Publications by the researcher in collaboration with IÑIGO MARIA LOPEZ ARBELOA (18)

2019

  1. Distinctive Diffusion Regimes of Organic Molecules in Clays: (De)Coupled Motion with Water

    Journal of Physical Chemistry C, Vol. 123, Núm. 1, pp. 511-516

2018

  1. Benchmark of ReaxFF force field for subcritical and supercritical water

    Journal of Chemical Physics, Vol. 148, Núm. 23

  2. Cs-137 immobilization in C-S-H gel nanopores

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 14, pp. 9289-9297

  3. Singlet Fission Mediated Photophysics of BODIPY Dimers

    Journal of Physical Chemistry Letters, Vol. 9, Núm. 3, pp. 641-646

  4. Water adsorption on the β-dicalcium silicate surface from DFT simulations

    Minerals, Vol. 8, Núm. 9

2017

  1. AcetylacetonateBODIPY-Biscyclometalated Iridium(III) Complexes: Effective Strategy towards Smarter Fluorescent Photosensitizer Agents

    Chemistry - A European Journal, Vol. 23, Núm. 42, pp. 10139-10147

  2. Rational Design of Advanced Photosensitizers Based on Orthogonal BODIPY Dimers to Finely Modulate Singlet Oxygen Generation

    Chemistry - A European Journal, Vol. 23, Núm. 20, pp. 4837-4848

2016

  1. Strategies for modulating the luminescence properties of pyronin y dye-clay films: An experimental and theoretical study

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 12, pp. 8730-8738

  2. Unprecedented J-Aggregated Dyes in Pure Organic Solvents

    Advanced Functional Materials, Vol. 26, Núm. 16, pp. 2756-2769

2015

  1. Hydration Mechanism of Reactive and Passive Dicalcium Silicate Polymorphs from Molecular Simulations

    Journal of Physical Chemistry C, Vol. 119, Núm. 34, pp. 19869-19875

  2. Insight on tricalcium silicate hydration and dissolution mechanism from molecular simulations

    ACS Applied Materials and Interfaces, Vol. 7, Núm. 27, pp. 14726-14733

  3. The Role of Water on C-S-H Gel Shear Strength Studied by Molecular Dynamics Simulations

    CONCREEP 2015: Mechanics and Physics of Creep, Shrinkage, and Durability of Concrete and Concrete Structures - Proceedings of the 10th International Conference on Mechanics and Physics of Creep, Shrinkage, and Durability of Concrete and Concrete Structures

  4. The Role of Water on C-S-H Gel Shear Strength Studied by Molecular Dynamics Simulations

    CONCREEP 10: MECHANICS AND PHYSICS OF CREEP, SHRINKAGE, AND DURABILITY OF CONCRETE AND CONCRETE STRUCTURES

2014

  1. Molecular forces governing shear and tensile failure in clay-dye hybrid materials

    Chemistry of Materials, Vol. 26, Núm. 15, pp. 4338-4345

  2. Preparation, photophysical characterization, and modeling of LDS722/Laponite 2D-Ordered hybrid films

    Langmuir, Vol. 30, Núm. 33, pp. 10112-10117

2013

  1. Mechanical behaviour of ordered and disordered calcium silicate hydrates under shear strain studied by atomic scale simulations

    Mechanics and Physics of Creep, Shrinkage, and Durability of Conrete: A Tribute to Zdenek P. Bazant - Proceedings of the 9th Int. Conf. on Creep, Shrinkage, and Durability Mechanics, CONCREEP 2013

  2. Shear deformations in calcium silicate hydrates

    Soft Matter, Vol. 9, Núm. 30, pp. 7333-7341

  3. Ultraviolet-visible dual absorption by single BODIPY dye confined in LTL zeolite nanochannels

    Journal of Physical Chemistry C, Vol. 117, Núm. 25, pp. 13331-13336