Lista de obras - Joachim Paier - Dominio Público Uruguay

Accurate band gaps and dielectric properties from one-electron theories (abstract only).

artículo científico publicado en 2008

Assessment of correlation energies based on the random-phase approximation

CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set

scholarly article in Physical Review B, vol. 76 no. 19, November 2007

Cooperative formation of long-range ordering in water ad-layers on Fe3O4(111).

artículo científico publicado en 2017

Cu2ZnSnS4as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study

scholarly article in Physical Review B, vol. 79 no. 11, March 2009

Defect energetics in ZnO: A hybrid Hartree-Fock density functional study

scholarly article in Physical Review B, vol. 77 no. 24, June 2008

Density functional theory study of MnO by a hybrid functional approach

scholarly article in Physical Review B, vol. 72 no. 4, July 2005

Dielectric properties and excitons for extended systems from hybrid functionals

scholarly article in Physical Review B, vol. 78 no. 12, September 2008

Elucidating Surface Structure with Action Spectroscopy

artículo científico publicado en 2020

Enantioselectivity of epoxide hydrolase catalysed oxirane ring opening: a 3D QSAR study.

artículo científico publicado en 2003

Erratum: Titration of Ce^{3+} Ions in the CeO_{2}(111) Surface by Au Adatoms [Phys. Rev. Lett. 111, 206101 (2013)]

artículo científico publicado en 2015

Erratum: “Hybrid functionals including random phase approximation correlation and second-order screened exchange” [J. Chem. Phys. 132, 094103 (2010)]

correction of a scholarly article

Erratum: “Screened hybrid density functionals applied to solids” [J. Chem. Phys. 124, 154709 (2006)]

scholarly article published in Journal of Chemical Physics

Formation of carbonate and oxalate species on a Cobalt-modified Fe3O4(111) surface: Comparison of DFT+U, hybrid functionals, and the random phase approximation

artículo científico publicado en 2022

Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations

scholarly article in Physical Review B, vol. 75 no. 19, May 2007

Hybrid functionals applied to extended systems

scientific article published on 24 January 2008

Hybrid functionals including random phase approximation correlation and second-order screened exchange

artículo científico publicado en 2010

O2 Activation on Ceria Catalysts-The Importance of Substrate Crystallographic Orientation

artículo científico publicado en 2017

Optical spectra of Si nanocrystallites: Bethe-Salpeter approach versus time-dependent density-functional theory

scholarly article in Physical Review B, vol. 78 no. 19, November 2008

Oxygen defects and surface chemistry of ceria: quantum chemical studies compared to experiment

artículo científico publicado en 2013

Photochemistry of ethylene: a multireference configuration interaction investigation of the excited-state energy surfaces

artículo científico publicado en 2004

Reduction and oxidation of Au adatoms on the CeO2(111) surface - DFT+U versus hybrid functionals

artículo científico publicado en 2017

Screened hybrid density functionals applied to solids.

artículo científico publicado en 2006

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

artículo científico publicado en 2009

Sites for methane activation on lithium-doped magnesium oxide surfaces

artículo científico publicado en 2014

Stability and migration barriers of small vanadium oxide clusters on the CeO2(111) surface studied by density functional theory.

artículo científico publicado en 2013

Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O.

artículo científico publicado en 2016

Support effect in oxide catalysis: methanol oxidation on vanadia/ceria

artículo científico publicado en 2014

Surface Termination of Fe3O4(111) Films Studied by CO Adsorption Revisited.

artículo científico publicado en 2017

Surface structure of V_{2}O_{3}(0001) revisited

artículo científico publicado en 2015

The AM05 density functional applied to solids

artículo científico publicado en 2008

The Perdew–Burke–Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set

scientific article published on 01 June 2005

Titration of Ce3+ ions in the CeO2(111) surface by Au adatoms

artículo científico publicado en 2013

Toward an Understanding of Selective Alkyne Hydrogenation on Ceria: On the Impact of O Vacancies on H2 Interaction with CeO2(111).

artículo científico publicado en 2017

Van der Waals interactions in ionic and semiconductor solids

artículo científico publicado en 2011

Vibrational properties of CO2 adsorbed on the Fe3O4 (111) surface: Insights gained from DFT

scientific article published on 01 March 2020

Water Interaction with Iron Oxides

artículo científico publicado en 2015

Water adsorption on the Fe3O4(111) surface: dissociation and network formation

artículo científico publicado en 2018

Why does the B3LYP hybrid functional fail for metals?

scientific article published on 01 July 2007

Lista de obras de Joachim Paier

Accurate band gaps and dielectric properties from one-electron theories (abstract only).

Assessment of correlation energies based on the random-phase approximation

CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set

Cooperative formation of long-range ordering in water ad-layers on Fe3O4(111).

Cu2ZnSnS4as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study

Defect energetics in ZnO: A hybrid Hartree-Fock density functional study

Density functional theory study of MnO by a hybrid functional approach

Dielectric properties and excitons for extended systems from hybrid functionals

Elucidating Surface Structure with Action Spectroscopy

Enantioselectivity of epoxide hydrolase catalysed oxirane ring opening: a 3D QSAR study.

Erratum: Titration of Ce^{3+} Ions in the CeO_{2}(111) Surface by Au Adatoms [Phys. Rev. Lett. 111, 206101 (2013)]

Erratum: “Hybrid functionals including random phase approximation correlation and second-order screened exchange” [J. Chem. Phys. 132, 094103 (2010)]

Erratum: “Screened hybrid density functionals applied to solids” [J. Chem. Phys. 124, 154709 (2006)]

Formation of carbonate and oxalate species on a Cobalt-modified Fe3O4(111) surface: Comparison of DFT+U, hybrid functionals, and the random phase approximation

Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations

Hybrid functionals applied to extended systems

Hybrid functionals including random phase approximation correlation and second-order screened exchange

O2 Activation on Ceria Catalysts-The Importance of Substrate Crystallographic Orientation

Optical spectra of Si nanocrystallites: Bethe-Salpeter approach versus time-dependent density-functional theory

Oxygen defects and surface chemistry of ceria: quantum chemical studies compared to experiment

Photochemistry of ethylene: a multireference configuration interaction investigation of the excited-state energy surfaces

Reduction and oxidation of Au adatoms on the CeO2(111) surface - DFT+U versus hybrid functionals

Screened hybrid density functionals applied to solids.

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

Sites for methane activation on lithium-doped magnesium oxide surfaces

Stability and migration barriers of small vanadium oxide clusters on the CeO2(111) surface studied by density functional theory.

Structural and Electronic Effects on the Properties of Fe2(dobdc) upon Oxidation with N2O.

Support effect in oxide catalysis: methanol oxidation on vanadia/ceria

Surface Termination of Fe3O4(111) Films Studied by CO Adsorption Revisited.

Surface structure of V_{2}O_{3}(0001) revisited

The AM05 density functional applied to solids

The Perdew–Burke–Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set

Titration of Ce3+ ions in the CeO2(111) surface by Au adatoms

Toward an Understanding of Selective Alkyne Hydrogenation on Ceria: On the Impact of O Vacancies on H2 Interaction with CeO2(111).

Van der Waals interactions in ionic and semiconductor solids

Vibrational properties of CO2 adsorbed on the Fe3O4 (111) surface: Insights gained from DFT

Water Interaction with Iron Oxides

Water adsorption on the Fe3O4(111) surface: dissociation and network formation

Why does the B3LYP hybrid functional fail for metals?