ALFREDO
SANCHEZ DE MERAS
CATEDRÁTICO/A DE UNIVERSIDAD
JOSE
SANCHEZ MARIN
CATEDRÁTICO/A DE UNIVERSIDAD
Publicaciones en las que colabora con JOSE SANCHEZ MARIN (27)
2023
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Development of accurate potentials for the physisorption of water on graphene
Journal of Chemical Physics, Vol. 158, Núm. 2
2021
2019
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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
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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
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Nitrogen gas on graphene: Pairwise interaction potentials
Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
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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
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Modelization of the H 2 adsorption on graphene and molecular dynamics simulation
Theoretical Chemistry Accounts, Vol. 136, Núm. 8
2016
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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
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Calculation of excitation energies from the CC2 linear response theory using Cholesky decomposition
Journal of Chemical Physics, Vol. 140, Núm. 10
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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
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Electronic spectrum of F2CO: Theoretical calculations of vertical excitation energies and intensities
Theoretical Chemistry Accounts, Vol. 129, Núm. 1, pp. 53-61
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The electronic spectrum of SiH 4: Jahn-Teller Rydberg series
Journal of Chemical Physics, Vol. 135, Núm. 21
2010
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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
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How nitrogen modifies the nuclear magnetic shielding in tetraazanaphthalenes
Physical Chemistry Chemical Physics, Vol. 11, Núm. 21, pp. 4278-4285
2008
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Density-functional and electron correlated study of five linear birefringences-Kerr, Cotton-Mouton, Buckingham, Jones and magnetoelectric-in gaseous benzene
Journal of Chemical Physics
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Electronic structure of the ground and excited states of β-carboline
ChemPhysChem, Vol. 9, Núm. 6, pp. 896-901
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Low-lying rydberg states of HCl
Journal of Physical Chemistry A, Vol. 112, Núm. 14, pp. 3275-3280
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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
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Excitation energies and photoabsorption oscillator strengths of the rydberg series in CF3Cl. A linear response and quantum defect study
Journal of Physical Chemistry A, Vol. 111, Núm. 17, pp. 3321-3325
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Vertical excitation energies to valence states of DMS and DMSO
Theoretical Chemistry Accounts, Vol. 118, Núm. 3, pp. 527-531