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

Xabier Lopez; Mario Piris; Jon M. Matxain; Fernando Ruipérez; Jesus M. Ugalde

doi:10.1002/cphc.201100190

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

ChemPhysChem ◽

10.1002/cphc.201100190 ◽

2011 ◽

Vol 12 (9) ◽

pp. 1673-1676 ◽

Cited By ~ 19

Author(s):

Xabier Lopez ◽

Mario Piris ◽

Jon M. Matxain ◽

Fernando Ruipérez ◽

Jesus M. Ugalde

Keyword(s):

Natural Orbital ◽

Functional Theory ◽

Natural Orbital Functional Theory

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Assessment of a new approach for the two-electron cumulant in natural-orbital-functional theory

The Journal of Chemical Physics ◽

10.1063/1.2135289 ◽

2005 ◽

Vol 123 (21) ◽

pp. 214102 ◽

Cited By ~ 48

Author(s):

P. Leiva ◽

M. Piris

Keyword(s):

Natural Orbital ◽

Functional Theory ◽

New Approach ◽

Natural Orbital Functional Theory

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Coupling Natural Orbital Functional Theory and Many-Body Perturbation Theory by Using Nondynamically Correlated Canonical Orbitals

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00858 ◽

2021 ◽

Author(s):

Mauricio Rodríguez-Mayorga ◽

Ion Mitxelena ◽

Fabien Bruneval ◽

Mario Piris

Keyword(s):

Perturbation Theory ◽

Natural Orbital ◽

Many Body ◽

Functional Theory ◽

Many Body Perturbation Theory ◽

Natural Orbital Functional Theory

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Homolytic molecular dissociation in natural orbital functional theory

Physical Chemistry Chemical Physics ◽

10.1039/c1cp21696a ◽

2011 ◽

Vol 13 (45) ◽

pp. 20129 ◽

Cited By ~ 29

Author(s):

J. M. Matxain ◽

M. Piris ◽

F. Ruipérez ◽

X. Lopez ◽

J. M. Ugalde

Keyword(s):

Natural Orbital ◽

Molecular Dissociation ◽

Functional Theory ◽

Natural Orbital Functional Theory

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Natural excitation orbitals from linear response theories: Time-dependent density functional theory, time-dependent Hartree-Fock, and time-dependent natural orbital functional theory

The Journal of Chemical Physics ◽

10.1063/1.4974327 ◽

2017 ◽

Vol 146 (4) ◽

pp. 044119 ◽

Cited By ~ 7

Author(s):

R. van Meer ◽

O. V. Gritsenko ◽

E. J. Baerends

Keyword(s):

Density Functional Theory ◽

Linear Response ◽

Density Functional ◽

Time Dependent ◽

Natural Orbital ◽

Functional Theory ◽

Hartree Fock ◽

Natural Orbital Functional Theory ◽

Dependent Density

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N-representability and variational stability in natural orbital functional theory

The Journal of Chemical Physics ◽

10.1063/1.1574787 ◽

2003 ◽

Vol 118 (24) ◽

pp. 10835-10846 ◽

Cited By ~ 42

Author(s):

John M. Herbert ◽

John E. Harriman

Keyword(s):

Natural Orbital ◽

Functional Theory ◽

Variational Stability ◽

Natural Orbital Functional Theory

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The intrapair electron correlation in natural orbital functional theory

The Journal of Chemical Physics ◽

10.1063/1.4844075 ◽

2013 ◽

Vol 139 (23) ◽

pp. 234109 ◽

Cited By ~ 40

Author(s):

M. Piris ◽

J. M. Matxain ◽

X. Lopez

Keyword(s):

Electron Correlation ◽

Natural Orbital ◽

Functional Theory ◽

Natural Orbital Functional Theory

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Communications: Accurate description of atoms and molecules by natural orbital functional theory

The Journal of Chemical Physics ◽

10.1063/1.3298694 ◽

2010 ◽

Vol 132 (3) ◽

pp. 031103 ◽

Cited By ~ 53

Author(s):

M. Piris ◽

J. M. Matxain ◽

X. Lopez ◽

J. M. Ugalde

Keyword(s):

Accurate Description ◽

Natural Orbital ◽

Functional Theory ◽

Atoms And Molecules ◽

Natural Orbital Functional Theory

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Natural orbital functional theory and pairing correlation effects in electron momentum density

Low Temperature Physics ◽

10.1063/1.4869587 ◽

2014 ◽

Vol 40 (4) ◽

pp. 318-322 ◽

Cited By ~ 4

Author(s):

B. Barbiellini

Keyword(s):

Momentum Density ◽

Pairing Correlation ◽

Correlation Effects ◽

Natural Orbital ◽

Functional Theory ◽

Electron Momentum ◽

Electron Momentum Density ◽

Natural Orbital Functional Theory

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Analytic gradients for spin multiplets in natural orbital functional theory

The Journal of Chemical Physics ◽

10.1063/5.0012897 ◽

2020 ◽

Vol 153 (4) ◽

pp. 044101 ◽

Cited By ~ 2

Author(s):

Ion Mitxelena ◽

Mario Piris

Keyword(s):

Natural Orbital ◽

Functional Theory ◽

Natural Orbital Functional Theory

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

The Journal of Chemical Physics ◽

10.1063/1.4709769 ◽

2012 ◽

Vol 136 (17) ◽

pp. 174116 ◽

Cited By ~ 30

Author(s):

Mario Piris ◽

Jon M. Matxain ◽

Xabier Lopez ◽

Jesus M. Ugalde

Keyword(s):

Ionization Potentials ◽

Natural Orbital ◽

Functional Theory ◽

Koopmans Theorem ◽

Vertical Ionization Potentials ◽

Natural Orbital Functional Theory

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