Duarte DJR - Search Results

1

Anion-Anion Complexes Established between Aspartate Dimers.

Miranda MO, Duarte DJR, Alkorta I. Miranda MO, et al. Among authors: duarte djr. Chemphyschem. 2020 May 18;21(10):1052-1059. doi: 10.1002/cphc.201901200. Epub 2020 Apr 14. Chemphyschem. 2020. PMID: 32189438

2

Double Hole-Lump Interaction between Halogen Atoms.

Duarte DJ, Peruchena NM, Alkorta I. Duarte DJ, et al. J Phys Chem A. 2015 Apr 23;119(16):3746-52. doi: 10.1021/jp511118s. Epub 2015 Apr 9. J Phys Chem A. 2015. PMID: 25826009

3

Simultaneous Occurrence of Quadruple Lewis Acid-Base Interactions between Selenium Atoms in Selenocarbonyl Dimers.

Buralli GJ, Duarte DJR, Peruchena NM, Alkorta I. Buralli GJ, et al. Among authors: duarte djr. Chemphyschem. 2017 Dec 6;18(23):3498-3503. doi: 10.1002/cphc.201700682. Epub 2017 Oct 12. Chemphyschem. 2017. PMID: 28851102

4

Halogen bonding. The role of the polarizability of the electron-pair donor.

Duarte DJ, Sosa GL, Peruchena NM, Alkorta I. Duarte DJ, et al. Phys Chem Chem Phys. 2016 Mar 14;18(10):7300-9. doi: 10.1039/c5cp07941a. Phys Chem Chem Phys. 2016. PMID: 26900007

5

Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds?

Angelina EL, Duarte DJ, Peruchena NM. Angelina EL, et al. J Mol Model. 2013 May;19(5):2097-106. doi: 10.1007/s00894-012-1674-y. Epub 2012 Nov 28. J Mol Model. 2013. PMID: 23187685

6

Adsorption of alkenes on acidic zeolites. Theoretical study based on the electron charge density.

Zalazar MF, Duarte DJ, Peruchena NM. Zalazar MF, et al. J Phys Chem A. 2009 Dec 10;113(49):13797-807. doi: 10.1021/jp9053814. J Phys Chem A. 2009. PMID: 19888712

7

Computational study on the vinyl azide decomposition.

Duarte DJ, Miranda MS, Esteves da Silva JC. Duarte DJ, et al. J Phys Chem A. 2014 Jul 10;118(27):5038-45. doi: 10.1021/jp500140j. Epub 2014 Jul 1. J Phys Chem A. 2014. PMID: 24724583

8

Physical meaning of the QTAIM topological parameters in hydrogen bonding.

Duarte DJ, Angelina EL, Peruchena NM. Duarte DJ, et al. J Mol Model. 2014 Nov;20(11):2510. doi: 10.1007/s00894-014-2510-3. Epub 2014 Nov 5. J Mol Model. 2014. PMID: 25367044

9

Topological analysis of aromatic halogen/hydrogen bonds by electron charge density and electrostatic potentials.

Duarte DJ, de las Vallejos MM, Peruchena NM. Duarte DJ, et al. J Mol Model. 2010 Apr;16(4):737-48. doi: 10.1007/s00894-009-0558-2. Epub 2009 Oct 10. J Mol Model. 2010. PMID: 19820973

10

Multicenter (FX)_n/NH₃ Halogen Bonds (X = Cl, Br and n = 1-5). QTAIM Descriptors of the Strength of the X∙∙∙N Interaction.

Buralli GJ, Petelski AN, Peruchena NM, Sosa GL, Duarte DJR. Buralli GJ, et al. Among authors: duarte djr. Molecules. 2017 Nov 22;22(11):2034. doi: 10.3390/molecules22112034. Molecules. 2017. PMID: 29165403 Free PMC article.

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