Publicacions (80) Publicacions de NATALIA DIAZ FERNANDEZ Mostra dades de recerca referenciades.

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2023

  1. Atoms in molecules in real space: a fertile field for chemical bonding

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 15, pp. 10231-10262

2021

  1. Influence of charge configuration on substrate binding to SARS-CoV-2 main protease

    Chemical Communications, Vol. 57, Núm. 43, pp. 5314-5317

  2. Understanding the Conformational Properties of Fluorinated Polypeptides: Molecular Modelling of Unguisin A

    Journal of Chemical Information and Modeling, Vol. 61, Núm. 1, pp. 223-237

2019

  1. Affinity Calculations of Cyclodextrin Host-Guest Complexes: Assessment of Strengths and Weaknesses of End-Point Free Energy Methods

    Journal of Chemical Information and Modeling, Vol. 59, Núm. 1, pp. 421-440

  2. Assessing Atomic and Group Electrostatic Solvation Energies Following the Interacting Quantum Atoms Approach

    Theoretical Chemistry and Computational Modeling (TCCM): 20 years promoting Excellence in Science

  3. Assessing the Partitioning of the Electrostatic Solvation Energy Following the Interacting Quantum Atoms Approach

    2nd International Vigo Meeting in Advanced Computational Chemistry (IVIMACC)

  4. Fluorine conformational effects characterized by energy decomposition analysis

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 45, pp. 25258-25275