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Spin-state transition and spin-polaron physics in cobalt oxide perovskites: ab initio approach based on quantum chemical methods

New journal of physics, 2009-02, Vol.11 (2), p.023023

2009

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Structure, energetics and thermodynamics of copper–vacancy clusters in bcc-Fe: An atomistic study

Journal of nuclear materials, 2011-07, Vol.414 (2), p.161-168

2011

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Localization of Wannier functions for entangled energy bands

Physical review. B, Condensed matter and materials physics, 2005-03, Vol.71 (12), p.125116.1-125116.8, Article 125116

2005

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Electronic structure of benzene adsorbed on single-domain Si(001)-(2×1): A combined experimental and theoretical study

The Journal of chemical physics, 1998-04, Vol.108 (13), p.5554-5564

1998

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On the formation of mixed vacancy-copper clusters in neutron-irradiated Fe-Cu alloys

Journal of physics. Conference series, 2010-10, Vol.247 (1), p.012011

2010

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Geometrical structure of benzene absorbed on Si(001)

Surface science, 1998-07, Vol.409 (2), p.213-228

1998

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Multireference configuration interaction treatment of excited-state electron correlation in periodic systems: the band structure of trans-polyacetylene

Chemical physics letters, 2004-11, Vol.399 (1), p.57-61

2004

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Density functional investigation of the geometric and electronic structure of ethylene adsorbed on Si(001)

The Journal of chemical physics, 1998-06, Vol.108 (23), p.9868-9876

1998

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Implementation of a quantum mechanics/molecular mechanics approach in the parallel density functional program ParaGauss and applications to model copper thiolate clusters

Theoretical chemistry accounts, 2003-07, Vol.109 (6), p.285-297

2003

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Charge separation and covalent bonding in metal oxide surfaces: A local density functional study on the MgO(001) surface

The Journal of chemical physics, 1994-05, Vol.100 (9), p.6826-6836

1994

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Unrestricted Hartree-Fock treatment of paramagnetic defect centers in non-magnetic crystals VI

Computer physics communications, 1996-08, Vol.96 (2), p.152-166

1996

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Electronic structure of a catalyst poison: Br/Pt(110)

Surface science, 2000-05, Vol.454, p.88-93

2000

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Correlation between chemical properties and electronic structure of pseudomorphic Cu monolayers on Ni(1 1 1) and Ru(0 0 0 1)

Surface science, 2001-04, Vol.477 (2), p.113-125

2001

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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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Quantum chemical ab initio calculations of correlation effects in complex polymers: poly(para-phenylene)

The Journal of chemical physics, 2004-06, Vol.120 (24), p.11910-11918

2004

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Ab initio Green's function formalism for band structures

Physical review. B, Condensed matter and materials physics, 2005-11, Vol.72 (19), p.195107.1-195107.18, Article 195107

2005

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Cluster embedding in an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001)

The Journal of chemical physics, 2001-11, Vol.115 (17), p.8157-8171

2001

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X-ray emission spectroscopy of NO adsorbates on Ru(001)

Surface science, 2000-03, Vol.448 (2), p.164-178

2000

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Elastic Polarizable Environment Cluster Embedding Approach for Covalent Oxides and Zeolites Based on a Density Functional Method

The journal of physical chemistry. B, 2003-03, Vol.107 (10), p.2228-2241

2003

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Interpretation of x-ray emission spectra: NO adsorbed on Ru(001)

The Journal of chemical physics, 1999-09, Vol.111 (10), p.4704-4713

1999

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Electronic properties of a pseudomorphic Cu-layer on Ni(111)

Applied surface science, 1999-04, Vol.142 (1), p.18-22

1999

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Embedded-cluster approach to the study of catalytic reactions in zeolite cavities

International journal of quantum chemistry, 1995-02, Vol.56 (S29), p.221-234

1995

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Identification of a vibrational Stark shift within an adsorbate layer : NH3 on Ru(001)

Surface science, 1999-06, Vol.430 (1-3), p.L558-L564

1999

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Embedded-cluster study of core-level binding energies of magnesium and alkali impurities at the surface of MgO

Surface science, 1997-03, Vol.373 (2), p.393-408

1997

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Comparison of three quantum chemical ab initio methods for band structure calculations: the hydrogen fluoride chain

Journal of physics. Conference series, 2008-06, Vol.117 (1), p.012006

2008

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Spin-state transition and spin-polaron physics in cobalt oxide perovskites: ab initio approach based on quantum chemical methods

Structure, energetics and thermodynamics of copper–vacancy clusters in bcc-Fe: An atomistic study

Localization of Wannier functions for entangled energy bands

Electronic structure of benzene adsorbed on single-domain Si(001)-(2×1): A combined experimental and theoretical study

On the formation of mixed vacancy-copper clusters in neutron-irradiated Fe-Cu alloys

Geometrical structure of benzene absorbed on Si(001)

Multireference configuration interaction treatment of excited-state electron correlation in periodic systems: the band structure of trans-polyacetylene

Density functional investigation of the geometric and electronic structure of ethylene adsorbed on Si(001)

Implementation of a quantum mechanics/molecular mechanics approach in the parallel density functional program ParaGauss and applications to model copper thiolate clusters

Charge separation and covalent bonding in metal oxide surfaces: A local density functional study on the MgO(001) surface

Unrestricted Hartree-Fock treatment of paramagnetic defect centers in non-magnetic crystals VI

Electronic structure of a catalyst poison: Br/Pt(110)

Correlation between chemical properties and electronic structure of pseudomorphic Cu monolayers on Ni(1 1 1) and Ru(0 0 0 1)

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

Quantum chemical ab initio calculations of correlation effects in complex polymers: poly(para-phenylene)

Ab initio Green's function formalism for band structures

Cluster embedding in an elastic polarizable environment: Density functional study of Pd atoms adsorbed at oxygen vacancies of MgO(001)

X-ray emission spectroscopy of NO adsorbates on Ru(001)

Elastic Polarizable Environment Cluster Embedding Approach for Covalent Oxides and Zeolites Based on a Density Functional Method

Interpretation of x-ray emission spectra: NO adsorbed on Ru(001)

Electronic properties of a pseudomorphic Cu-layer on Ni(111)

Embedded-cluster approach to the study of catalytic reactions in zeolite cavities

Identification of a vibrational Stark shift within an adsorbate layer : NH3 on Ru(001)

Embedded-cluster study of core-level binding energies of magnesium and alkali impurities at the surface of MgO

Comparison of three quantum chemical ab initio methods for band structure calculations: the hydrogen fluoride chain

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