González-Lafont A, Lluch JM, Repasky MP. Casadesús R, et al. Among authors: lluch jm. J Comput Chem. 2004 Jan 15;25(1):99-105. doi: 10.1002/jcc.10371. J Comput Chem. 2004. PMID: 14634997

3

Synthesis and properties of compressed dihydride complexes of iridium: theoretical and spectroscopic investigations.

Gelabert R, Moreno M, Lluch JM, Lledós A, Pons V, Heinekey DM. Gelabert R, et al. Among authors: lluch jm. J Am Chem Soc. 2004 Jul 21;126(28):8813-22. doi: 10.1021/ja048775l. J Am Chem Soc. 2004. PMID: 15250735

4

Fast hydrogen elimination from the [Ru(PH3)3(CO)(H)2] and [Ru(PH3)4(H)2] complexes in the first singlet excited states: a diabatic quantum dynamics study.

Vendrell O, Moreno M, Lluch JM. Vendrell O, et al. Among authors: lluch jm. J Chem Phys. 2004 Oct 1;121(13):6258-67. doi: 10.1063/1.1783171. J Chem Phys. 2004. PMID: 15446919

5

Variational transition state theory as a tool to determine kinetic selectivity in reactions involving a valley-ridge inflection point.

Ganzález-Lafont A, Moreno M, Lluch JM. Ganzález-Lafont A, et al. Among authors: lluch jm. J Am Chem Soc. 2004 Oct 13;126(40):13089-94. doi: 10.1021/ja039561r. J Am Chem Soc. 2004. PMID: 15469307

6

Quantum dynamics study of the excited-state double-proton transfer in 2,2'-bipyridyl-3,3'-diol.

Gelabert R, Moreno M, Lluch JM. Gelabert R, et al. Among authors: lluch jm. Chemphyschem. 2004 Sep 20;5(9):1372-8. doi: 10.1002/cphc.200400078. Chemphyschem. 2004. PMID: 15499853

7

Determination of the temperature dependence of the H-D spin-spin coupling constant and the isotope effect on the proton chemical shift for the compressed dihydride complex [CpIr(P-P)H2]2+.

Gelabert R, Moreno M, Lluch JM, Lledós A, Heinekey DM. Gelabert R, et al. Among authors: lluch jm. J Am Chem Soc. 2005 Apr 20;127(15):5632-40. doi: 10.1021/ja043011r. J Am Chem Soc. 2005. PMID: 15826203

8

Pressure dependence in the methyl vinyl ketone + OH and methacrolein + OH oxidation reactions: an electronic structure study.

Ochando-Pardo M, Nebot-Gil I, González-Lafont A, Lluch JM. Ochando-Pardo M, et al. Among authors: lluch jm. Chemphyschem. 2005 Aug 12;6(8):1567-73. doi: 10.1002/cphc.200500115. Chemphyschem. 2005. PMID: 16025561

9

Elongated dihydrogen versus compressed dihydride complexes: the temperature dependence of the H-D spin-spin coupling constant as a criterion to distinguish between them.

Gelabert R, Moreno M, Lluch JM. Gelabert R, et al. Among authors: lluch jm. Chemistry. 2005 Oct 21;11(21):6315-25. doi: 10.1002/chem.200500287. Chemistry. 2005. PMID: 16075450

10

Charge-transfer pipi* excited state in the 7-azaindole dimer. A hybrid configuration interactions singles/time-dependent density functional theory description.

Gelabert R, Moreno M, Lluch JM. Gelabert R, et al. Among authors: lluch jm. J Phys Chem A. 2006 Jan 26;110(3):1145-51. doi: 10.1021/jp055581z. J Phys Chem A. 2006. PMID: 16420019

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