Jaque P - Search Results

1

Molecular structure and bonding of copper cluster monocarbonyls CunCO (n = 1-9).

Poater A, Duran M, Jaque P, Toro-Labbé A, Solà M. Poater A, et al. Among authors: jaque p. J Phys Chem B. 2006 Apr 6;110(13):6526-36. doi: 10.1021/jp054690a. J Phys Chem B. 2006. PMID: 16570950

2

Transition from synchronous to asynchronous mechanisms in 1,3-dipolar cycloadditions: a polarizability perspective.

Barrales-Martínez C, Durán R, Jaque P. Barrales-Martínez C, et al. Among authors: jaque p. J Mol Model. 2024 Sep 30;30(10):355. doi: 10.1007/s00894-024-06161-2. J Mol Model. 2024. PMID: 39347808

3

New insights into H₂ activation by intramolecular frustrated Lewis pairs based on aminoboranes: the local electrophilicity index of boron as a suitable indicator to tune the reversibility of the process.

Barrales-Martínez C, Durán R, Jaque P. Barrales-Martínez C, et al. Among authors: jaque p. Chem Sci. 2023 Oct 3;14(42):11798-11808. doi: 10.1039/d3sc03992g. eCollection 2023 Nov 1. Chem Sci. 2023. PMID: 37920343 Free PMC article.

4

Reaction force constant as a descriptor of the principle of non-perfect synchronization.

Barrales-Martínez C, Carmona DJ, Oller J, Flor-Lopez AF, Urrutia-Fernández K, Richter S, Albornoz A, Martínez-Araya J, Jaque P. Barrales-Martínez C, et al. Among authors: jaque p. J Mol Model. 2024 Oct 10;30(11):374. doi: 10.1007/s00894-024-06151-4. J Mol Model. 2024. PMID: 39387952

5

Reaction force analysis of the effect of Mg(II) on the 1,3 intramolecular hydrogen transfer in thymine.

Rincón E, Jaque P, Toro-Labbé A. Rincón E, et al. Among authors: jaque p. J Phys Chem A. 2006 Aug 3;110(30):9478-85. doi: 10.1021/jp062870u. J Phys Chem A. 2006. PMID: 16869699

6

Theoretical study of the regioselectivity of [2 + 2] photocycloaddition reactions of acrolein with olefins.

Jaque P, Toro-Labbé A, Geerlings P, De Proft F. Jaque P, et al. J Phys Chem A. 2009 Jan 8;113(1):332-44. doi: 10.1021/jp807754f. J Phys Chem A. 2009. PMID: 19072329

7

Analyzing Kullback-Leibler information profiles: an indication of their chemical relevance.

Borgoo A, Jaque P, Toro-Labbé A, Van Alsenoy C, Geerlings P. Borgoo A, et al. Among authors: jaque p. Phys Chem Chem Phys. 2009 Jan 21;11(3):476-82. doi: 10.1039/b814533d. Epub 2008 Nov 18. Phys Chem Chem Phys. 2009. PMID: 19283264

8

Regioselectivity of radical additions to substituted alkenes: insight from conceptual density functional theory.

De Vleeschouwer F, Jaque P, Geerlings P, Toro-Labbé A, De Proft F. De Vleeschouwer F, et al. Among authors: jaque p. J Org Chem. 2010 Aug 6;75(15):4964-74. doi: 10.1021/jo100503e. J Org Chem. 2010. PMID: 20614876

9

Fine structure in the transition region: reaction force analyses of water-assisted proton transfers.

Yepes D, Murray JS, Santos JC, Toro-Labbé A, Politzer P, Jaque P. Yepes D, et al. Among authors: jaque p. J Mol Model. 2013 Jul;19(7):2689-97. doi: 10.1007/s00894-012-1475-3. Epub 2012 Jun 26. J Mol Model. 2013. PMID: 22733272

10

Polarizability of neutral copper clusters.

Jaque P, Toro-Labbé A. Jaque P, et al. J Mol Model. 2014 Sep;20(9):2410. doi: 10.1007/s00894-014-2410-6. Epub 2014 Aug 23. J Mol Model. 2014. PMID: 25149439

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