UB Paderborn / Katalog / Suche / in CDI

First principles analysis of the stability and diffusion of oxygen vacancies in metal oxides

Physical review letters, 2004-11, Vol.93 (22), p.225502.1-225502.4, Article 225502

2004

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Electronic-structure-based material descriptors: (in)dependence on self-interaction and Hartree-Fock exchange

Chemical communications (Cambridge, England), 2015-04, Vol.51 (26), p.5602-5605

2015

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A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides

The Journal of chemical physics, 2005-05, Vol.122 (17), p.174709-174709

2005

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Long range coupling between defect centres in inorganic nanostructures: valence alternation pairs in nanoscale silica

The Journal of chemical physics, 2012-10, Vol.137 (15), p.154313-154313

2012

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A Systematic Density Functional Study of Molecular Oxygen Adsorption and Dissociation on the (001) Surface of Group IV−VI Transition Metal Carbides

Journal of physical chemistry. C, 2007-11, Vol.111 (45), p.16982-16989

2007

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Comment on “About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error” [J. Chem. Phys. 123, 164110 (2005)]

The Journal of chemical physics, 2006-03, Vol.124 (10), p.107101-107101-3

2006

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Bulk and surface oxygen vacancy formation and diffusion in single crystals, ultrathin films, and metal grown oxide structures

The Journal of chemical physics, 2006-08, Vol.125 (7), p.074711-074711-6

2006

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Antiferromagnetic Exchange Interactions from Hybrid Density Functional Theory

Physical review letters, 1997-08, Vol.79 (8), p.1539-1542

1997

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Density Functional Study of the Adsorption of Atomic Oxygen on the (001) Surface of Early Transition-Metal Carbides

Journal of physical chemistry. C, 2007-01, Vol.111 (3), p.1307-1314

2007

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A study on adatom transport through (√3 × √3)-R30°-CH3S self-assembled monolayers on Au(111) using first principles calculations

Physical chemistry chemical physics : PCCP, 2014-11, Vol.16 (42), p.2367-2373

2014

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Adsorption of gold on TiC(001): Au-C interactions and charge polarization

The Journal of chemical physics, 2007-12, Vol.127 (21), p.211102-211102-4

2007

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Remarks on the Proper Use of the Broken Symmetry Approach to Magnetic Coupling

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1997-10, Vol.101 (42), p.7860-7866

1997

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Extent and limitations of density-functional theory in describing magnetic systems

Physical review. B, Condensed matter and materials physics, 2004, Vol.70 (13), p.132414.1-132414.4, Article 132414

2004

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Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction

Journal of molecular modeling, 2014-09, Vol.20 (9), p.2448, Article 2448

2014

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Adsorption of Xe atoms on the TiO2(1 1 0) surface: A density functional study

Surface science, 2010-02, Vol.604 (3-4), p.428-434

2010

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Mechanisms of Defect Generation and Clustering in CH3S Self-Assembled Monolayers on Au(111)

The journal of physical chemistry letters, 2012-08, Vol.3 (16), p.2159-2163

2012

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Evidence for the formation of different energetically similar atomic structures in Ag(111)-(square root[7] x square root[7])-R19.1 degrees-CH3S

Physical review letters, 2006-12, Vol.97 (22), p.226103-226103

2006

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Ab Initio Study of the Exchange Coupling in Oxalato-Bridged Cu(II) Dinuclear Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-11, Vol.104 (44), p.9983-9989

2000

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Putting error bars on the Ab Initio theoretical estimates of the magnetic coupling constants: The parent compounds of superconducting cuprates as a case study

Journal of computational chemistry, 2004-07, Vol.25 (10), p.1234-1241

2004

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Magnetic coupling in ionic solids studied by density functional theory

The Journal of chemical physics, 1998-02, Vol.108 (6), p.2519-2527

1998

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On the accurate prediction of the optical absorption energy of F-centers in MgO from explicitly correlated ab initio cluster model calculations

The Journal of chemical physics, 2001-07, Vol.115 (3), p.1435-1439

2001

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Role of Kinetics in the Selective Surface Oxidations of Transition Metal Carbides

The journal of physical chemistry. B, 2006-08, Vol.110 (31), p.15454-15458

2006

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Activation of noble metals on metal-carbide surfaces: novel catalysts for CO oxidation, desulfurization and hydrogenation reactions

Physical chemistry chemical physics : PCCP, 2012-01, Vol.14 (2), p.427-438

2012

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On the geometric structure of the (0 0 0 1) hematite surface

Surface science, 2004-06, Vol.558 (1), p.4-14

2004

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Adsorption of Small Palladium Clusters on the Relaxed α-Al2O3(0001) Surface

The journal of physical chemistry. B, 2003-07, Vol.107 (26), p.6411-6424

2003

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First principles analysis of the stability and diffusion of oxygen vacancies in metal oxides

Electronic-structure-based material descriptors: (in)dependence on self-interaction and Hartree-Fock exchange

A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides

Long range coupling between defect centres in inorganic nanostructures: valence alternation pairs in nanoscale silica

A Systematic Density Functional Study of Molecular Oxygen Adsorption and Dissociation on the (001) Surface of Group IV−VI Transition Metal Carbides

Comment on “About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error” [J. Chem. Phys. 123, 164110 (2005)]

Bulk and surface oxygen vacancy formation and diffusion in single crystals, ultrathin films, and metal grown oxide structures

Antiferromagnetic Exchange Interactions from Hybrid Density Functional Theory

Density Functional Study of the Adsorption of Atomic Oxygen on the (001) Surface of Early Transition-Metal Carbides

A study on adatom transport through (√3 × √3)-R30°-CH3S self-assembled monolayers on Au(111) using first principles calculations

Adsorption of gold on TiC(001): Au-C interactions and charge polarization

Remarks on the Proper Use of the Broken Symmetry Approach to Magnetic Coupling

Extent and limitations of density-functional theory in describing magnetic systems

Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction

Adsorption of Xe atoms on the TiO2(1 1 0) surface: A density functional study

Mechanisms of Defect Generation and Clustering in CH3S Self-Assembled Monolayers on Au(111)

Evidence for the formation of different energetically similar atomic structures in Ag(111)-(square root[7] x square root[7])-R19.1 degrees-CH3S

Ab Initio Study of the Exchange Coupling in Oxalato-Bridged Cu(II) Dinuclear Complexes

Putting error bars on the Ab Initio theoretical estimates of the magnetic coupling constants: The parent compounds of superconducting cuprates as a case study

Magnetic coupling in ionic solids studied by density functional theory

On the accurate prediction of the optical absorption energy of F-centers in MgO from explicitly correlated ab initio cluster model calculations

Role of Kinetics in the Selective Surface Oxidations of Transition Metal Carbides

Activation of noble metals on metal-carbide surfaces: novel catalysts for CO oxidation, desulfurization and hydrogenation reactions

On the geometric structure of the (0 0 0 1) hematite surface

Adsorption of Small Palladium Clusters on the Relaxed α-Al2O3(0001) Surface

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