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Journal of Chemical Theory and Computation|November 24, 2015
Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C-C and O-O Homolytic Bond Cleavage in Selected MoleculesXabier Lopez, Fernando Ruipérez, Mario Piris, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|August 1, 2008
Magnetic endohedral transition-metal-doped semiconducting-nanoclustersJon M Matxain, Elena Formoso, Jose M Mercero, et al.The Journal of Chemical Physics|April 26, 2013
Communication: chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspectiveJon M Matxain, Fernando Ruipérez, Ivan Infante, et al.The Journal of Chemical Physics|July 30, 2005
Non-Born-Oppenheimer treatment of the H2 Hookean moleculeEduardo V Ludeña, Xabier Lopez, Jesus M UgaldeJournal of Inorganic Biochemistry|February 4, 2006
A study of the coordination shell of aluminum(III) and magnesium(II) in model protein environments: thermodynamics of the complex formation and metal exchange reactionsElixabete Rezabal, Jose M Mercero, Xabier Lopez, et al.Journal of Inorganic Biochemistry|July 31, 2007
A theoretical study of the principles regulating the specificity for Al(III) against Mg(II) in protein cavitiesElixabete Rezabal, Jose M Mercero, Xabier Lopez, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|August 23, 2007
Protein side chains facilitate Mg/Al exchange in model protein binding sitesElixabete Rezabal, Jose M Mercero, Xabier Lopez, 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|November 2, 2015
H4: A challenging system for natural orbital functional approximationsEloy Ramos-Cordoba, Xabier Lopez, Mario Piris, et al.Physical Chemistry Chemical Physics : PCCP|July 22, 2017
Photosensitization mechanism of Cu(ii) porphyrinsJon Uranga, Jon M Matxain, Xabier Lopez, et al.Pageof 18