Publicaciones en colaboración con investigadores/as de Imperial College London (12)

2020

  1. Entropic bonding of the type 1 pilus from experiment and simulation

    Royal Society Open Science, Vol. 7, Núm. 4

  2. The CECAM electronic structure library and the modular software development paradigm

    The Journal of chemical physics, Vol. 153, Núm. 2, pp. 024117

2018

  1. Mechanical architecture and folding of E. coli type 1 pilus domains

    Nature Communications, Vol. 9, Núm. 1

2016

  1. Continuous melting through a hexatic phase in confined bilayer water

    Physical Review E, Vol. 93, Núm. 6

  2. Enhanced Configurational Entropy in High-Density Nanoconfined Bilayer Ice

    Physical Review Letters, Vol. 116, Núm. 8

  3. Structural and configurational properties of nanoconfined monolayer ice from first principles

    Scientific Reports, Vol. 6

2015

  1. Model of two-dimensional electron gas formation at ferroelectric interfaces

    Physical Review B - Condensed Matter and Materials Physics, Vol. 92, Núm. 3

2010

  1. Electronic structure computations of Newton Black Films

    Journal of Materials Chemistry, Vol. 20, Núm. 46, pp. 10351-10358

2004

  1. Simulations of minerals using density-functional theory based on atomic orbitals for linear scaling

    Physics and Chemistry of Minerals, Vol. 31, Núm. 1, pp. 12-21

2002

  1. The SIESTA method for ab initio order-N materials simulation

    Journal of Physics Condensed Matter, Vol. 14, Núm. 11, pp. 2745-2779

2000

  1. A computational exploration of cation locations in high- silica Ca-chabazite

    Studies in Surface Science and Catalysis, Vol. 128, pp. 89-98

  2. The structure and dynamics of crystalline durene by neutron scattering and numerical modelling using density functional methods

    Chemical Physics, Vol. 261, Núm. 1-2, pp. 189-203