Publications (12) NATALIA DIAZ FERNANDEZ publications View referenced research data.

filter_list Chemical Physics

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

2022

  1. QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach

    Journal of Chemical Information and Modeling, Vol. 62, Núm. 6, pp. 1510-1524

  2. Toward Reliable and Insightful Entropy Calculations on Flexible Molecules

    Journal of Chemical Theory and Computation, Vol. 18, Núm. 12, pp. 7166-7178

2020

  1. Alkali and Alkaline-Earth Cations in Complexes with Small Bioorganic Ligands: Ab Initio Benchmark Calculations and Bond Energy Decomposition

    ChemPhysChem, Vol. 21, Núm. 1, pp. 99-112

2018

  1. Application of the Interacting Quantum Atoms Approach to the S66 and Ionic-Hydrogen-Bond Datasets for Noncovalent Interactions

    ChemPhysChem, Vol. 19, Núm. 8, pp. 973-987

  2. Interacting Quantum Atoms Approach and Electrostatic Solvation Energy: Assessing Atomic and Group Solvation Contributions

    ChemPhysChem, Vol. 19, Núm. 24, pp. 3425-3435

2017

  1. Conformational and entropy analyses of extended molecular dynamics simulations of α-, β- And γ-cyclodextrins and of the β-cyclodextrin/nabumetone complex

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 2, pp. 1431-1440

2016

  1. Role of the Protonation State on the Structure and Dynamics of Albumin

    Journal of Chemical Theory and Computation, Vol. 12, Núm. 4, pp. 1972-1988

2015

  1. Direct methods for computing single-molecule entropies from molecular simulations

    Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 5, Núm. 1, pp. 1-26

2014

  1. Sampling assessment for molecular simulations using conformational entropy calculations

    Journal of Chemical Theory and Computation, Vol. 10, Núm. 10, pp. 4718-4729

2003

  1. Ureases: Quantum Chemical Calculations on Cluster Models

    Journal of the American Chemical Society, Vol. 125, Núm. 50, pp. 15324-15337

2002

  1. Theoretical study of ammonolysis of monobactams: Kinetic role of the n-sulfonate group

    Helvetica Chimica Acta, Vol. 85, Núm. 1, pp. 206-223