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Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks

Nature communications, 2018-11, Vol.9 (1), p.4899-10, Article 4899

2018

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The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies

New journal of physics, 2008-06, Vol.10 (6), p.063020

2008

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Accurate quasiparticle spectra from self-consistent GW calculations with vertex corrections

Physical review letters, 2007-12, Vol.99 (24), p.246403-246403, Article 246403

2007

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Hybrid functionals applied to extended systems

Journal of physics. Condensed matter, 2008-02, Vol.20 (6), p.064201-064201 (9)

2008

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Cohesive properties and asymptotics of the dispersion interaction in graphite by the random phase approximation

Physical review letters, 2010-11, Vol.105 (19), p.196401-196401, Article 196401

2010

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Linear optical properties in the projector-augmented wave methodology

Physical review. B, Condensed matter and materials physics, 2006-01, Vol.73 (4), Article 045112

2006

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Accurate surface and adsorption energies from many-body perturbation theory

Nature materials, 2010-09, Vol.9 (9), p.741-744

2010

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Screened hybrid density functionals applied to solids

The Journal of chemical physics, 2006-04, Vol.124 (15), p.154709-154709-13

2006

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Charge self-consistent many-body corrections using optimized projected localized orbitals

Journal of physics. Condensed matter, 2018-11, Vol.30 (47), p.475901-475901

2018

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Unraveling the Jahn-Teller effect in Mn-doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional

Physical review. B, Condensed matter and materials physics, 2009-05, Vol.79 (20), Article 201201

2009

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First-principles study of Cu2ZnSnS4 and the related band offsets for photovoltaic applications

Journal of physics. Condensed matter, 2011-10, Vol.23 (40), p.404203-404203

2011

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Novel stabilization mechanism on polar surfaces: ZnO(0001)-Zn

Physical review letters, 2003-01, Vol.90 (1), p.016102-016102, Article 016102

2003

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Accurate density functional calculations for the phonon dispersion relations of graphite layer and carbon nanotubes

Physical review. B, Condensed matter, 2003, Vol.67 (3), Article 035401

2003

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Second-order Møller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set

The Journal of chemical physics, 2009-05, Vol.130 (18), p.184103-184103

2009

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The random phase approximation applied to ice

The Journal of chemical physics, 2014-02, Vol.140 (8), p.084502-084502

2014

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Donor defects and small polarons on the TiO2(110) surface

Journal of applied physics, 2016-05, Vol.119 (18)

2016

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Ab-initio theory of semiconductor band structures: New developments and progress

Physica status solidi. B. Basic research, 2009-08, Vol.246 (8), p.1877-1892

2009

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Electronic correlation effects in transition-metal sulfides

Journal of physics. Condensed matter, 2003-02, Vol.15 (6), p.979-996

2003

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Dual behavior of excess electrons in rutile TiO2

Physica status solidi. PSS-RRL. Rapid research letters, 2013-03, Vol.7 (3), p.199-203

2013

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Merging GW with DMFT and non-local correlations beyond

The European physical journal. ST, Special topics, 2017-07, Vol.226 (11), p.2565-2590

2017

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Polaronic hole trapping in doped BaBiO3

Physical review letters, 2009-06, Vol.102 (25), p.256402-256402

2009

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Embedding for bulk systems using localized atomic orbitals

The Journal of chemical physics, 2017-07, Vol.147 (3), p.034110-034110

2017

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Ab initio study of the (0001) surfaces of hematite and chromia: Influence of strong electronic correlations

Physical review. B, Condensed matter and materials physics, 2004-09, Vol.70 (12), p.125426.1-125426.17, Article 125426

2004

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Molecular adsorption on the surface of strongly correlated transition-metal oxides: A case study for CO/NiO(100)

Physical review. B, Condensed matter and materials physics, 2004-02, Vol.69 (7), Article 075413

2004

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Ab initio molecular dynamics for liquid metals

Journal of non-crystalline solids, 1995-12, Vol.192-193, p.222-229

Kresse, G.

1995

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Tuning the balance between dispersion and entropy to design temperature-responsive flexible metal-organic frameworks

The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies

Accurate quasiparticle spectra from self-consistent GW calculations with vertex corrections

Hybrid functionals applied to extended systems

Cohesive properties and asymptotics of the dispersion interaction in graphite by the random phase approximation

Linear optical properties in the projector-augmented wave methodology

Accurate surface and adsorption energies from many-body perturbation theory

Screened hybrid density functionals applied to solids

Charge self-consistent many-body corrections using optimized projected localized orbitals

Unraveling the Jahn-Teller effect in Mn-doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional

First-principles study of Cu2ZnSnS4 and the related band offsets for photovoltaic applications

Novel stabilization mechanism on polar surfaces: ZnO(0001)-Zn

Accurate density functional calculations for the phonon dispersion relations of graphite layer and carbon nanotubes

Second-order Møller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set

The random phase approximation applied to ice

Donor defects and small polarons on the TiO2(110) surface

Ab-initio theory of semiconductor band structures: New developments and progress

Electronic correlation effects in transition-metal sulfides

Dual behavior of excess electrons in rutile TiO2

Merging GW with DMFT and non-local correlations beyond

Polaronic hole trapping in doped BaBiO3

Embedding for bulk systems using localized atomic orbitals

Ab initio study of the (0001) surfaces of hematite and chromia: Influence of strong electronic correlations

Molecular adsorption on the surface of strongly correlated transition-metal oxides: A case study for CO/NiO(100)

Ab initio molecular dynamics for liquid metals

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