Contreras-García J - Search Results

1

Unveiling the role of the lone electron pair in sesquioxides at high pressure: compressibility of β-Sb₂O₃.

Sans JA, Manjón FJ, Pereira ALJ, Ruiz-Fuertes J, Popescu C, Muñoz A, Rodríguez-Hernández P, Pellicer-Porres J, Cuenca-Gotor VP, Contreras-García J, Ibañez J, Monteseguro V. Sans JA, et al. Dalton Trans. 2021 Apr 28;50(16):5493-5505. doi: 10.1039/d1dt00268f. Dalton Trans. 2021. PMID: 33908969 Free article.

2

Borates or phosphates? That is the question.

Contreras-García J, Izquierdo-Ruiz F, Marqués M, Manjón FJ. Contreras-García J, et al. Acta Crystallogr A Found Adv. 2020 Mar 1;76(Pt 2):197-205. doi: 10.1107/S2053273319016826. Epub 2020 Feb 25. Acta Crystallogr A Found Adv. 2020. PMID: 32124857 Free article.

3

Characterization and Decomposition of the Natural van der Waals SnSb₂Te₄ under Compression.

Sans JA, Vilaplana R, da Silva EL, Popescu C, Cuenca-Gotor VP, Andrada-Chacón A, Sánchez-Benitez J, Gomis O, Pereira ALJ, Rodríguez-Hernández P, Muñoz A, Daisenberger D, García-Domene B, Segura A, Errandonea D, Kumar RS, Oeckler O, Urban P, Contreras-García J, Manjón FJ. Sans JA, et al. Inorg Chem. 2020 Jul 20;59(14):9900-9918. doi: 10.1021/acs.inorgchem.0c01086. Epub 2020 Jul 8. Inorg Chem. 2020. PMID: 32640163 Free article.

4

From ELF to compressibility in solids.

Contreras-García J, Marqués M, Menéndez JM, Recio JM. Contreras-García J, et al. Int J Mol Sci. 2015 Apr 13;16(4):8151-67. doi: 10.3390/ijms16048151. Int J Mol Sci. 2015. PMID: 25872139 Free PMC article.

5

Highly selective mercury(II) cations detection in mixed-aqueous media by a ferrocene-based fluorescent receptor.

Alfonso M, Contreras-García J, Espinosa A, Tárraga A, Molina P. Alfonso M, et al. Dalton Trans. 2012 Apr 21;41(15):4437-44. doi: 10.1039/c2dt12156e. Epub 2012 Feb 22. Dalton Trans. 2012. PMID: 22354078

6

A Quantum Chemical Interpretation of Compressibility in Solids.

Contreras-García J, Mori-Sánchez P, Silvi B, Recio JM. Contreras-García J, et al. J Chem Theory Comput. 2009 Aug 11;5(8):2108-14. doi: 10.1021/ct900224w. J Chem Theory Comput. 2009. PMID: 26613151

7

The Pauli principle and the confinement of electron pairs in a double well: Aspects of electronic bonding under pressure.

Novoa T, Contreras-García J, Fuentealba P, Cárdenas C. Novoa T, et al. J Chem Phys. 2019 May 28;150(20):204304. doi: 10.1063/1.5089963. J Chem Phys. 2019. PMID: 31153164

8

Valence-Shell Electron-Pair Repulsion Theory Revisited: An Explanation for Core Polarization.

Munárriz J, Calatayud M, Contreras-García J. Munárriz J, et al. Chemistry. 2019 Aug 14;25(46):10938-10945. doi: 10.1002/chem.201902244. Epub 2019 Jul 19. Chemistry. 2019. PMID: 31206860

9

Computation of Local and Global Properties of the Electron Localization Function Topology in Crystals.

Contreras-García J, Pendás AM, Recio JM, Silvi B. Contreras-García J, et al. J Chem Theory Comput. 2009 Jan 13;5(1):164-73. doi: 10.1021/ct800420n. J Chem Theory Comput. 2009. PMID: 26609830

10

Localizing electron density errors in density functional theory.

Laplaza R, Polo V, Contreras-García J. Laplaza R, et al. Phys Chem Chem Phys. 2019 Oct 7;21(37):20927-20938. doi: 10.1039/c9cp02806d. Epub 2019 Sep 13. Phys Chem Chem Phys. 2019. PMID: 31517339

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