QUITEL 2018 (44th Congress of Theoretical Chemists of Latin Expression)

ISSN: 1610-2940 (Print) 0948-5023 (Online)

In this topical collection (26 articles)

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  1. No Access

    Original Paper

    What is the hydrophobic interaction contribution to the stabilization of micro-hydrated complexes of trimethylamine oxide (TMAO)? A joint DFT-D, QTAIM, and MESP study

    Imene Derbali, Emilie-Laure Zins, Mohammad Esmaïl Alikhani Article:363

  2. No Access

    Original Paper

    Exploring properties of potassium 6-X-2-isonicotinoyltrifluoroborate (X=H, F, Cl, Br) salts and their anions by using ab initio calculations

    Maximiliano A. Iramain, Silvia Antonia Brandán Article:348

  3. No Access

    Original Paper

    Compressibility of 2M1 muscovite-phlogopite series minerals

    Alfonso Hernández-Laguna, Carlos Pérez del Valle… Article:341

  4. No Access

    Original Paper

    Interstitial sodium and lithium doping effects on the electronic and mechanical properties of silicon nanowires: a DFT study

    F. Salazar, A. Trejo-Baños, A. Miranda, L. A. Pérez… Article:338

  5. No Access

    Original Paper

    Insights into the activation process of CO2 through Dihydrogenation reaction

    Rakesh Parida, Santanab Giri Article:334

  6. No Access

    Original Paper

    Shielding cone behavior in the spherical aromatic He@C606−: origin of the record for the most shielded encapsulated 3He nucleus and comparison to He@C706−

    Johanna Camacho Gonzalez, Alvaro Muñoz-Castro Article:322

  7. No Access

    Original Paper

    The any particle molecular orbital/molecular mechanics approach

    José M. Rodas, Johan F. Galindo, Adrian E. Roitberg… Article:316

  8. No Access

    Original Paper

    Understanding the mechanism of H2S oxidation by flavin-dependent sulfide oxidases: a DFT/IEF-PCM study

    Jenner Bonanata, E. Laura Coitiño Article:308

  9. No Access

    Original Paper

    Diradical-singlet character of 1,3-dipoles affects reactivity of 1,3-dipolar cycloaddition reactions and intramolecular cyclization

    Rodolfo G. Fiorot, Felipe de S. Vilhena… Article:306

  10. No Access

    Original Paper

    Further understanding of the Ru-centered [2+2] cycloreversion/cycloaddition involved into the interconversion of ruthenacyclobutane using the Grubbs catalysts from a reaction force analysis

    Katherine Paredes-Gil, Fernando Mendizábal, Pablo Jaque Article:305

  11. No Access

    Original Paper

    Interaction of H2O with (CuS)n, (Cu2S)n, and (ZnS)n small clusters (n = 1–4, 6): relation to the aggregation characteristics of metal sulfides at aqueous solutions

    Kerry Wrighton-Araneda, René Ruby-Figueroa, Humberto Estay… Article:291

  12. No Access

    Original Paper

    Position-dependent mass Schrödinger equation for exponential-type potentials

    G. Ovando, J. J. Peña, J. Morales, J. López-Bonilla Article:289

  13. No Access

    Original Paper

    Molecular modeling of four Dermaseptin-related peptides of the gliding tree frog Agalychnis spurrelli

    Sebastián Cuesta, Felipe Gallegos, Josefa Arias… Article:260

  14. No Access

    Original Paper

    Supercell calculations of the geometry and lattice energy of α-glycine crystal

    Neubi F. Xavier Jr, Antônio M. Da Silva Jr… Article:244

  15. No Access

    Original Paper

    Magnesium interactions with a CX26 connexon in lipid bilayers

    Juan M. R. Albano, Julio C. Facelli, Marta B. Ferraro… Article:232

  16. No Access

    Original Paper

    Molecular adsorption and dissociation of CO2 on TiO2 anatase (001) activated by oxygen vacancies

    L. A. Alcalá Varilla, N. Seriani, J. A. Montoya Article:231

  17. No Access

    Original Paper

    Inhibitory mechanism of 17β-aminoestrogens in the formation of Aβ aggregates

    Lisset Noriega, Alfonso Díaz, Daniel Limón… Article:229

  18. No Access

    Original Paper

    Tailoring the properties of manganocene: formation of magnetic superalkali/superhalogen

    Rakesh Parida, G. Naaresh Reddy, Ricardo Inostroza-Rivera… Article:218

  19. No Access

    Original Paper

    Theoretical study of the gas-phase thermolysis reaction of 3,6-dimethyl-1,2,4,5-tetroxane. Methyl and axial-equatorial substitution effects

    Alexander G. Bordón, Andrea N. Pila, Mariela I. Profeta… Article:217

  20. No Access

    Original Paper

    Theoretical study of the antioxidant capacity of the flavonoids present in the Annona muricata (Soursop) leaves

    María F. Manrique-de-la-Cuba, Pamela Gamero-Begazo… Article:200
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