Publications in collaboration with researchers from University of Leeds (11)

2022

  1. Thermal Transformation of Natural Schwertmannite in the Presence of Chromium

    Minerals, Vol. 12, Núm. 6

2021

  1. ChemDyME: Kinetically Steered, Automated Mechanism Generation through Combined Molecular Dynamics and Master Equation Calculations

    Journal of Chemical Theory and Computation, Vol. 17, Núm. 8, pp. 4901-4912

2018

  1. A universal adsorption behaviour for Cu uptake by iron (hydr)oxide organo-mineral composites

    Chemical Geology, Vol. 479, pp. 22-35

2014

  1. Recent applications of boxed molecular dynamics: A simple multiscale technique for atomistic simulations

    Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Núm. 2021

  2. Unraveling the factors that control soft landing of small silyl ions on fluorinated self-assembled monolayers

    Journal of Physical Chemistry C, Vol. 118, Núm. 19, pp. 10159-10169

2010

  1. Dynamics of Mg+ + H2O + he: Capture, collisional stabilization and collision-induced dissociation

    Journal of Physical Chemistry A, Vol. 114, Núm. 23, pp. 6472-6479

2009

  1. Classical, quantum and statistical simulations of vibrationally excited HOSO 2 : IVR, dissociation, and implications for OH + SO 2 kinetics at high pressures

    Physical Chemistry Chemical Physics, Vol. 11, Núm. 6, pp. 963-974

1996

  1. Simulation of adsorption of flexible chains: Concentration effects

    Journal of the Chemical Society - Faraday Transactions, Vol. 92, Núm. 12, pp. 2275-2280

1994

  1. Brownian dynamics simulation of a multi-subunit deformable particle in simple shear flow

    Journal of the Chemical Society, Faraday Transactions, Vol. 90, Núm. 18, pp. 2737-2742

1993

  1. Brownian dynamics model of deformable particle adsorption

    Molecular Physics, Vol. 80, Núm. 2, pp. 431-440

  2. Dynamic simulation of the adsorption of a flexible chain

    Journal of the Chemical Society, Faraday Transactions, Vol. 89, Núm. 3, pp. 573-577