Publicaciones en las que colabora con INMACULADA GARCIA CUESTA (17)

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

2016

  1. MP2 Study of Physisorption of Molecular Hydrogen onto Defective Nanotubes: Cooperative Effect in Stone-Wales Defects

    Journal of Physical Chemistry A, Vol. 120, Núm. 27, pp. 4951-4960

2014

  1. Calculation of excitation energies from the CC2 linear response theory using Cholesky decomposition

    Journal of Chemical Physics, Vol. 140, Núm. 10

  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

2010

  1. Assessment of the CTOCD-DZ method in a hierarchy of coupled cluster methods

    Physical Chemistry Chemical Physics, Vol. 12, Núm. 23, pp. 6163-6170

2009

  1. How nitrogen modifies the nuclear magnetic shielding in tetraazanaphthalenes

    Physical Chemistry Chemical Physics, Vol. 11, Núm. 21, pp. 4278-4285

2008

  1. Electronic structure of the ground and excited states of β-carboline

    ChemPhysChem, Vol. 9, Núm. 6, pp. 896-901

  2. Variation of polarizability in the [4n + 2] annulene series: From [22]- to [66]-annulene?

    Physical Chemistry Chemical Physics, Vol. 10, Núm. 3, pp. 361-365

2007

  1. Vertical excitation energies to valence states of DMS and DMSO

    Theoretical Chemistry Accounts, Vol. 118, Núm. 3, pp. 527-531

2006

  1. Theoretical study on the structures and electronic spectra of TCNE 2-

    ChemPhysChem, Vol. 7, Núm. 2, pp. 508-513

1997

  1. Assessment for the mean value total dressing method: Comparison with coupled cluster including triples methods for BF, NO+, CN+, C2, BeO, NH3, CH2, H2O, BH, HF, SiH2, Li2, LiNa, LiBe+, NeH+, and O3

    Journal of Chemical Physics, Vol. 107, Núm. 16, pp. 6306-6320