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The Journal of Chemical Physics|May 16, 2012
The extended Koopmans' theorem: vertical ionization potentials from natural orbital functional theoryMario Piris, Jon M Matxain, Xabier Lopez, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|April 2, 2009
Thermally stable solids based on endohedrally doped ZnS clustersJon M Matxain, Mario Piris, Xabier Lopez, et al.Journal of Chemical Theory and Computation|April 3, 2024
Spurious Oscillations Caused by Density Functional Approximations: Who is to Blame? Exchange or Correlation?Sebastian P Sitkiewicz, Rubén R Ferradás, Eloy Ramos-Cordoba, et al.The Journal of Physical Chemistry. A|June 25, 2011
Ab initio design of chelating ligands relevant to Alzheimer's disease: influence of metalloaromaticityAlbert Rimola, Jorge Alí-Torres, Cristina Rodríguez-Rodríguez, et al.Journal of Chemical Theory and Computation|December 1, 2015
Scalar and Spin-Orbit Relativistic Corrections to the NICS and the Induced Magnetic Field: The case of the E12(2-) Spherenes (E = Ge, Sn, Pb)Abril Carolina Castro, Edison Osorio, J Oscar C Jiménez-Halla, et al.Physical Chemistry Chemical Physics : PCCP|April 10, 2024
Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effectsSílvia Escayola, Elisa Jimenez-Izal, Eduard Matito, et al.Physical Chemistry Chemical Physics : PCCP|July 18, 2020
Performance of DFT functionals for calculating the second-order nonlinear optical properties of dipolar merocyaninesLaurie Lescos, Sebastian P Sitkiewicz, Pierre Beaujean, et al.Physical Chemistry Chemical Physics : PCCP|June 12, 2012
Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdSElisa Jimenez-Izal, Jon M Matxain, Mario Piris, et al.The Journal of Chemical Physics|March 1, 2023
Outstanding improvement in removing the delocalization error by global natural orbital functionalJuan Felipe Huan Lew-Yee, Mario Piris, Jorge M Del CampoThe Journal of Chemical Physics|February 16, 2021
Resolution of the identity approximation applied to PNOF correlation calculationsJuan Felipe Huan Lew-Yee, Mario Piris, Jorge M Del CampoPageof 19