Publications

  1. "Conformational sampling and polarization of Asp26 in pKa calculations of thioredoxin"

    A. Gomez, E Vöhringer-Martinez
    Proteinsi: Structure, Function, and Bioinformatics. 2019, 87, 6, 467-477 [ChemRxiv link]

  2. "Electronic structure benchmark calculations of inorganic and biochemical carboxylation reactions"

    O. A. Douglas-Gallardo, D. A. Saez, S. Vogt-Geisse, E. Vöhringer-Martinez
    J. Comput. Chem. 2019, 40, 1401 [ChemRxiv link]

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  5. "Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges"

    M. Riquelme, A. Lara, D. Mobley, T. Verstraelen, A. Matamala, E. Vöhringer-Martinez
    J. Chem. Inf. Mod. 2018, 58, 9, 1779-1797. [ChemRxiv link]

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  7. "Global and local reactivity descriptors based on quadratic and linear energy models for α,β-unsaturated organic compounds"

    Javier Oller, Patricia Pérez, Paul W. Ayers, Esteban Vöhringer-Martinez
    Int. J. Quantum Chem. 2018, e25706. [ChemRxiv link]

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  9. "Communication: Photoinduced carbon dioxide binding with surface-functionalized silicon quantum dots"

    O. A. Douglas-Gallardo, C. G. Sánchez, E Vöhringer-Martinez
    J. Chem. Phys. 2018, 148, 141102 [ChemRxiv link]

  10. "Information-Theoretic Approaches to Atoms-in-Molecules: Hirshfeld Family of Partitioning Schemes"

    F. Heidar-Zadeh, P. Ayers, T. Verstraelen, I. Vinogradov, E. Vöhringe-Martinez, P. Bultinck
    J. Phys. Chem. A 2018, 122, 17, 4219-4245

  11. "The local response of global descriptors"

    F. Heidar-Zadeh, S. Fias, E. Vöhringer-Martinez, T. Verstraelen, P. Ayers
    Theor. Chem. Acc. 2016, 136, 19

  12. "Conformational Substrate Selection Contributes to the Enzymatic Catalytic Reaction Mechanism of Pin1"

    E. Vöhringer-Martinez, C. Dörner
    J. Chem. Phys. B 2016, 120, 49, 12444-12453

  13. "Determination of pulsation periods and other parameters of 2875 stars classified as MIRA in the All Sky Automated Survey (ASAS)"

    N. Vogt, A. Contreras-Quijada, I. Fuentes-Morales, S. Vogt-Geisse, C. Arcos, C. Abarca, C. Agurto-Gangas, M. Caviedes, H. DaSilva, J. Flores, V. Gotta, F. Peñaloza, K. Rojas, J. I. Villaseñor
    Astrophys. J. Supp. 2016, 227, 6

  14. "The effect of the environment on the methyl transfer reaction mechanism between trimethylsulfonium and phenolate"

    D. A. Saez, S. Vogt-Geisse, R. Inostroza-Rivera, T. Kubar, M. Elstner, A. Toro-Labbe, E Vöhringer-Martinez
    Phys. Chem. Chem. Phys. 201, 18, 24033

  15. "Symmetry adapted reaction electronic flux in cycloaddition reactions"

    N. Villegas-Escobar, S. Vogt-Geisse, S. Gutiérrez-Oiva, A. Toro-Labbé
    Theor. Chem. Acc. 2016, 135, 191

  16. "An explicit approach to conceptual density functional theory descriptors of arbitrary order

    F. Heidar-Zader, M. Richer, S.Fias, R. Miranda-Quintana, M. Chan, M. Franco-Pérez,C. González-Espinoza, T. Kim, C. Lanssens A. Pat, X. Yang, E. Vöhringer-Martinez, C. Cárdenas, T. Verstraelen, P. Ayers
    Chem. Phys. Lett. 2016, 660, 307-312

  17. "Chemical potential and reaction electronic flux in symmetry controlled reactions

    S.Vogt-Geisse, A. Toro-Labbé
    J. Compt.Chem. 2016, 37, 1794

  18. "Extending the halogen-bonded supramolecular synthon concept to 1,3,4-oxadiazole derivatives"

    P. Hidalgo, S. Leal, C. Jimenez, E. Vöhringer-Martinez, B. Herrera, J. Pasan, C. Ruiz-Perez, D. Bruce
    CrsytEngCom 2015, 188, 1, 42-47