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Papers authored by Mario Piris

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2014 Mario Piris

, Jesus M. Ugalde

Perspective on Natural Orbital Functional Theory

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Eduard Matito, Eloy Ramos-Cordoba, Mario Piris

, Pedro Salvador

New stringent conditions for the cumulant matrix

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2013 Xabier Lopez, Mario Piris

, Masayoshi Nakano, Benoît Champagne

Natural orbital functional calculations of molecular polarizabilities and second hyperpolarizabilities. The hydrogen molecule as a test case

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Elisa Jimenez-Izal, Jon Matxain, Mario Piris

, Jesus Ugalde

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

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Mario Piris

, Fernando Ruipérez, Jon M. Matxain

Assessment of the second-order perturbative corrections to PNOF5

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M. Piris

Interpair electron correlation by second-order perturbative corrections to PNOF5

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Jon M. Matxain, Fernando Ruipérez, Ivan Infante, Xabier Lopez, Jesus M. Ugalde, Gabriel Merino, Mario Piris

Communication: Chemical bonding in carbon dimer isovalent series from the natural orbital functional theory perspective

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Mario Piris

, Jon M. Matxain, Xabier Lopez, Jesus M. Ugalde

The one-electron picture in the Piris natural orbital functional 5 (PNOF5)

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F. Ruipérez, M. Piris

, J. M. Ugalde, J. M. Matxain

The natural orbital functional theory of the bonding in Cr2, Mo2and W2

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M. Piris

, J. M. Matxain, X. Lopez

The intrapair electron correlation in natural orbital functional theory

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M. Piris

Bounds on the PNOF5 natural geminal occupation numbers

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2012 Jon M. Matxain, Fernando Ruipérez, Mario Piris

Computational study of Be2 using Piris natural orbital functionals

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Xabier Lopez, Fernando Ruipérez, Mario Piris

, Jon M. Matxain, Eduard Matito

, Jesus M. Ugalde

Performance of PNOF5 Natural Orbital Functional for Radical Formation Reactions: Hydrogen Atom Abstraction and C–C and O–O Homolytic Bond Cleavage in Selected Molecules

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Jon M. Matxain, Mario Piris

, Jon Uranga, Xabier Lopez, Gabriel Merino, Jesus M. Ugalde

The Nature of Chemical Bonds from PNOF5 Calculations

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Mario Piris

, Jon M. Matxain, Xabier Lopez, Jesus M. Ugalde

The extended Koopmans’ theorem: Vertical ionization potentials from natural orbital functional theory

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Jon M. Matxain, Mario Piris

, Jose M. Mercero, Xabier Lopez, Jesus M. Ugalde

sp3 Hybrid orbitals and ionization energies of methane from PNOF5

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Mario Piris

A natural orbital functional based on an explicit approach of the two‐electron cumulant

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Elisa Jimenez-Izal, Jon M. Matxain, Mario Piris

, Jesus M. Ugalde

Self-assembling endohedrally doped CdS nanoclusters: new porous solid phases of CdS

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2011 Xabier Lopez, Mario Piris

, Jon M. Matxain, Fernando Ruipérez, Jesus M. Ugalde

Natural Orbital Functional Theory and Reactivity Studies of Diradical Rearrangements: Ethylene Torsion as a Case Study

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Xabier Lopez, Fernando Ruipérez, Mario Piris

, Jon M. Matxain, Jesus M. Ugalde

Diradicals and Diradicaloids in Natural Orbital Functional Theory

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Papers authored by Mario Piris