Publications in collaboration with researchers from University of Vienna (52)

2025

  1. Solid-Liquid Interfacial Free Energy from Computer Simulations: Challenges and Recent Advances

    Chemical Reviews, Vol. 125, Núm. 10, pp. 5003-5053

  2. Structure and Dynamics of the Magnetite(001)/Water Interface from Molecular Dynamics Simulations Based on a Neural Network Potential

    Journal of Chemical Theory and Computation, Vol. 21, Núm. 4, pp. 1951-1960

2024

  1. Atomistic potential descriptors and structures of defected water and silicon systems

    Zenodo

  2. Atomistic potential descriptors and structures of water and silicon phases

    Zenodo

  3. Comparing machine learning potentials for water: Kernel-based regression and Behler-Parrinello neural networks

    Journal of Chemical Physics, Vol. 160, Núm. 11

  4. Density isobar of water and melting temperature of ice: Assessing common density functionals

    Journal of Chemical Physics, Vol. 161, Núm. 13

  5. Perspective: Atomistic simulations of water and aqueous systems with machine learning potentials

    Journal of Chemical Physics, Vol. 160, Núm. 17

  6. Predictions of the interfacial free energy along the coexistence line from single-state calculations

    Journal of Chemical Physics, Vol. 161, Núm. 20

  7. RPBE/D3/zd - Water datasets

    Zenodo

  8. Statistical mechanics of crystal nuclei of hard spheres

    Journal of Chemical Physics, Vol. 161, Núm. 18

2023

  1. Minimum in the pressure dependence of the interfacial free energy between ice Ih and water

    Journal of Chemical Physics, Vol. 158, Núm. 12

  2. The kinetics of the ice-water interface from ab initio machine learning simulations

    Journal of Chemical Physics, Vol. 158, Núm. 20

2022

  1. Solvothermal synthesis and characterization of ytterbium/iron mixed oxide nanoparticles with potential functionalities for applications as multiplatform contrast agent in medical image techniques

    Ceramics International, Vol. 48, Núm. 21, pp. 31191-31202

2021

  1. Activity-Induced Collapse and Arrest of Active Polymer Rings

    Physical Review Letters, Vol. 126, Núm. 9

  2. Digitalization to achieve sustainable development goals: Steps towards a Smart Green Planet

    Science of the Total Environment, Vol. 794

  3. Guidelines for the use and interpretation of assays for monitoring autophagy (4th edition)1

    Autophagy, Vol. 17, Núm. 1, pp. 1-382

2020

  1. Identification of Protein Functional Regions

    ChemPhysChem, Vol. 21, Núm. 4, pp. 335-347

  2. Membrane disruption, but not metabolic rewiring, is the key mechanism of anticancer-action of FASN-inhibitors: a multi-omics analysis in ovarian cancer

    Scientific Reports, Vol. 10, Núm. 1

  3. Protein design under competing conditions for the availability of amino acids

    Scientific Reports, Vol. 10, Núm. 1

  4. Unveiling the reaction mechanism of novel copper: N -alkylated tetra-azacyclophanes with outstanding superoxide dismutase activity

    Chemical Communications, Vol. 56, Núm. 54, pp. 7511-7514