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Rationalizing the catalytic activity of copper in the cycloaddition of azide and alkynes (CuAAC) with the topology of ∇(2)ρ(r) and ∇∇(2)ρ(r).
J Phys Chem B. 2015 Jan 29;119(4):1243-58. doi: 10.1021/jp5055414. Epub 2015 Jan 20.
J Phys Chem B. 2015.
PMID: 25489972
On the regioselectivity of the mononuclear copper-catalyzed cycloaddition of azide and alkynes (CuAAC). A quantum chemical topological study.
Calvo-Losada S, Pino MS, Quirante JJ.
Calvo-Losada S, et al.
J Mol Model. 2014 Apr;20(4):2187. doi: 10.1007/s00894-014-2187-7. Epub 2014 Mar 25.
J Mol Model. 2014.
PMID: 24664121
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Raman spectroscopy shows interchain through space charge delocalization in a mixed valence oligothiophene cation and in its pi-dimeric biradicaloid dication.
Casado J, Takimiya K, Otsubo T, Ramírez FJ, Quirante JJ, Ponce Ortiz R, González SR, Moreno Oliva M, López Navarrete JT.
Casado J, et al. Among authors: quirante jj.
J Am Chem Soc. 2008 Oct 29;130(43):14028-9. doi: 10.1021/ja806207j. Epub 2008 Oct 7.
J Am Chem Soc. 2008.
PMID: 18837499
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Quantum mechanical study and vibrational spectra of indazolium-3-carboxylate and its decarboxylation product, the N-heterocyclic carbene indazol-3-ylidene.
Schmidt A, Snovydovych B, Casado J, Quirante JJ, Navarrete JT, Ramírez FJ.
Schmidt A, et al.
Phys Chem Chem Phys. 2009 Jan 14;11(2):341-8. doi: 10.1039/b812597j. Epub 2008 Nov 20.
Phys Chem Chem Phys. 2009.
PMID: 19088990
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