Publications

Publications in reversed chronological order.

2025

  1. Universally Adaptable Multiscale Molecular Dynamics (UAMMD). A native-GPU software ecosystem for complex fluids, soft matter, and beyond
    Raúl P Peláez, Pablo Ibáñez-Freire, Pablo Palacios-Alonso, and 2 more authors
    Computer Physics Communications, 2025
  2. Broadening the Scope of Neural Network Potentials through Direct Inclusion of Additional Molecular Attributes
    Guillem Simeon, Antonio Mirarchi, Raul P Pelaez, and 2 more authors
    Journal of Chemical Theory and Computation, 2025
  3. Three-dimensional Optical Reconstruction of colloidal electrokinetics via multiplane imaging
    Flip Jong, Pablo Diez-Silva, Jui-Kai Chen, and 8 more authors
    arXiv preprint arXiv:2503.23839, 2025
  4. Spectral solver for the oscillatory Stokes frequency-based equation in doubly periodic confined domains
    Raúl P Peláez, Pablo Palacios-Alonso, and Rafael Delgado-Buscalioni
    Journal of Fluid Mechanics, 2025
  5. libMobility: A Python library for hydrodynamics at the Smoluchowski level
    Ryker Fish, Adam Carter, Pablo Diez-Silva, and 3 more authors
    arXiv preprint arXiv:2510.02135, 2025
  6. Practical software engineering for software-writing scientists
    Raúl P Peláez
    The Journal of Chemical Physics, 2025
  7. Fast spectral solver for viscoelastic structures under oscillatory flow in free space or wall-bounded domains: Applications to quartz crystal microbalance and force spectroscopy
    Pablo Palacios-Alonso, Raúl Pérez Peláez, and Rafael Delgado-Buscalioni
    The Journal of Chemical Physics, 2025

2024

  1. Torchmd-net 2.0: Fast neural network potentials for molecular simulations
    Raul P Pelaez, Guillem Simeon, Raimondas Galvelis, and 6 more authors
    Journal of Chemical Theory and Computation, 2024
  2. On the inclusion of charge and spin states in Cartesian tensor neural network potentials
    Guillem Simeon, Antonio Mirarchi, Raúl P Peláez, and 2 more authors
    CoRR, 2024
  3. AMARO: All heavy-atom transferable neural network potentials of protein thermodynamics
    Antonio Mirarchi, Raúl P Peláez, Guillem Simeon, and 1 more author
    Journal of Chemical Theory and Computation, 2024

2023

  1. Computing hydrodynamic interactions in confined doubly periodic geometries in linear time
    Aref Hashemi, Raúl P Peláez, Sachin Natesh, and 4 more authors
    The Journal of Chemical Physics, 2023
  2. Predicting the size and morphology of nanoparticle clusters driven by biomolecular recognition
    Pablo Palacios-Alonso, Elena Sanz-de-Diego, Raúl P Peláez, and 3 more authors
    Soft matter, 2023
  3. OpenMM 8: molecular dynamics simulation with machine learning potentials
    Peter Eastman, Raimondas Galvelis, Raúl P Peláez, and 8 more authors
    The Journal of Physical Chemistry B, 2023

2022

  1. Complex fluids in the Gpu era: Algorithms and simulations
    Raúl Pérez Peláez
    Universidad Autónoma de Madrid, 2022

2021

  1. A fast spectral method for electrostatics in doubly periodic slit channels
    Ondrej Maxian, Raúl P Peláez, Leslie Greengard, and 1 more author
    The Journal of Chemical Physics, 2021
  2. Simulations of dynamically cross-linked actin networks: morphology, rheology, and hydrodynamic interactions
    Ondrej Maxian, Raul P Peláez, Alex Mogilner, and 1 more author
    PLoS computational biology, 2021

2020

  1. Origin of tank-treading and breathing dynamics of star polymers in shear flow
    Raul P Pelaez and Rafael Delgado-Buscalioni
    Macromolecules, 2020

2019

  1. Optofluidic control of the dispersion of nanoscale dumbbells
    Marc Meléndez, Nerea Alcázar-Cano, Raúl Pérez Peláez, and 2 more authors
    Physical Review E, 2019
  2. Upconverting nanorockers for intracellular viscosity measurements during chemotherapy
    Paloma Rodrı́guez-Sevilla, Francisco Sanz-Rodrı́guez, Raúl P Peláez, and 4 more authors
    Advanced Biosystems, 2019

2018

  1. Hydrodynamic fluctuations in quasi-two dimensional diffusion
    Raúl P Peláez, Florencio Balboa Usabiaga, Sergio Panzuela, and 3 more authors
    Journal of Statistical Mechanics: Theory and Experiment, 2018

2017

  1. Collective colloid diffusion under soft two-dimensional confinement
    S Panzuela, Raúl P Peláez, and R Delgado-Buscalioni
    Physical Review E, 2017