Publicaciones (113) Publicaciones de JOSE SANCHEZ MARIN

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. Bending Carbon Nanoforms for Supramolecular Recognition: A Topological Study on Hemifullerene-Based Aggregates

    Journal of Physical Chemistry A, Vol. 122, Núm. 4, pp. 1124-1137

  2. 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

  3. Nitrogen gas on graphene: Pairwise interaction potentials

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

  4. 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. 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

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

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

2012

  1. Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones

    Journal of Chemical Physics, Vol. 137, Núm. 10

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

  2. Electronic spectrum of F2CO: Theoretical calculations of vertical excitation energies and intensities

    Theoretical Chemistry Accounts, Vol. 129, Núm. 1, pp. 53-61

  3. The electronic spectrum of SiH 4: Jahn-Teller Rydberg series

    Journal of Chemical Physics, Vol. 135, Núm. 21

2010

  1. A theoretical study of the rotational structure of the ε(0,0) band of NO

    International Journal of Quantum Chemistry, Vol. 110, Núm. 3, pp. 505-512

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

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

  3. High-Spin states in tetrahedral X4 Clusters (X = H, Li, Na, K)

    International Journal of Quantum Chemistry, Vol. 110, Núm. 4, pp. 874-884

2009

  1. How nitrogen modifies the nuclear magnetic shielding in tetraazanaphthalenes

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