| 2016 | M. Piris, N. H. March: Chemical and Ionization Potentials: Relation via the Pauli Potential and NOF Theory. In: Int. J. Quantum Chem., 2016, 805-818 |
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| 2016 | I. Mitxelena, M. Piris: Molecular Electric Moments calculated by using Natural Orbital Functional Theory. In: J. Chem. Phys., 2016, 204108 |
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| 2016 | M. Piris, N. H. March: Potential energy curves for P2 and P2+ constructed from a strictly N-representable natural orbital functional. In: Physics and Chemistry of Liquids, 2016, 797 |
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| 2016 | M. Piris, X. Lopez, J. M. Ugalde: The Bond Order of C2 from an Strictly N-Representable Natural Orbital Energy Functional Perspective. In: Chemistry - A European Journal, 2016, 4109 |
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| 2016 | A. Deveson, D. Cremer, G. Frenking, M. Piris, S. Shaik: Why Does C2 Cause so Many Problems?. In: ChemistryViews, 2016, |
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| 2015 | E. Ramos-Cordoba, X. Lopez, M. Piris, E. Matito: H4: A Challenging System For Natural Orbital Functional Approximations. In: J. Chem. Phys., 2015, 164112 |
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| 2015 | Prof. Dr. Mario Piris, Prof. Dr. Norman H. March: Is the Hartree-Fock prediction that the chemical potential μ of non-relativistic neutral atoms is equal to minus the ionization potential I sensitive to electron correlation?. In: Physics and Chemistry of Liquids, 2015, 696-705 |
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| 2015 | M. Piris, N. H. March: Low-lying Isomers of Free-space Halogen Clusters with Tetrahedral and Octahedral Symmetry in Relation to Stable Molecules Such as SF6. In: J. Phys. Chem. A, 2015, 10190 |
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| 2015 | X. Lopez, M. Piris: PNOF5 Calculations Based on the Thermodynamic Fragment Energy Method: CnH2n+2 (n=1,10) and (FH)n (n=1,8) as test cases. In: Theor. Chem. Acc.
, 2015, 151 |
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| 2015 | X. Lopez, M. Piris, F. Ruipérez, J. M. Ugalde: Performance of PNOF6 for Hydrogen Abstraction Reactions. In: J. Phys. Chem. A, 2015, 6981-6988 |
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| 2015 | J. Cioslowski, M. Piris, E. Matito: Robust validation of approximate 1-matrix functionals with few-electron Harmonium atoms. In: J. Chem. Phys., 2015, 214101 |
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| 2014 | M. Piris, F. Ruipérez, J. M. Matxain: Assessment of the second-order perturbative corrections to PNOF5. In: Molecular Physics, 2014, 711-718 |
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| 2014 | Prof. Dr. Mario Piris: Interacting pairs in natural orbital functional theory. In: J. Chem. Phys., 2014, 044107 |
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| 2014 | X. Lopez, M. Piris, M. Nakano, B. Champagne: Natural Orbital Functional Calculations of Molecular Polarizabilities and Second Hyperpolarizabilities. Hydrogen Molecule as a Test Case. In: Journal of Physics B: Atomic, Molecular and Optical PhysicsEmail alert RSS feed, 2014, 015101 |
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| 2014 | Prof. Dr. Mario Piris, Prof. Dr. Jesus Ugalde: Perspective on Natural Orbital Functional Theory. 2014, 1169-1175 |
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| 2014 | E. Ramos-Cordoba, P. Salvador, M. Piris, E. Matito: Two new constraints for the cumulant matrix. In: J. Chem. Phys., 2014, 234101 |
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| 2014 | Prof. Dr. Mario Piris, Prof. Dr. Norman H. March: Weizsäcker inhomogeneity kinetic energy term for the inhomogeneous electron liquid characterizing some thirty homonuclear diatomic molecules at equilibrium and insight into Tellers theorem in Thomas-Fermi statistical theory. In: Physics and Chemistry of Liquids 52, 804 (2014) , 2014, 804-814 |
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| 2013 | Prof. Dr. Mario Piris: A natural orbital functional based on an explicit approach of the two-electron cumulant. In: International Journal of Quantum Chemistry, 2013, 620-630 |
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| 2013 | Prof. Dr. Mario Piris: Bounds on the PNOF5 natural geminal occupation numbers. In: Computational and Theoretical Chemistry, 2013, 123-126 |
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| 2013 | J. M. Matxain, F. Ruipérez, I. Infante, X. Lopez, J. M. Ugalde, G. Merino, M. Piris: Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective. In: The Journal of Chemical Physics, 2013, 151102 |
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| 2013 | J. M. Matxain, F. Ruipérez, M. Piris: Computational Study of Be2 using Piris Natural Orbital Functionals. In: Journal of Molecular Modelling, 2013, 1967-1972 |
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| 2013 | Prof. Dr. Mario Piris: Interpair electron correlation by second-order perturbative corrections to PNOF5. In: The Journal of Chemical Physics, 2013, 064111 |
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| 2013 | E. Jimenez-Izal, J. M. Matxain, M. Piris, J. M. Ugalde: Second-row Transition-Metal Doping of (ZnS)i, i=12,16, Nanoclusters. Structural and Magnetic Properties. In: Computation, 2013, 31-45 |
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| 2013 | M. Piris, J. M. Matxain, X. Lopez: The intrapair electron correlation in natural orbital functional theory. In: The Journal of Chemical Physics, 2013, 234109 |
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| 2013 | F. Ruipérez, M. Piris, J. M. Ugalde, J. M. Matxain: The natural orbital functional theory of the bonding in Cr2, Mo2 and W2. In: Phys. Chem. Chem. Phys., 2013, 2055-2062 |
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| 2013 | M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde: The one-electron picture in the Piris Natural Orbital Functional 5 (PNOF5). In: Theoretical Chemistry Accounts, 2013, 1298 |
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| 2012 | X. Lopez, F. Ruipérez, M. Piris, J. M. Matxain, E. Matito, J. M. Ugalde: Performance of PNOF5 for radical formation reactions: Hydrogen atom abstraction, C-C and O-O homolytic bond cleavage in selected molecules. In: Journal of Chemical Theory and Computation, 2012, 2646-2652 |
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| 2012 | E. Jimenez-Izal, J. M. Matxain, M. Piris, J. M. Ugalde: Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdS. In: Phys. Chem. Chem. Phys., 2012, 9676-9682 |
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| 2012 | J. M. Matxain, M. Piris, J. Uranga, X. Lopez, G. Merino, J. M. Ugalde: The Nature of the Chemical Bonds from PNOF5 calculations. In: ChemPhysChem, 2012, 2297-2303 |
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| 2012 | M. Piris, J. M. Matxain, X. Lopez, J. M. Ugalde: The extended Koopmans theorem: vertical ionization potentials from Natural Orbital Functional Theory. In: The Journal of Chemical Physics, 2012, 174116 |
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| 2012 | J. M. Matxain, M. Piris, J. M. Mercero, X. Lopez, J. M. Ugalde: sp3 hybrid orbitals and ionization energies of methane from PNOF5. In: Chem. Phys. Lett., 2012, 272-274 |
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| 2011 | M. Piris, X. Lopez, F. Ruipérez, J. M. Matxain, J.M. Ugalde: A natural orbital functional for multiconfigurational states. In: The Journal of Chemical Physics, 2011, 164102 |
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| 2011 | X. Lopez, F. Ruipérez, M. Piris, J. M. Matxain, J. M. Ugalde: Diradicals and diradicaloids in Natural Orbital Functional Theory. In: ChemPhysChem, 2011, 1061-1065 |
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| 2011 | J. M. Matxain, M. Piris, F. Ruipérez, X. Lopez, J. M. Ugalde: Homolytic molecular dissociation in natural orbital functional theory. In: Phys. Chem. Chem. Phys., 2011, 20129-20135 |
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| 2011 | X. Lopez, M. Piris, J. M. Matxain, F. Ruipérez, J. M. Ugalde: Natural orbital functional theory and reactivity studies of diradical rearrangements: ethylene torsion as a case study. In: ChemPhysChem, 2011, 1673-1676 |
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| 2011 | E. Jimenez-Izal, J. M. Matxain, M. Piris, J. M. Ugalde: Thermal stability of endohedral first-row transition-metal TM@ZniSi structures, i=12, 16. In: Journal of Physical Chemistry C , 2011, 7829-7835 |
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| 2010 | Mario Piris, Jon M. Matxain, Xabier Lopez, Jesus M. Ugalde: Accurate description of atoms and molecules by natural orbital functional theory. In: Journal of Chemical Physics, 2010, 031103-031106 |
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| 2010 | Jon M. Matxain, Mario Piris, Xabier Lopez, Jesus M. Ugalde: Complete Basis Set Calculations by PNOF3. In: Chemical Physics Letters, 2010, 164-167 |
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| 2010 | Xabier Lopez, Mario Piris, Jon M. Matxain, Jesus M. Ugalde: Performance of PNOF3 for reactivity studies: X[BO] and X[CN] isomerization reactions (X=H,Li) as a case study. In: Phys. Chem. Chem. Phys., 2010, 12931-12934 |
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| 2010 | Elisa Jimenez, Jon M. Matxain, Mario Piris, Jesus M. Ugalde: Structure and stability of the endohedrally doped (X@CdS), X= Na, K, Cl, Br, nanoclusters. In: Journal of Physical Chemistry C, 2010, 2476-2483 |
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| 2010 | Mario Piris, Jon M. Matxain, Xabier Lopez, Jesus M. Ugalde: The role of the positivity N-representability conditions in Natural Orbital Functional Theory. In: The Journal of Chemical Physics, 2010, 111101-111104 |
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| 2009 | Mario Piris, Jesus M. Ugalde: Iterative diagonalization for orbital optimization in the Natural Orbital Functional Theory. In: Journal of Computational Chemistry, 2009, 2078-2086 |
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| 2009 | Jose M. Mercero, Mario Piris, Jon M. Matxain, Xabier Lopez, Jesus M. Ugalde: Sandwich Complexes of the Metalloaromatic eta3Al3R3 Ligand. In: Journal of American Chemical Society, 2009, 6949-6951 |
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| 2009 | Mario Piris, Jon M. Matxain, Xabier Lopez, Jesus M. Ugalde: Spin conserving natural orbital functional theory. In: Journal of Chemical Physics, 2009, 021102-021105 |
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| 2009 | Jon M. Matxain, Mario Piris, Jesus M. Ugalde: Thermally Stable Solids Based on Endohedrally Doped
Inorganic Fullerenes. In: Chemistry - A European Journal, 2009, 5138-5144 |
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| 2008 | Mario Piris, Xabier Lopez and Jesus M. Ugalde: Correlation holes for the helium dimer. In: Journal of Chemical Physics, 2008, 134102-134108 |
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| 2008 | Mario Piris, Xabier Lopez, Jesus M. Ugalde: Electron-pair density relaxation holes. In: Journal of Chemical Physics, 2008, 214105-214111 |
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| 2008 | Jon M. Matxain, Elena Formoso, Jose M. Mercero, Mario Piris, Xabier Lopez, Jesus M. Ugalde
: Magnetic Endohedral Transition-Metal-Doped Semiconduncting-Nanoclusters
. In: Chemistry - A European Journal, 2008, 8547-8554 |
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| 2008 | Mario Piris, Xabier Lopez, Jesus M. Ugalde: Natural orbital functional description of van der Waals interactions: A case study of the effect of the basis set for the helium dimer. In: International Journal of Quantum Chemistry, 2008, 1660-1663 |
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| 2008 | Mario Piris, Jon M. Matxain, Jesus M. Ugalde: Piris natural orbital functional study of the dissociation of the radical helium dimer
. In: Journal of Chemical Physics, 2008, 14108-14113 |
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| 2007 | Mario Piris, Xabier Lopez, Jesus M. Ugalde: Dispersion interactions within the Piris natural orbital functional theory: The helium dimer. In: Journal of Chemical Physics, 2007, 214103-214107 |
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| 2007 | Jon M. Matxain, Leif A. Eriksson, Elena Formoso, Mario Piris, Jesus M. Ugalde Endohedral (X@ZniSi)i=4-160,± Nanoclusters, X = Li, Na, K, Cl, Br. In: Journal of Physical Chemistry C, 2007, 3560-3565 |
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| 2007 | Jon M. Matxain, Mario Piris, Elena Formoso, Jose M. Mercero, Xabier Lopez, Jesus M. Ugalde,: Endohedral Stannaspherenes Mn@Sn12 and its Dimer: Ferromagnetic or Antiferromagnetic?. In: ChemPhysChem, 2007, 2096-2099 |
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| 2007 | Mario Piris: Natural Orbital Functional Theory. In: David A. Mazziotti, Reduced-Density-Matrix Mechanics: With Application to Many-Electron Atoms and Molecules. John Wiley & Sons, Inc, 2007. 385-427 |
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| 2007 | J. M. Matxain, J. M. Mercero, X. Lopez, M. Piris, J. M. Ugalde, J. Poater, E. Matito, M. Solà New Solids Based on B12N12 Fullerenes. In: Journal of Physical Chemistry C, 2007, 13354-13360 |
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| 2006 | Mario Piris: A new approach for the two-electron cumulant in Natural Orbital Functional Theory. In: International Journal of Quantum Chemnistry, 2006, 1093-1104 |
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| 2006 | Pavel Leiva, Mario Piris: Calculation of vertical ionization potentials with the Piris Natural Orbital Functional. In: Journal of Molecular Structure: THEOCHEM, 2006, 45-49 |
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| 2006 | Pavel Leiva, Mario Piris: Description of high-spin restricted open-shells with the Piris Natural Orbital Functional. In: International Journal of Quantum Chemistry, 2006, 1-11 |
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| 2005 | Pavel Leiva, Mario Piris: A natural orbital functional study for the electric response properties of molecules. In: Journal of Theoretical and Computational Chemistry, 2005, 1165-1173 |
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| 2005 | Pavel Leiva, Mario Piris: Assessment of a new approach for the two-electron cumulant in natural orbital functional theory. In: Journal of Chemical Physics, 2005, 214102-214108 |
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| 2005 | Mario Piris, Peter Otto: Natural Orbital Functional for correlation in Polymers. In: International Journal of Quantum Chemistry, 2005, 90-97 |
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| 2005 | Pavel Leiva, Mario Piris: Natural orbital functional theory: Ionization Potentials, Equilibrium Geometries and Vibrational Frequencies. In: Journal of Molecular Structure: THEOCHEM, 2005, 63-67 |
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| 2004 | Peter Otto, Mario Piris, Alberto Martinez, Janos Ladik: Dynamic (hyper)polarizability calculations for polymers with linear and cyclic pi-conjugated elementary cells. In: Synthetic Methals, 2004, 277-280 |
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| 2004 | Mario Piris, Alberto Martinez, Peter Otto: Natural Orbital Functional Approach: Calculation of Dielectric Properties in Molecules. In: International Journal of Quantum Chemistry, 2004, 827-831 |
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| 2004 | Mario Piris: Natural orbital functional theory: Molecules and Polymers. In: Recent Research Developments in Quantum Chemistry, ISBN: 81-7895-139-8, Transworld Research Network., 2004, 43-69 |
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| 2003 | Mario Piris, Peter Otto: One-Particle Density Matrix Functional for Correlation in Molecular Systems. In: International Journal of Quantum Chemistry, 2003, 317-323 |
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