Second-Row Transition-Metal Doping of (ZniSi), i = 12, 16 Nanoclusters: Structural and Magnetic Properties

Autor: Elisa Jimenez-Izal, Jon M. Matxain, Mario Piris, Jesus M. Ugalde

Publikováno v: Computation, Vol 1, Iss 3, Pp 31-45 (2013)

TM@ZniSi nanoclusters have been characterized by means of the Density Functional Theory, in which Transition Metal (TM) stands from Y to Cd, and i = 12 and 16. These two nanoclusters have been chosen owing to their highly spheroidal shape which allow

Externí odkaz: https://doaj.org/article/99eb44563e4d4cceb887cea0a1ab8abc

Benchmarking GNOF against FCI in challenging systems in one, two, and three dimensions

Autor: Mario Piris, ION MITXELENA

Publikováno v: The Journal of chemical physics. 156(21)

This work assess the reliability of the recently proposed [Phys. Rev. Lett. 127, 233001, 2021] global natural orbital functional (GNOF) in the treatment of the strong electron correlation regime. We first use an H10 benchmark set of four hydrogen mod

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e1d8a8cb388036f4c69ae929a03b1f42
https://pubmed.ncbi.nlm.nih.gov/35676141

Outstanding Improvement in Removing the Delocalization Error by Global Natural Orbital Functional

Autor: Mario Piris, Juan Felipe Huan Lew-Yee, Jorge Martín del Campo

This work assesses the performance of the recently proposed global natural orbital functional (GNOF) against the charge delocalization error. GNOF provides a good balance between static and dynamic electronic correlation leading to accurate total ene

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c3ee77d301ed3c3cc7b1327118283c86

Coupling Natural Orbital Functional Theory and Many-Body Perturbation Theory by Using Nondynamically Correlated Canonical Orbitals

Autor: Fabien Bruneval, Ion Mitxelena, Mario Piris, Mauricio Rodríguez-Mayorga

Publikováno v: Rodríguez-Mayorga, M, Mitxelena, I, Bruneval, F & Piris, M 2021, ' Coupling Natural Orbital Functional Theory and Many-Body Perturbation Theory by Using Nondynamically Correlated Canonical Orbitals ', Journal of chemical theory and computation, vol. 17, no. 12, pp. 7562-7574 . https://doi.org/10.1021/acs.jctc.1c00858
Journal of chemical theory and computation, 17(12), 7562-7574. American Chemical Society
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (12), pp.7562. ⟨10.1021/acs.jctc.1c00858⟩
Journal of Chemical Theory and Computation, 2021, 17 (12), pp.7562. ⟨10.1021/acs.jctc.1c00858⟩

International audience; We develop a new family of electronic structuremethods for capturing at the same time thedynamic and non-dynamic correlation effects.We combine natural orbital functional theory(NOFT) and many-body perturbation theory(MBPT) th

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3748d907c234437ca35371f0762e287d
https://pubmed.ncbi.nlm.nih.gov/34806362

Chemical reactivity studies by the natural orbital functional second-order Møller–Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation

Autor: Mario Piris, Jose M. Mercero, Jesus M. Ugalde

Publikováno v: Theoretical Chemistry Accounts. 140

The reliability of the recently proposed natural orbital functional supplemented with second-order Moller–Plesset calculations (NOF-MP2) has been assessed for the mechanistic studies of elementary reactions of transition metal compounds by investig

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ae565637056321942db10851701f7bb5
https://doi.org/10.1007/s00214-021-02775-4