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The Journal of Chemical Physics|May 22, 2024
Assessing the global natural orbital functional approximation on model systems with strong correlationIon Mitxelena, Mario PirisThe Journal of Chemical Physics|January 9, 2017
Analytic gradients for natural orbital functional theoryIon Mitxelena, Mario PirisThe Journal of Chemical Physics|June 8, 2022
Benchmarking GNOF against FCI in challenging systems in one, two, and three dimensionsIon Mitxelena, Mario PirisJournal of Physics. Condensed Matter : an Institute of Physics Journal|January 18, 2020
An efficient method for strongly correlated electrons in one dimensionIon Mitxelena, Mario PirisInorganic Chemistry|September 8, 2011
Electronic structure and bonding in heteronuclear dimers of V, Cr, Mo, and W: a CASSCF/CASPT2 studyFernando Ruipérez, Jesus M Ugalde, Ivan InfanteJournal of Computational Chemistry|July 11, 2012
Electron-pair density decomposition for core-valence separable systemsJian Wang, Yu Wang, Jesus M UgaldeJournal of Chemical Theory and Computation|November 19, 2015
Benchmark Assessment of Density Functional Methods on Group II-VI MX (M = Zn, Cd; X = S, Se, Te) Quantum DotsJon M Azpiroz, Jesus M Ugalde, Ivan InfanteThe Journal of Chemical Physics|February 16, 2024
Time evolution of natural orbitals in ab initio molecular dynamicsAlejandro Rivero Santamaría, Mario PirisChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|September 11, 2010
Quantum chemical study of the reaction between Ni+ and H2SOier Lakuntza, Jon M Matxain, Jesus M UgaldePhysical Review. E, Statistical, Nonlinear, and Soft Matter Physics|September 21, 2002
Atomic charge states in a weakly coupled plasma environmentIñaki Silanes, Jose M Mercero, Jesus M UgaldePageof 18