Publicaciones en colaboración con investigadores/as de Università di Perugia (10)

2023

  1. Development of accurate potentials for the physisorption of water on graphene

    Journal of Chemical Physics, Vol. 158, Núm. 2

2021

  1. Grand canonical monte carlo simulations to determine the optimal interlayer distance of a graphene slit-shaped pore for adsorption of methane, hydrogen and their equimolar mixture

    Nanomaterials, Vol. 11, Núm. 10

2019

  1. Flexibility in the Graphene Sheet: The Influence on Gas Adsorption from Molecular Dynamics Studies

    Journal of Physical Chemistry C, Vol. 123, Núm. 46, pp. 28035-28047

2018

  1. Modeling the Interaction of Carbon Monoxide with Flexible Graphene: From Coupled Cluster Calculations to Molecular-Dynamics Simulations

    ChemPhysChem, Vol. 19, Núm. 6, pp. 774-783

  2. Nitrogen gas on graphene: Pairwise interaction potentials

    Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

  3. Potential models for the simulation of methane adsorption on graphene: Development and CCSD(T) benchmarks

    Physical Chemistry Chemical Physics, Vol. 20, Núm. 39, pp. 25518-25530

2017

  1. Modelization of the H 2 adsorption on graphene and molecular dynamics simulation

    Theoretical Chemistry Accounts, Vol. 136, Núm. 8

2014

  1. Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model

    Journal of Computational Chemistry, Vol. 35, Núm. 8, pp. 611-621

  2. Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: Coronene as a case study

    RSC Advances, Vol. 4, Núm. 97, pp. 54447-54453

2011

  1. Coupled-Cluster study of 'no-pair' bonding in the tetrahedral Cu 4 cluster

    Chemical Physics Letters, Vol. 503, Núm. 4-6, pp. 215-219