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Cationic and anionic vacancies on the NiO(100) surface: DFT + U and hybrid functional density functional theory calculations

The Journal of chemical physics, 2007-11, Vol.127 (17), p.174711-174711-8

2007

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DFT and Local-MP2 Periodic Study of the Structure and Stability of Two Proton-Ordered Polymorphs of Ice

The journal of physical chemistry. B, 2009-02, Vol.113 (8), p.2347-2354

2009

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Periodic density functional theory and local-MP2 study of the librational modes of Ice XI

The Journal of chemical physics, 2009-02, Vol.130 (7), p.074505-074505-9

2009

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Normal Vibrational Analysis of a trans-Planar Syndiotactic Polystyrene Chain

The journal of physical chemistry. B, 2007-06, Vol.111 (23), p.6327-6335

2007

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Beyond a Hartree–Fock description of crystalline solids: the case of lithium hydride

Theoretical chemistry accounts, 2007-05, Vol.117 (5-6), p.781-791

2007

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The oxygen vacancy at the surface and in bulk MgO: An embedded-cluster study

The Journal of chemical physics, 1997-12, Vol.107 (22), p.9645-9658

1997

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Theoretical characterization of divacancies at the surface and in bulk MgO

The Journal of chemical physics, 1998-12, Vol.109 (24), p.10984-10995

1998

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CRYSCOR: a program for the post-Hartree-Fock treatment of periodic systems

Physical chemistry chemical physics : PCCP, 2012-06, Vol.14 (21), p.7615-7628

2012

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Evaluation of the electron momentum density of crystalline systems from ab initio linear combination of atomic orbitals calculations

Journal of computational chemistry, 2012-03, Vol.33 (8), p.822-831

2012

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Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications

Journal of computational chemistry, 2008-10, Vol.29 (13), p.2113-2124

2008

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Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms

Physical review. B, Condensed matter and materials physics, 2007-08, Vol.76 (7), Article 075101

2007

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Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH

The Journal of chemical physics, 2011-06, Vol.134 (21), p.214105-214105-6

2011

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Proton-ordered ice structures at zero pressure. A quantum-mechanical investigation

Chemical physics letters, 1996-05, Vol.253 (3), p.201-208

1996

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Nuclear motion effects on the density matrix of crystals: an ab initio Monte Carlo harmonic approach

The Journal of chemical physics, 2012-07, Vol.137 (4), p.044114-044114

2012

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Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code

Zeitschrift für physikalische Chemie (Neue Folge), 2010-04, Vol.224 (3), p.441-454

2010

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Reactivity of the non stoichiometric Ni3O4 phase supported at the Pd(100) surface : interaction with Au and other transition metal atoms

Physical chemistry chemical physics : PCCP, 2008-03, Vol.10 (10), p.1463-1470

2008

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Electron correlation decides the stability of cubic versus hexagonal boron nitride

Physical review. B, Condensed matter and materials physics, 2011-01, Vol.83 (3), Article 035117

2011

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Evidence of instantaneous electron correlation from Compton profiles of crystalline silicon

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (3), p.933-936

2011

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Local MP2 periodic study of rare-gas crystals

Chemical physics letters, 2009-01, Vol.467 (4), p.294-298

2009

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Water dissociation at MgO sub-monolayers on silver : a periodic model study

Physical chemistry chemical physics : PCCP, 2007-01, Vol.9 (19), p.2350-2354

2007

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Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods

Theoretical chemistry accounts, 2006-09, Vol.116 (4-5), p.726-733

2006

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Periodic local-MP2 computational study of crystalline neon

Physical chemistry chemical physics : PCCP, 2009-01, Vol.11 (3), p.586-592

2009

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An ab Initio Periodic Study of NiO Supported at the Pd(100) Surface. Part 1: The Perfect Epitaxial Monolayer

The journal of physical chemistry. B, 2006-04, Vol.110 (15), p.7909-7917

2006

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Theoretical Study of Molecular Hydrogen Adsorption in Mg-Exchanged Chabazite

Journal of physical chemistry. C, 2007-02, Vol.111 (5), p.1871-1873

2007

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Cryscor: a program for the post-HartreeFock treatment of periodic systemsElectronic supplementary information (ESI) available. See DOI: 10.1039/c2cp23927b

2012-05

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Cationic and anionic vacancies on the NiO(100) surface: DFT + U and hybrid functional density functional theory calculations

DFT and Local-MP2 Periodic Study of the Structure and Stability of Two Proton-Ordered Polymorphs of Ice

Periodic density functional theory and local-MP2 study of the librational modes of Ice XI

Normal Vibrational Analysis of a trans-Planar Syndiotactic Polystyrene Chain

Beyond a Hartree–Fock description of crystalline solids: the case of lithium hydride

The oxygen vacancy at the surface and in bulk MgO: An embedded-cluster study

Theoretical characterization of divacancies at the surface and in bulk MgO

CRYSCOR: a program for the post-Hartree-Fock treatment of periodic systems

Evaluation of the electron momentum density of crystalline systems from ab initio linear combination of atomic orbitals calculations

Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications

Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms

Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH

Proton-ordered ice structures at zero pressure. A quantum-mechanical investigation

Nuclear motion effects on the density matrix of crystals: an ab initio Monte Carlo harmonic approach

Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code

Reactivity of the non stoichiometric Ni3O4 phase supported at the Pd(100) surface : interaction with Au and other transition metal atoms

Electron correlation decides the stability of cubic versus hexagonal boron nitride

Evidence of instantaneous electron correlation from Compton profiles of crystalline silicon

Local MP2 periodic study of rare-gas crystals

Water dissociation at MgO sub-monolayers on silver : a periodic model study

Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods

Periodic local-MP2 computational study of crystalline neon

An ab Initio Periodic Study of NiO Supported at the Pd(100) Surface. Part 1: The Perfect Epitaxial Monolayer

Theoretical Study of Molecular Hydrogen Adsorption in Mg-Exchanged Chabazite

Cryscor: a program for the post-HartreeFock treatment of periodic systemsElectronic supplementary information (ESI) available. See DOI: 10.1039/c2cp23927b

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