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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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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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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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Frozen local hole approximation

The Journal of chemical physics, 2006-06, Vol.124 (21), p.214101-214101-8

2006

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Theoretical study of the adsorption of urea related species on Pt(1 0 0) electrodes

Surface science, 2001-01, Vol.471 (1), p.151-162

2001

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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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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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Cluster Dynamics Study of Neutron Irradiation Induced Defects in Fe-12.5at%Cr Alloy

Solid state phenomena, 2011, Vol.172-174, p.449-457

2011

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Soft symmetry selection rules in photoemission spectroscopy: The (1×2) phase of hydrogen adsorbed on Ni(110)

The Journal of chemical physics, 1999-04, Vol.110 (15), p.7449-7456

Birkenheuer, Uwe

1999

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Ab initio incremental correlation treatment with non-orthogonal localized orbitals

Physical chemistry chemical physics : PCCP, 2003-12, Vol.5 (24), p.5523-5529

2003

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Model density approach to the Kohn-Sham problem: Efficient extension of the density fitting technique

International journal of quantum chemistry, 2005, Vol.102 (5), p.743-761

2005

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Cluster Dynamics Simulation of Reactor Pressure Vessel Steels under Irradiation

Diffusion and defect data. Solid state data. Pt. A, Defect and diffusion forum, 2008-04, Vol.277, p.75-80

2008

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Dinitrogen as probe molecule of alkali-exchanged zeolites: A density functional study

Journal of molecular catalysis. A, Chemical, 2000-11, Vol.162 (1), p.135-145

2000

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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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The vibrational structure of benzene adsorbed on Si(001)

The Journal of chemical physics, 2000-02, Vol.112 (5), p.2498-2506

2000

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On cluster embedding schemes based on orbital space partitioning

The Journal of chemical physics, 1997-04, Vol.106 (14), p.6020-6030

1997

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Density functional embedded cluster calculations on Lewis acid centers of the α-Al2O3(0001) surface: Adsorption of a CO probe

International journal of quantum chemistry, 2002-10, Vol.90 (1), p.386-402

2002

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Extracting convergent surface formation energies from slab calculations

Journal of physics. Condensed matter, 1998-02, Vol.10 (4), p.893-894

1998

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A strictly variational procedure for cluster embedding based on the extended subspace approach

The Journal of chemical physics, 1998-08, Vol.109 (6), p.2056-2064

1998

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Flux dependence of cluster formation in neutron irradiated weld material - small-angle neutron scattering experiments and rate theory simulation

2008 IEEE Nuclear Science Symposium Conference Record, 2008, p.2634-2638

2008

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Dinitrogen as probe molecule of alkali-exchanged zeolites

Journal of molecular catalysis. A, Chemical, 2000-11, Vol.162 (1-2), p.135-145

2000

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Analytical evaluation of pseudopotential matrix elements with Gaussian-type solid harmonics of arbitrary angular momentum

International journal of quantum chemistry, 2000, Vol.79 (4), p.209-221

2000

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Density functional embedded cluster calculations on Lewis acid centers of the α‐Al 2 O 3 (0001) surface: Adsorption of a CO probe

International journal of quantum chemistry, 2002-01, Vol.90 (1), p.386-402

2002

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

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

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

Frozen local hole approximation

Theoretical study of the adsorption of urea related species on Pt(1 0 0) electrodes

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)

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

Cluster Dynamics Study of Neutron Irradiation Induced Defects in Fe-12.5at%Cr Alloy

Soft symmetry selection rules in photoemission spectroscopy: The (1×2) phase of hydrogen adsorbed on Ni(110)

Ab initio incremental correlation treatment with non-orthogonal localized orbitals

Model density approach to the Kohn-Sham problem: Efficient extension of the density fitting technique

Cluster Dynamics Simulation of Reactor Pressure Vessel Steels under Irradiation

Dinitrogen as probe molecule of alkali-exchanged zeolites: A density functional study

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

The vibrational structure of benzene adsorbed on Si(001)

On cluster embedding schemes based on orbital space partitioning

Density functional embedded cluster calculations on Lewis acid centers of the α-Al2O3(0001) surface: Adsorption of a CO probe

Extracting convergent surface formation energies from slab calculations

A strictly variational procedure for cluster embedding based on the extended subspace approach

Flux dependence of cluster formation in neutron irradiated weld material - small-angle neutron scattering experiments and rate theory simulation

Dinitrogen as probe molecule of alkali-exchanged zeolites

Analytical evaluation of pseudopotential matrix elements with Gaussian-type solid harmonics of arbitrary angular momentum

Density functional embedded cluster calculations on Lewis acid centers of the α‐Al 2 O 3 (0001) surface: Adsorption of a CO probe

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